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/dddd-2f67f30e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dddd-2f67f30e/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/dddd-2f67f30e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dddd-2f67f30e/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/dddd-2f67f30e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dddd-2f67f30e/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/dddd-2f67f30e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dddd-2f67f30e/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/dddd-2f67f30e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dddd-2f67f30e/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/dddd-2f67f30e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dddd-2f67f30e/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/dddd-2f67f30e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dddd-2f67f30e/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/dddd-2f67f30e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dddd-2f67f30e/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/dddd-2f67f30e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dddd-2f67f30e/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/dddd-2f67f30e/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dddd-2f67f30e/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: 4
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -1185.566749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.566749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.116237 (E_RNA)
where:
Base-Base interactions energy: -742.138
where: short stacking energy: -363.707
Base-Backbone interact. energy: 0.384
local terms energy: -450.361721
where:
bonds (distance) C4'-P energy: -88.339
bonds (distance) P-C4' energy: -98.990
flat angles C4'-P-C4' energy: -100.394
flat angles P-C4'-P energy: -64.701
tors. eta vs tors. theta energy: -97.938
Dist. restrs. and SS energy: 6.549 (S_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: 6
Temperature: 1.050000
Total energy: -1143.256538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.256538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.913095 (E_RNA)
where:
Base-Base interactions energy: -713.750
where: short stacking energy: -354.154
Base-Backbone interact. energy: -0.742
local terms energy: -435.421244
where:
bonds (distance) C4'-P energy: -90.061
bonds (distance) P-C4' energy: -90.525
flat angles C4'-P-C4' energy: -96.514
flat angles P-C4'-P energy: -63.222
tors. eta vs tors. theta energy: -95.100
Dist. restrs. and SS energy: 6.657 (S_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: 4
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -1295.422380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.422380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.358346 (E_RNA)
where:
Base-Base interactions energy: -849.430
where: short stacking energy: -381.808
Base-Backbone interact. energy: -2.578
local terms energy: -451.349948
where:
bonds (distance) C4'-P energy: -87.689
bonds (distance) P-C4' energy: -99.763
flat angles C4'-P-C4' energy: -99.094
flat angles P-C4'-P energy: -58.310
tors. eta vs tors. theta energy: -106.494
Dist. restrs. and SS energy: 7.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -1212.526126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.526126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.052145 (E_RNA)
where:
Base-Base interactions energy: -792.206
where: short stacking energy: -398.230
Base-Backbone interact. energy: 0.597
local terms energy: -427.442649
where:
bonds (distance) C4'-P energy: -82.922
bonds (distance) P-C4' energy: -91.529
flat angles C4'-P-C4' energy: -101.200
flat angles P-C4'-P energy: -47.376
tors. eta vs tors. theta energy: -104.415
Dist. restrs. and SS energy: 6.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 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: 3
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -1087.679453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.679453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.484645 (E_RNA)
where:
Base-Base interactions energy: -711.167
where: short stacking energy: -341.913
Base-Backbone interact. energy: 0.540
local terms energy: -381.858390
where:
bonds (distance) C4'-P energy: -86.449
bonds (distance) P-C4' energy: -99.263
flat angles C4'-P-C4' energy: -90.180
flat angles P-C4'-P energy: -37.647
tors. eta vs tors. theta energy: -68.319
Dist. restrs. and SS energy: 4.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -1062.777709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.777709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.689109 (E_RNA)
where:
Base-Base interactions energy: -674.524
where: short stacking energy: -277.558
Base-Backbone interact. energy: -1.053
local terms energy: -388.112020
where:
bonds (distance) C4'-P energy: -76.106
bonds (distance) P-C4' energy: -97.426
flat angles C4'-P-C4' energy: -96.652
flat angles P-C4'-P energy: -59.607
tors. eta vs tors. theta energy: -58.322
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: 7
Temperature: 1.200000
Total energy: -1064.292583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.292583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.340762 (E_RNA)
where:
Base-Base interactions energy: -682.997
where: short stacking energy: -302.889
Base-Backbone interact. energy: 2.453
local terms energy: -388.796865
where:
bonds (distance) C4'-P energy: -70.522
bonds (distance) P-C4' energy: -79.347
flat angles C4'-P-C4' energy: -103.862
flat angles P-C4'-P energy: -61.798
tors. eta vs tors. theta energy: -73.267
Dist. restrs. and SS energy: 5.048 (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: 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: 4
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -1376.270297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.270297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.291219 (E_RNA)
where:
Base-Base interactions energy: -896.849
where: short stacking energy: -403.204
Base-Backbone interact. energy: 2.343
local terms energy: -487.785267
where:
bonds (distance) C4'-P energy: -94.189
bonds (distance) P-C4' energy: -112.695
flat angles C4'-P-C4' energy: -99.717
flat angles P-C4'-P energy: -65.370
tors. eta vs tors. theta energy: -115.814
Dist. restrs. and SS energy: 6.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -1294.874239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.874239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.169192 (E_RNA)
where:
Base-Base interactions energy: -835.969
where: short stacking energy: -399.960
Base-Backbone interact. energy: -1.147
local terms energy: -467.053325
where:
bonds (distance) C4'-P energy: -96.659
bonds (distance) P-C4' energy: -95.632
flat angles C4'-P-C4' energy: -108.823
flat angles P-C4'-P energy: -59.584
tors. eta vs tors. theta energy: -106.355
Dist. restrs. and SS energy: 9.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 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: 2
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -1140.088998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.088998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.736556 (E_RNA)
where:
Base-Base interactions energy: -712.258
where: short stacking energy: -358.503
Base-Backbone interact. energy: 1.331
local terms energy: -437.809449
where:
bonds (distance) C4'-P energy: -90.811
bonds (distance) P-C4' energy: -80.858
flat angles C4'-P-C4' energy: -103.007
flat angles P-C4'-P energy: -64.459
tors. eta vs tors. theta energy: -98.675
Dist. restrs. and SS energy: 8.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -1131.786653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.786653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.370042 (E_RNA)
where:
Base-Base interactions energy: -710.641
where: short stacking energy: -330.751
Base-Backbone interact. energy: -1.252
local terms energy: -421.477063
where:
bonds (distance) C4'-P energy: -94.512
bonds (distance) P-C4' energy: -91.019
flat angles C4'-P-C4' energy: -96.670
flat angles P-C4'-P energy: -49.549
tors. eta vs tors. theta energy: -89.726
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: 3
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -1021.008309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.008309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.611422 (E_RNA)
where:
Base-Base interactions energy: -667.462
where: short stacking energy: -292.793
Base-Backbone interact. energy: -1.854
local terms energy: -361.295444
where:
bonds (distance) C4'-P energy: -83.371
bonds (distance) P-C4' energy: -84.533
flat angles C4'-P-C4' energy: -93.592
flat angles P-C4'-P energy: -43.813
tors. eta vs tors. theta energy: -55.987
Dist. restrs. and SS energy: 9.603 (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: 7
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -1094.161609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.161609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.392627 (E_RNA)
where:
Base-Base interactions energy: -714.570
where: short stacking energy: -312.039
Base-Backbone interact. energy: -0.657
local terms energy: -381.165095
where:
bonds (distance) C4'-P energy: -88.197
bonds (distance) P-C4' energy: -69.789
flat angles C4'-P-C4' energy: -96.073
flat angles P-C4'-P energy: -53.849
tors. eta vs tors. theta energy: -73.257
Dist. restrs. and SS energy: 2.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -1094.731252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.731252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.032126 (E_RNA)
where:
Base-Base interactions energy: -724.247
where: short stacking energy: -326.672
Base-Backbone interact. energy: -0.736
local terms energy: -371.049379
where:
bonds (distance) C4'-P energy: -78.854
bonds (distance) P-C4' energy: -85.606
flat angles C4'-P-C4' energy: -85.777
flat angles P-C4'-P energy: -50.167
tors. eta vs tors. theta energy: -70.645
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: 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: 4
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -1379.275743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.275743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.665387 (E_RNA)
where:
Base-Base interactions energy: -923.243
where: short stacking energy: -411.071
Base-Backbone interact. energy: 1.900
local terms energy: -466.321892
where:
bonds (distance) C4'-P energy: -93.851
bonds (distance) P-C4' energy: -100.722
flat angles C4'-P-C4' energy: -104.463
flat angles P-C4'-P energy: -62.121
tors. eta vs tors. theta energy: -105.165
Dist. restrs. and SS energy: 8.390 (S_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: 9
Temperature: 0.950000
Total energy: -1256.079807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.079807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.283034 (E_RNA)
where:
Base-Base interactions energy: -812.641
where: short stacking energy: -378.572
Base-Backbone interact. energy: -0.365
local terms energy: -451.277432
where:
bonds (distance) C4'-P energy: -96.376
bonds (distance) P-C4' energy: -89.977
flat angles C4'-P-C4' energy: -107.002
flat angles P-C4'-P energy: -66.003
tors. eta vs tors. theta energy: -91.919
Dist. restrs. and SS energy: 8.203 (S_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: 10
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -1229.414293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.414293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.041305 (E_RNA)
where:
Base-Base interactions energy: -772.551
where: short stacking energy: -377.072
Base-Backbone interact. energy: -1.597
local terms energy: -456.893529
where:
bonds (distance) C4'-P energy: -92.803
bonds (distance) P-C4' energy: -89.702
flat angles C4'-P-C4' energy: -112.023
flat angles P-C4'-P energy: -58.136
tors. eta vs tors. theta energy: -104.230
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: 5, replica: 2
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -1111.808219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.808219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.357615 (E_RNA)
where:
Base-Base interactions energy: -720.294
where: short stacking energy: -315.293
Base-Backbone interact. energy: -1.175
local terms energy: -394.888644
where:
bonds (distance) C4'-P energy: -71.152
bonds (distance) P-C4' energy: -92.339
flat angles C4'-P-C4' energy: -106.112
flat angles P-C4'-P energy: -51.343
tors. eta vs tors. theta energy: -73.943
Dist. restrs. and SS energy: 4.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -1164.393709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.393709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.322394 (E_RNA)
where:
Base-Base interactions energy: -759.626
where: short stacking energy: -336.377
Base-Backbone interact. energy: -1.500
local terms energy: -405.195695
where:
bonds (distance) C4'-P energy: -84.285
bonds (distance) P-C4' energy: -81.914
flat angles C4'-P-C4' energy: -95.042
flat angles P-C4'-P energy: -45.921
tors. eta vs tors. theta energy: -98.033
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: 3
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -1011.190987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.190987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.502791 (E_RNA)
where:
Base-Base interactions energy: -644.816
where: short stacking energy: -296.854
Base-Backbone interact. energy: -0.293
local terms energy: -370.394422
where:
bonds (distance) C4'-P energy: -77.461
bonds (distance) P-C4' energy: -87.478
flat angles C4'-P-C4' energy: -92.703
flat angles P-C4'-P energy: -47.222
tors. eta vs tors. theta energy: -65.531
Dist. restrs. and SS energy: 4.312 (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: 9
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -1104.480725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.480725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.714369 (E_RNA)
where:
Base-Base interactions energy: -704.846
where: short stacking energy: -320.833
Base-Backbone interact. energy: 2.019
local terms energy: -402.888093
where:
bonds (distance) C4'-P energy: -82.729
bonds (distance) P-C4' energy: -83.798
flat angles C4'-P-C4' energy: -102.226
flat angles P-C4'-P energy: -50.270
tors. eta vs tors. theta energy: -83.864
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: 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: 4
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -1380.453645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.453645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.483325 (E_RNA)
where:
Base-Base interactions energy: -917.322
where: short stacking energy: -409.056
Base-Backbone interact. energy: 3.262
local terms energy: -473.422747
where:
bonds (distance) C4'-P energy: -88.638
bonds (distance) P-C4' energy: -100.301
flat angles C4'-P-C4' energy: -106.348
flat angles P-C4'-P energy: -63.454
tors. eta vs tors. theta energy: -114.682
Dist. restrs. and SS energy: 7.030 (S_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: 10
Temperature: 0.950000
Total energy: -1317.038939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.038939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.886077 (E_RNA)
where:
Base-Base interactions energy: -848.840
where: short stacking energy: -395.007
Base-Backbone interact. energy: -1.960
local terms energy: -478.085855
where:
bonds (distance) C4'-P energy: -98.989
bonds (distance) P-C4' energy: -92.340
flat angles C4'-P-C4' energy: -106.449
flat angles P-C4'-P energy: -70.259
tors. eta vs tors. theta energy: -110.048
Dist. restrs. and SS energy: 11.847 (S_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: 10
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -1257.663418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.663418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.361433 (E_RNA)
where:
Base-Base interactions energy: -823.462
where: short stacking energy: -391.139
Base-Backbone interact. energy: -1.108
local terms energy: -433.791781
where:
bonds (distance) C4'-P energy: -84.049
bonds (distance) P-C4' energy: -79.635
flat angles C4'-P-C4' energy: -98.325
flat angles P-C4'-P energy: -70.151
tors. eta vs tors. theta energy: -101.632
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: 7
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -1202.093872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.093872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.856849 (E_RNA)
where:
Base-Base interactions energy: -771.743
where: short stacking energy: -353.948
Base-Backbone interact. energy: -0.470
local terms energy: -434.643145
where:
bonds (distance) C4'-P energy: -83.651
bonds (distance) P-C4' energy: -97.653
flat angles C4'-P-C4' energy: -95.346
flat angles P-C4'-P energy: -63.187
tors. eta vs tors. theta energy: -94.806
Dist. restrs. and SS energy: 4.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -1105.294848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.294848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.083578 (E_RNA)
where:
Base-Base interactions energy: -722.521
where: short stacking energy: -332.662
Base-Backbone interact. energy: -1.071
local terms energy: -389.491421
where:
bonds (distance) C4'-P energy: -83.166
bonds (distance) P-C4' energy: -83.961
flat angles C4'-P-C4' energy: -89.875
flat angles P-C4'-P energy: -61.558
tors. eta vs tors. theta energy: -70.932
Dist. restrs. and SS energy: 7.789 (S_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: 10
Temperature: 1.200000
Total energy: -1125.096153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.096153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.794146 (E_RNA)
where:
Base-Base interactions energy: -734.939
where: short stacking energy: -308.233
Base-Backbone interact. energy: -2.454
local terms energy: -388.401240
where:
bonds (distance) C4'-P energy: -86.255
bonds (distance) P-C4' energy: -76.240
flat angles C4'-P-C4' energy: -94.142
flat angles P-C4'-P energy: -60.386
tors. eta vs tors. theta energy: -71.377
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: 8, replica: 3
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -989.975396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.975396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.267237 (E_RNA)
where:
Base-Base interactions energy: -643.530
where: short stacking energy: -282.189
Base-Backbone interact. energy: 1.982
local terms energy: -352.718850
where:
bonds (distance) C4'-P energy: -80.990
bonds (distance) P-C4' energy: -85.350
flat angles C4'-P-C4' energy: -72.106
flat angles P-C4'-P energy: -57.024
tors. eta vs tors. theta energy: -57.249
Dist. restrs. and SS energy: 4.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 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: 4
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -1409.785686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.785686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.097768 (E_RNA)
where:
Base-Base interactions energy: -932.853
where: short stacking energy: -407.895
Base-Backbone interact. energy: -2.530
local terms energy: -476.714949
where:
bonds (distance) C4'-P energy: -98.008
bonds (distance) P-C4' energy: -103.072
flat angles C4'-P-C4' energy: -96.317
flat angles P-C4'-P energy: -71.471
tors. eta vs tors. theta energy: -107.846
Dist. restrs. and SS energy: 2.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 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: 1
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -1324.574667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.574667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.035392 (E_RNA)
where:
Base-Base interactions energy: -865.029
where: short stacking energy: -408.561
Base-Backbone interact. energy: -1.498
local terms energy: -466.508569
where:
bonds (distance) C4'-P energy: -102.411
bonds (distance) P-C4' energy: -93.196
flat angles C4'-P-C4' energy: -92.673
flat angles P-C4'-P energy: -66.933
tors. eta vs tors. theta energy: -111.296
Dist. restrs. and SS energy: 8.461 (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: 10
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -1255.563582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.563582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.454702 (E_RNA)
where:
Base-Base interactions energy: -795.020
where: short stacking energy: -388.956
Base-Backbone interact. energy: 0.390
local terms energy: -461.824117
where:
bonds (distance) C4'-P energy: -95.690
bonds (distance) P-C4' energy: -84.403
flat angles C4'-P-C4' energy: -89.888
flat angles P-C4'-P energy: -74.495
tors. eta vs tors. theta energy: -117.347
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: 5, replica: 7
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -1222.833756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.833756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.221008 (E_RNA)
where:
Base-Base interactions energy: -789.571
where: short stacking energy: -370.628
Base-Backbone interact. energy: 0.319
local terms energy: -435.968983
where:
bonds (distance) C4'-P energy: -63.680
bonds (distance) P-C4' energy: -89.868
flat angles C4'-P-C4' energy: -104.316
flat angles P-C4'-P energy: -68.407
tors. eta vs tors. theta energy: -109.697
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -1165.465143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.465143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.789446 (E_RNA)
where:
Base-Base interactions energy: -765.692
where: short stacking energy: -319.039
Base-Backbone interact. energy: -0.385
local terms energy: -400.712064
where:
bonds (distance) C4'-P energy: -84.387
bonds (distance) P-C4' energy: -82.313
flat angles C4'-P-C4' energy: -83.374
flat angles P-C4'-P energy: -73.983
tors. eta vs tors. theta energy: -76.655
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: 7, replica: 2
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -1087.604945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.604945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.420471 (E_RNA)
where:
Base-Base interactions energy: -692.778
where: short stacking energy: -302.002
Base-Backbone interact. energy: 0.552
local terms energy: -403.194719
where:
bonds (distance) C4'-P energy: -88.498
bonds (distance) P-C4' energy: -79.742
flat angles C4'-P-C4' energy: -101.029
flat angles P-C4'-P energy: -49.636
tors. eta vs tors. theta energy: -84.290
Dist. restrs. and SS energy: 7.816 (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: 3
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -1009.360616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.360616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.527972 (E_RNA)
where:
Base-Base interactions energy: -661.836
where: short stacking energy: -303.715
Base-Backbone interact. energy: -4.391
local terms energy: -349.301637
where:
bonds (distance) C4'-P energy: -80.670
bonds (distance) P-C4' energy: -77.421
flat angles C4'-P-C4' energy: -91.163
flat angles P-C4'-P energy: -41.709
tors. eta vs tors. theta energy: -58.338
Dist. restrs. and SS energy: 6.167 (S_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: 4
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -1378.436779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.436779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.211975 (E_RNA)
where:
Base-Base interactions energy: -911.014
where: short stacking energy: -407.222
Base-Backbone interact. energy: -1.305
local terms energy: -468.893270
where:
bonds (distance) C4'-P energy: -92.387
bonds (distance) P-C4' energy: -92.094
flat angles C4'-P-C4' energy: -107.802
flat angles P-C4'-P energy: -61.366
tors. eta vs tors. theta energy: -115.245
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: 3, replica: 1
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -1328.772084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.772084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.358914 (E_RNA)
where:
Base-Base interactions energy: -867.136
where: short stacking energy: -409.819
Base-Backbone interact. energy: -0.604
local terms energy: -469.618863
where:
bonds (distance) C4'-P energy: -90.472
bonds (distance) P-C4' energy: -85.192
flat angles C4'-P-C4' energy: -99.682
flat angles P-C4'-P energy: -78.049
tors. eta vs tors. theta energy: -116.224
Dist. restrs. and SS energy: 8.587 (S_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: 12
Temperature: 1.050000
Total energy: -1254.971368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.971368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.448726 (E_RNA)
where:
Base-Base interactions energy: -817.554
where: short stacking energy: -356.612
Base-Backbone interact. energy: -0.732
local terms energy: -438.163351
where:
bonds (distance) C4'-P energy: -89.199
bonds (distance) P-C4' energy: -75.663
flat angles C4'-P-C4' energy: -106.308
flat angles P-C4'-P energy: -68.758
tors. eta vs tors. theta energy: -98.236
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: 5, replica: 7
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -1248.940755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.940755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.621057 (E_RNA)
where:
Base-Base interactions energy: -813.984
where: short stacking energy: -377.623
Base-Backbone interact. energy: -2.835
local terms energy: -432.802045
where:
bonds (distance) C4'-P energy: -86.825
bonds (distance) P-C4' energy: -91.885
flat angles C4'-P-C4' energy: -95.275
flat angles P-C4'-P energy: -60.051
tors. eta vs tors. theta energy: -98.766
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: 6, replica: 9
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -1151.915940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.915940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.562281 (E_RNA)
where:
Base-Base interactions energy: -751.531
where: short stacking energy: -332.090
Base-Backbone interact. energy: 0.693
local terms energy: -401.724654
where:
bonds (distance) C4'-P energy: -78.236
bonds (distance) P-C4' energy: -89.491
flat angles C4'-P-C4' energy: -87.707
flat angles P-C4'-P energy: -61.934
tors. eta vs tors. theta energy: -84.356
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: 7, replica: 2
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -1046.541278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.541278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.449952 (E_RNA)
where:
Base-Base interactions energy: -666.765
where: short stacking energy: -327.011
Base-Backbone interact. energy: -2.139
local terms energy: -382.546098
where:
bonds (distance) C4'-P energy: -88.223
bonds (distance) P-C4' energy: -89.768
flat angles C4'-P-C4' energy: -81.748
flat angles P-C4'-P energy: -44.168
tors. eta vs tors. theta energy: -78.639
Dist. restrs. and SS energy: 4.909 (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: 3
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -1050.624467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.624467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.624255 (E_RNA)
where:
Base-Base interactions energy: -691.736
where: short stacking energy: -312.126
Base-Backbone interact. energy: -1.615
local terms energy: -362.273579
where:
bonds (distance) C4'-P energy: -84.174
bonds (distance) P-C4' energy: -81.482
flat angles C4'-P-C4' energy: -73.776
flat angles P-C4'-P energy: -50.733
tors. eta vs tors. theta energy: -72.109
Dist. restrs. and SS energy: 5.000 (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: 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: 4
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -1371.397511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.397511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.823658 (E_RNA)
where:
Base-Base interactions energy: -915.952
where: short stacking energy: -427.416
Base-Backbone interact. energy: 7.872
local terms energy: -470.744371
where:
bonds (distance) C4'-P energy: -98.513
bonds (distance) P-C4' energy: -84.292
flat angles C4'-P-C4' energy: -98.992
flat angles P-C4'-P energy: -72.442
tors. eta vs tors. theta energy: -116.506
Dist. restrs. and SS energy: 7.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -1290.248201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.248201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.743295 (E_RNA)
where:
Base-Base interactions energy: -811.194
where: short stacking energy: -379.408
Base-Backbone interact. energy: -0.440
local terms energy: -484.109362
where:
bonds (distance) C4'-P energy: -87.608
bonds (distance) P-C4' energy: -103.519
flat angles C4'-P-C4' energy: -110.015
flat angles P-C4'-P energy: -74.596
tors. eta vs tors. theta energy: -108.372
Dist. restrs. and SS energy: 5.495 (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: 7
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -1279.018506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.018506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.214795 (E_RNA)
where:
Base-Base interactions energy: -828.179
where: short stacking energy: -367.359
Base-Backbone interact. energy: -1.426
local terms energy: -450.610256
where:
bonds (distance) C4'-P energy: -76.600
bonds (distance) P-C4' energy: -100.603
flat angles C4'-P-C4' energy: -102.176
flat angles P-C4'-P energy: -74.329
tors. eta vs tors. theta energy: -96.903
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: 10
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -1210.952363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.952363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.105428 (E_RNA)
where:
Base-Base interactions energy: -776.292
where: short stacking energy: -375.912
Base-Backbone interact. energy: -1.160
local terms energy: -434.653823
where:
bonds (distance) C4'-P energy: -80.401
bonds (distance) P-C4' energy: -88.198
flat angles C4'-P-C4' energy: -90.810
flat angles P-C4'-P energy: -69.101
tors. eta vs tors. theta energy: -106.144
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: 6, replica: 9
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -1176.301236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.301236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.282594 (E_RNA)
where:
Base-Base interactions energy: -760.569
where: short stacking energy: -325.708
Base-Backbone interact. energy: -1.732
local terms energy: -414.981493
where:
bonds (distance) C4'-P energy: -84.280
bonds (distance) P-C4' energy: -82.571
flat angles C4'-P-C4' energy: -86.715
flat angles P-C4'-P energy: -60.477
tors. eta vs tors. theta energy: -100.938
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: 13
Temperature: 1.200000
Total energy: -1049.947133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.947133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.935216 (E_RNA)
where:
Base-Base interactions energy: -646.356
where: short stacking energy: -293.242
Base-Backbone interact. energy: -1.644
local terms energy: -405.935199
where:
bonds (distance) C4'-P energy: -69.325
bonds (distance) P-C4' energy: -91.996
flat angles C4'-P-C4' energy: -93.210
flat angles P-C4'-P energy: -66.322
tors. eta vs tors. theta energy: -85.082
Dist. restrs. and SS energy: 3.988 (S_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: 13
Temperature: 1.250000
Total energy: -1100.630613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.630613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.092383 (E_RNA)
where:
Base-Base interactions energy: -731.712
where: short stacking energy: -300.892
Base-Backbone interact. energy: 0.849
local terms energy: -375.229580
where:
bonds (distance) C4'-P energy: -79.548
bonds (distance) P-C4' energy: -75.530
flat angles C4'-P-C4' energy: -73.542
flat angles P-C4'-P energy: -69.468
tors. eta vs tors. theta energy: -77.142
Dist. restrs. and SS energy: 5.462 (S_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: 13
Temperature: 1.300000
Total energy: -1052.404136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.404136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.081204 (E_RNA)
where:
Base-Base interactions energy: -678.413
where: short stacking energy: -295.047
Base-Backbone interact. energy: -2.164
local terms energy: -374.505027
where:
bonds (distance) C4'-P energy: -83.542
bonds (distance) P-C4' energy: -91.476
flat angles C4'-P-C4' energy: -70.090
flat angles P-C4'-P energy: -51.404
tors. eta vs tors. theta energy: -77.992
Dist. restrs. and SS energy: 2.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 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: 4
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -1421.318563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1421.318563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.826746 (E_RNA)
where:
Base-Base interactions energy: -961.818
where: short stacking energy: -437.084
Base-Backbone interact. energy: 1.915
local terms energy: -468.923554
where:
bonds (distance) C4'-P energy: -70.434
bonds (distance) P-C4' energy: -96.802
flat angles C4'-P-C4' energy: -117.719
flat angles P-C4'-P energy: -68.408
tors. eta vs tors. theta energy: -115.561
Dist. restrs. and SS energy: 7.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -1415.692861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.692861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.828098 (E_RNA)
where:
Base-Base interactions energy: -924.594
where: short stacking energy: -452.269
Base-Backbone interact. energy: -2.122
local terms energy: -492.111821
where:
bonds (distance) C4'-P energy: -94.964
bonds (distance) P-C4' energy: -85.572
flat angles C4'-P-C4' energy: -107.597
flat angles P-C4'-P energy: -62.802
tors. eta vs tors. theta energy: -141.176
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: 4, replica: 7
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -1381.281091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.281091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.754407 (E_RNA)
where:
Base-Base interactions energy: -903.710
where: short stacking energy: -417.040
Base-Backbone interact. energy: -2.165
local terms energy: -475.879578
where:
bonds (distance) C4'-P energy: -90.754
bonds (distance) P-C4' energy: -95.564
flat angles C4'-P-C4' energy: -105.909
flat angles P-C4'-P energy: -60.251
tors. eta vs tors. theta energy: -123.402
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: 5, replica: 10
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -1228.890342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.890342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.575992 (E_RNA)
where:
Base-Base interactions energy: -786.725
where: short stacking energy: -355.235
Base-Backbone interact. energy: 0.272
local terms energy: -443.122542
where:
bonds (distance) C4'-P energy: -90.000
bonds (distance) P-C4' energy: -94.241
flat angles C4'-P-C4' energy: -112.492
flat angles P-C4'-P energy: -54.078
tors. eta vs tors. theta energy: -92.312
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: 6, replica: 9
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -1192.782644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.782644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.842236 (E_RNA)
where:
Base-Base interactions energy: -778.384
where: short stacking energy: -334.585
Base-Backbone interact. energy: -1.952
local terms energy: -413.506516
where:
bonds (distance) C4'-P energy: -88.268
bonds (distance) P-C4' energy: -81.180
flat angles C4'-P-C4' energy: -99.889
flat angles P-C4'-P energy: -61.951
tors. eta vs tors. theta energy: -82.218
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: 7, replica: 3
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -1148.398662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.398662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.454297 (E_RNA)
where:
Base-Base interactions energy: -763.973
where: short stacking energy: -349.703
Base-Backbone interact. energy: 2.510
local terms energy: -393.991807
where:
bonds (distance) C4'-P energy: -88.572
bonds (distance) P-C4' energy: -78.520
flat angles C4'-P-C4' energy: -85.000
flat angles P-C4'-P energy: -64.194
tors. eta vs tors. theta energy: -77.706
Dist. restrs. and SS energy: 7.056 (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: 2
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -1000.160550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.160550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.590455 (E_RNA)
where:
Base-Base interactions energy: -641.971
where: short stacking energy: -270.937
Base-Backbone interact. energy: 0.383
local terms energy: -367.003105
where:
bonds (distance) C4'-P energy: -82.627
bonds (distance) P-C4' energy: -81.226
flat angles C4'-P-C4' energy: -85.480
flat angles P-C4'-P energy: -51.157
tors. eta vs tors. theta energy: -66.513
Dist. restrs. and SS energy: 8.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -1017.105984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.105984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.156788 (E_RNA)
where:
Base-Base interactions energy: -670.473
where: short stacking energy: -287.236
Base-Backbone interact. energy: 2.838
local terms energy: -350.521229
where:
bonds (distance) C4'-P energy: -62.741
bonds (distance) P-C4' energy: -86.611
flat angles C4'-P-C4' energy: -92.894
flat angles P-C4'-P energy: -49.197
tors. eta vs tors. theta energy: -59.078
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: 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: 1
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -1421.665218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1421.665218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.148146 (E_RNA)
where:
Base-Base interactions energy: -905.752
where: short stacking energy: -421.980
Base-Backbone interact. energy: -2.133
local terms energy: -515.263373
where:
bonds (distance) C4'-P energy: -96.776
bonds (distance) P-C4' energy: -105.427
flat angles C4'-P-C4' energy: -104.662
flat angles P-C4'-P energy: -82.505
tors. eta vs tors. theta energy: -125.894
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: 3, replica: 4
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -1355.303075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.303075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.066975 (E_RNA)
where:
Base-Base interactions energy: -908.196
where: short stacking energy: -407.466
Base-Backbone interact. energy: -2.581
local terms energy: -451.289592
where:
bonds (distance) C4'-P energy: -81.888
bonds (distance) P-C4' energy: -108.890
flat angles C4'-P-C4' energy: -92.656
flat angles P-C4'-P energy: -63.627
tors. eta vs tors. theta energy: -104.228
Dist. restrs. and SS energy: 6.764 (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: 7
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -1337.052966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.052966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.519660 (E_RNA)
where:
Base-Base interactions energy: -885.158
where: short stacking energy: -403.634
Base-Backbone interact. energy: -2.332
local terms energy: -451.029600
where:
bonds (distance) C4'-P energy: -98.846
bonds (distance) P-C4' energy: -86.015
flat angles C4'-P-C4' energy: -91.874
flat angles P-C4'-P energy: -67.791
tors. eta vs tors. theta energy: -106.503
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: 5, replica: 10
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -1300.156970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.156970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.991721 (E_RNA)
where:
Base-Base interactions energy: -847.804
where: short stacking energy: -393.569
Base-Backbone interact. energy: -1.250
local terms energy: -452.938056
where:
bonds (distance) C4'-P energy: -84.664
bonds (distance) P-C4' energy: -96.490
flat angles C4'-P-C4' energy: -97.845
flat angles P-C4'-P energy: -57.060
tors. eta vs tors. theta energy: -116.879
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: 6, replica: 3
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -1174.574521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.574521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.982226 (E_RNA)
where:
Base-Base interactions energy: -770.661
where: short stacking energy: -346.087
Base-Backbone interact. energy: -0.337
local terms energy: -408.984373
where:
bonds (distance) C4'-P energy: -78.557
bonds (distance) P-C4' energy: -78.746
flat angles C4'-P-C4' energy: -100.899
flat angles P-C4'-P energy: -68.946
tors. eta vs tors. theta energy: -81.837
Dist. restrs. and SS energy: 5.408 (S_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: 15
Temperature: 1.200000
Total energy: -1154.891019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.891019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.683834 (E_RNA)
where:
Base-Base interactions energy: -749.640
where: short stacking energy: -320.506
Base-Backbone interact. energy: -1.778
local terms energy: -405.265867
where:
bonds (distance) C4'-P energy: -87.764
bonds (distance) P-C4' energy: -77.546
flat angles C4'-P-C4' energy: -95.428
flat angles P-C4'-P energy: -56.448
tors. eta vs tors. theta energy: -88.080
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: 6
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -1062.075988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.075988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.420084 (E_RNA)
where:
Base-Base interactions energy: -691.881
where: short stacking energy: -303.268
Base-Backbone interact. energy: 0.341
local terms energy: -370.880779
where:
bonds (distance) C4'-P energy: -80.561
bonds (distance) P-C4' energy: -82.227
flat angles C4'-P-C4' energy: -82.973
flat angles P-C4'-P energy: -44.650
tors. eta vs tors. theta energy: -80.470
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: 9, replica: 2
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -971.462795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.462795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.919822 (E_RNA)
where:
Base-Base interactions energy: -621.432
where: short stacking energy: -266.231
Base-Backbone interact. energy: -1.549
local terms energy: -353.939201
where:
bonds (distance) C4'-P energy: -69.563
bonds (distance) P-C4' energy: -72.927
flat angles C4'-P-C4' energy: -81.376
flat angles P-C4'-P energy: -54.678
tors. eta vs tors. theta energy: -75.394
Dist. restrs. and SS energy: 5.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 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: 8
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -1501.896410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1501.896410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1502.281123 (E_RNA)
where:
Base-Base interactions energy: -983.727
where: short stacking energy: -465.636
Base-Backbone interact. energy: 0.358
local terms energy: -518.912880
where:
bonds (distance) C4'-P energy: -91.209
bonds (distance) P-C4' energy: -105.758
flat angles C4'-P-C4' energy: -106.363
flat angles P-C4'-P energy: -81.497
tors. eta vs tors. theta energy: -134.086
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -1451.444612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1451.444612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1453.143204 (E_RNA)
where:
Base-Base interactions energy: -960.900
where: short stacking energy: -462.551
Base-Backbone interact. energy: -1.818
local terms energy: -490.425365
where:
bonds (distance) C4'-P energy: -83.380
bonds (distance) P-C4' energy: -101.329
flat angles C4'-P-C4' energy: -112.955
flat angles P-C4'-P energy: -61.981
tors. eta vs tors. theta energy: -130.780
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: 3, replica: 7
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -1382.376843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.376843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.202308 (E_RNA)
where:
Base-Base interactions energy: -918.777
where: short stacking energy: -413.439
Base-Backbone interact. energy: 0.359
local terms energy: -464.784967
where:
bonds (distance) C4'-P energy: -82.741
bonds (distance) P-C4' energy: -92.894
flat angles C4'-P-C4' energy: -93.614
flat angles P-C4'-P energy: -73.694
tors. eta vs tors. theta energy: -121.842
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: 4
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -1317.443768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.443768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.376615 (E_RNA)
where:
Base-Base interactions energy: -878.218
where: short stacking energy: -402.996
Base-Backbone interact. energy: -0.479
local terms energy: -445.679374
where:
bonds (distance) C4'-P energy: -90.765
bonds (distance) P-C4' energy: -94.785
flat angles C4'-P-C4' energy: -95.504
flat angles P-C4'-P energy: -64.466
tors. eta vs tors. theta energy: -100.160
Dist. restrs. and SS energy: 6.933 (S_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: 16
Temperature: 1.100000
Total energy: -1282.253721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.253721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.162152 (E_RNA)
where:
Base-Base interactions energy: -828.286
where: short stacking energy: -379.559
Base-Backbone interact. energy: -0.298
local terms energy: -455.578156
where:
bonds (distance) C4'-P energy: -85.030
bonds (distance) P-C4' energy: -105.096
flat angles C4'-P-C4' energy: -96.201
flat angles P-C4'-P energy: -64.652
tors. eta vs tors. theta energy: -104.599
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: 6, replica: 3
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -1183.001965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.001965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.567642 (E_RNA)
where:
Base-Base interactions energy: -778.034
where: short stacking energy: -351.704
Base-Backbone interact. energy: -0.997
local terms energy: -404.536996
where:
bonds (distance) C4'-P energy: -89.579
bonds (distance) P-C4' energy: -75.904
flat angles C4'-P-C4' energy: -89.114
flat angles P-C4'-P energy: -61.382
tors. eta vs tors. theta energy: -88.558
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: 7, replica: 9
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -1176.931874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.931874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.667540 (E_RNA)
where:
Base-Base interactions energy: -788.155
where: short stacking energy: -347.780
Base-Backbone interact. energy: 1.785
local terms energy: -400.297190
where:
bonds (distance) C4'-P energy: -79.440
bonds (distance) P-C4' energy: -94.054
flat angles C4'-P-C4' energy: -80.379
flat angles P-C4'-P energy: -54.920
tors. eta vs tors. theta energy: -91.504
Dist. restrs. and SS energy: 9.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -1102.608125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.608125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.033893 (E_RNA)
where:
Base-Base interactions energy: -729.921
where: short stacking energy: -332.775
Base-Backbone interact. energy: -0.233
local terms energy: -372.880216
where:
bonds (distance) C4'-P energy: -69.244
bonds (distance) P-C4' energy: -82.085
flat angles C4'-P-C4' energy: -78.689
flat angles P-C4'-P energy: -53.393
tors. eta vs tors. theta energy: -89.469
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 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: 2
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -939.171200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.171200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.069805 (E_RNA)
where:
Base-Base interactions energy: -611.003
where: short stacking energy: -258.344
Base-Backbone interact. energy: 2.330
local terms energy: -335.397245
where:
bonds (distance) C4'-P energy: -78.187
bonds (distance) P-C4' energy: -79.686
flat angles C4'-P-C4' energy: -79.029
flat angles P-C4'-P energy: -46.330
tors. eta vs tors. theta energy: -52.165
Dist. restrs. and SS energy: 4.899 (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: 8
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -1481.134658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1481.134658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.417331 (E_RNA)
where:
Base-Base interactions energy: -983.134
where: short stacking energy: -454.730
Base-Backbone interact. energy: -2.353
local terms energy: -495.930007
where:
bonds (distance) C4'-P energy: -89.657
bonds (distance) P-C4' energy: -95.896
flat angles C4'-P-C4' energy: -111.237
flat angles P-C4'-P energy: -72.218
tors. eta vs tors. theta energy: -126.922
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -1445.052285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.052285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.103845 (E_RNA)
where:
Base-Base interactions energy: -951.823
where: short stacking energy: -458.606
Base-Backbone interact. energy: -0.518
local terms energy: -495.763125
where:
bonds (distance) C4'-P energy: -96.579
bonds (distance) P-C4' energy: -100.870
flat angles C4'-P-C4' energy: -93.551
flat angles P-C4'-P energy: -75.917
tors. eta vs tors. theta energy: -128.846
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: 3, replica: 7
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -1361.730953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.730953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.520673 (E_RNA)
where:
Base-Base interactions energy: -913.904
where: short stacking energy: -415.674
Base-Backbone interact. energy: -0.659
local terms energy: -447.957196
where:
bonds (distance) C4'-P energy: -72.372
bonds (distance) P-C4' energy: -86.464
flat angles C4'-P-C4' energy: -105.609
flat angles P-C4'-P energy: -77.328
tors. eta vs tors. theta energy: -106.184
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -1310.791849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.791849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.470615 (E_RNA)
where:
Base-Base interactions energy: -885.353
where: short stacking energy: -393.857
Base-Backbone interact. energy: 1.232
local terms energy: -434.350070
where:
bonds (distance) C4'-P energy: -77.551
bonds (distance) P-C4' energy: -89.262
flat angles C4'-P-C4' energy: -91.088
flat angles P-C4'-P energy: -65.223
tors. eta vs tors. theta energy: -111.226
Dist. restrs. and SS energy: 7.679 (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: 10
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -1237.980377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.980377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.419038 (E_RNA)
where:
Base-Base interactions energy: -793.994
where: short stacking energy: -372.651
Base-Backbone interact. energy: -0.732
local terms energy: -443.693160
where:
bonds (distance) C4'-P energy: -78.389
bonds (distance) P-C4' energy: -87.954
flat angles C4'-P-C4' energy: -102.719
flat angles P-C4'-P energy: -71.730
tors. eta vs tors. theta energy: -102.902
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -1200.865429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.865429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.732779 (E_RNA)
where:
Base-Base interactions energy: -782.317
where: short stacking energy: -352.235
Base-Backbone interact. energy: -0.730
local terms energy: -418.685584
where:
bonds (distance) C4'-P energy: -91.049
bonds (distance) P-C4' energy: -86.443
flat angles C4'-P-C4' energy: -88.884
flat angles P-C4'-P energy: -56.894
tors. eta vs tors. theta energy: -95.416
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -1161.828910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.828910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.508130 (E_RNA)
where:
Base-Base interactions energy: -763.140
where: short stacking energy: -338.382
Base-Backbone interact. energy: -0.829
local terms energy: -400.539388
where:
bonds (distance) C4'-P energy: -83.741
bonds (distance) P-C4' energy: -82.945
flat angles C4'-P-C4' energy: -83.552
flat angles P-C4'-P energy: -52.124
tors. eta vs tors. theta energy: -98.177
Dist. restrs. and SS energy: 2.679 (S_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: 17
Temperature: 1.250000
Total energy: -1089.768558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.768558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.964040 (E_RNA)
where:
Base-Base interactions energy: -709.983
where: short stacking energy: -308.306
Base-Backbone interact. energy: -0.846
local terms energy: -380.134774
where:
bonds (distance) C4'-P energy: -83.273
bonds (distance) P-C4' energy: -73.387
flat angles C4'-P-C4' energy: -85.610
flat angles P-C4'-P energy: -57.766
tors. eta vs tors. theta energy: -80.099
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: 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: 2
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -960.635560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.635560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.019271 (E_RNA)
where:
Base-Base interactions energy: -636.508
where: short stacking energy: -284.508
Base-Backbone interact. energy: 1.072
local terms energy: -328.583699
where:
bonds (distance) C4'-P energy: -56.812
bonds (distance) P-C4' energy: -69.596
flat angles C4'-P-C4' energy: -86.684
flat angles P-C4'-P energy: -59.500
tors. eta vs tors. theta energy: -55.991
Dist. restrs. and SS energy: 3.384 (S_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: 18
Temperature: 0.900000
Total energy: -1469.286300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1469.286300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.777028 (E_RNA)
where:
Base-Base interactions energy: -967.648
where: short stacking energy: -447.935
Base-Backbone interact. energy: -0.758
local terms energy: -501.371726
where:
bonds (distance) C4'-P energy: -101.552
bonds (distance) P-C4' energy: -96.155
flat angles C4'-P-C4' energy: -104.799
flat angles P-C4'-P energy: -71.370
tors. eta vs tors. theta energy: -127.496
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: 2, replica: 1
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -1459.844500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.844500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.465284 (E_RNA)
where:
Base-Base interactions energy: -964.766
where: short stacking energy: -448.218
Base-Backbone interact. energy: 0.677
local terms energy: -496.375683
where:
bonds (distance) C4'-P energy: -99.529
bonds (distance) P-C4' energy: -86.186
flat angles C4'-P-C4' energy: -106.057
flat angles P-C4'-P energy: -75.937
tors. eta vs tors. theta energy: -128.667
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -1370.841945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.841945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.211059 (E_RNA)
where:
Base-Base interactions energy: -897.798
where: short stacking energy: -404.723
Base-Backbone interact. energy: -0.555
local terms energy: -473.857475
where:
bonds (distance) C4'-P energy: -96.148
bonds (distance) P-C4' energy: -90.127
flat angles C4'-P-C4' energy: -95.809
flat angles P-C4'-P energy: -68.041
tors. eta vs tors. theta energy: -123.733
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: 7
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -1310.817587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.817587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.331353 (E_RNA)
where:
Base-Base interactions energy: -861.548
where: short stacking energy: -401.696
Base-Backbone interact. energy: -1.425
local terms energy: -448.358707
where:
bonds (distance) C4'-P energy: -88.755
bonds (distance) P-C4' energy: -93.222
flat angles C4'-P-C4' energy: -95.771
flat angles P-C4'-P energy: -62.877
tors. eta vs tors. theta energy: -107.733
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -1258.769899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.769899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.736166 (E_RNA)
where:
Base-Base interactions energy: -828.493
where: short stacking energy: -387.242
Base-Backbone interact. energy: 0.631
local terms energy: -431.873827
where:
bonds (distance) C4'-P energy: -89.738
bonds (distance) P-C4' energy: -86.158
flat angles C4'-P-C4' energy: -97.870
flat angles P-C4'-P energy: -52.200
tors. eta vs tors. theta energy: -105.907
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: 3
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -1202.273695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.273695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.072527 (E_RNA)
where:
Base-Base interactions energy: -775.174
where: short stacking energy: -350.620
Base-Backbone interact. energy: -0.970
local terms energy: -428.927904
where:
bonds (distance) C4'-P energy: -84.377
bonds (distance) P-C4' energy: -93.975
flat angles C4'-P-C4' energy: -98.695
flat angles P-C4'-P energy: -49.636
tors. eta vs tors. theta energy: -102.246
Dist. restrs. and SS energy: 2.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -1160.786493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.786493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.240805 (E_RNA)
where:
Base-Base interactions energy: -741.946
where: short stacking energy: -318.268
Base-Backbone interact. energy: 0.815
local terms energy: -421.110046
where:
bonds (distance) C4'-P energy: -91.488
bonds (distance) P-C4' energy: -93.318
flat angles C4'-P-C4' energy: -87.652
flat angles P-C4'-P energy: -68.106
tors. eta vs tors. theta energy: -80.547
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: 8, replica: 6
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -1078.078424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.078424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.180051 (E_RNA)
where:
Base-Base interactions energy: -703.409
where: short stacking energy: -306.250
Base-Backbone interact. energy: -1.607
local terms energy: -374.164320
where:
bonds (distance) C4'-P energy: -81.201
bonds (distance) P-C4' energy: -89.320
flat angles C4'-P-C4' energy: -76.746
flat angles P-C4'-P energy: -40.679
tors. eta vs tors. theta energy: -86.220
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: 9, replica: 5
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -1033.754114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.754114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.976075 (E_RNA)
where:
Base-Base interactions energy: -675.994
where: short stacking energy: -272.653
Base-Backbone interact. energy: 2.897
local terms energy: -361.878883
where:
bonds (distance) C4'-P energy: -80.177
bonds (distance) P-C4' energy: -75.307
flat angles C4'-P-C4' energy: -79.565
flat angles P-C4'-P energy: -49.121
tors. eta vs tors. theta energy: -77.708
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: 10, replica: 2
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -969.340564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.340564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.985614 (E_RNA)
where:
Base-Base interactions energy: -635.861
where: short stacking energy: -250.590
Base-Backbone interact. energy: 4.109
local terms energy: -339.233767
where:
bonds (distance) C4'-P energy: -77.056
bonds (distance) P-C4' energy: -70.551
flat angles C4'-P-C4' energy: -83.826
flat angles P-C4'-P energy: -44.673
tors. eta vs tors. theta energy: -63.128
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -1504.773964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.773964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1506.085578 (E_RNA)
where:
Base-Base interactions energy: -1012.114
where: short stacking energy: -460.539
Base-Backbone interact. energy: 0.123
local terms energy: -494.094805
where:
bonds (distance) C4'-P energy: -88.194
bonds (distance) P-C4' energy: -85.731
flat angles C4'-P-C4' energy: -109.044
flat angles P-C4'-P energy: -82.725
tors. eta vs tors. theta energy: -128.400
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: 2, replica: 1
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -1479.872275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1479.872275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.170113 (E_RNA)
where:
Base-Base interactions energy: -972.105
where: short stacking energy: -472.691
Base-Backbone interact. energy: -2.163
local terms energy: -506.901194
where:
bonds (distance) C4'-P energy: -85.899
bonds (distance) P-C4' energy: -86.731
flat angles C4'-P-C4' energy: -118.546
flat angles P-C4'-P energy: -74.567
tors. eta vs tors. theta energy: -141.159
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: 3, replica: 4
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -1368.423607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.423607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.735068 (E_RNA)
where:
Base-Base interactions energy: -898.296
where: short stacking energy: -409.842
Base-Backbone interact. energy: -1.994
local terms energy: -471.444804
where:
bonds (distance) C4'-P energy: -93.152
bonds (distance) P-C4' energy: -95.226
flat angles C4'-P-C4' energy: -110.883
flat angles P-C4'-P energy: -62.167
tors. eta vs tors. theta energy: -110.018
Dist. restrs. and SS energy: 3.311 (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: 7
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -1283.002210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.002210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.456620 (E_RNA)
where:
Base-Base interactions energy: -846.535
where: short stacking energy: -382.773
Base-Backbone interact. energy: -1.272
local terms energy: -436.649487
where:
bonds (distance) C4'-P energy: -90.297
bonds (distance) P-C4' energy: -86.164
flat angles C4'-P-C4' energy: -94.439
flat angles P-C4'-P energy: -69.924
tors. eta vs tors. theta energy: -95.825
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: 19
Temperature: 1.100000
Total energy: -1282.558535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.558535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.983054 (E_RNA)
where:
Base-Base interactions energy: -841.140
where: short stacking energy: -412.818
Base-Backbone interact. energy: 0.338
local terms energy: -443.181521
where:
bonds (distance) C4'-P energy: -82.262
bonds (distance) P-C4' energy: -82.841
flat angles C4'-P-C4' energy: -86.644
flat angles P-C4'-P energy: -76.285
tors. eta vs tors. theta energy: -115.149
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: 6, replica: 3
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -1249.067028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.067028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.454062 (E_RNA)
where:
Base-Base interactions energy: -824.099
where: short stacking energy: -398.625
Base-Backbone interact. energy: -0.319
local terms energy: -426.036173
where:
bonds (distance) C4'-P energy: -73.479
bonds (distance) P-C4' energy: -87.492
flat angles C4'-P-C4' energy: -95.408
flat angles P-C4'-P energy: -65.807
tors. eta vs tors. theta energy: -103.850
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: 9
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -1205.249670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.249670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.259036 (E_RNA)
where:
Base-Base interactions energy: -803.741
where: short stacking energy: -351.270
Base-Backbone interact. energy: 0.105
local terms energy: -403.623114
where:
bonds (distance) C4'-P energy: -91.239
bonds (distance) P-C4' energy: -84.029
flat angles C4'-P-C4' energy: -82.246
flat angles P-C4'-P energy: -51.282
tors. eta vs tors. theta energy: -94.827
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: 8, replica: 6
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -1101.550840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.550840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.199574 (E_RNA)
where:
Base-Base interactions energy: -726.276
where: short stacking energy: -328.943
Base-Backbone interact. energy: 0.393
local terms energy: -376.316848
where:
bonds (distance) C4'-P energy: -80.367
bonds (distance) P-C4' energy: -76.480
flat angles C4'-P-C4' energy: -79.770
flat angles P-C4'-P energy: -56.135
tors. eta vs tors. theta energy: -83.564
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: 5
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -1026.881467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.881467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.394109 (E_RNA)
where:
Base-Base interactions energy: -667.518
where: short stacking energy: -286.439
Base-Backbone interact. energy: -0.343
local terms energy: -360.533425
where:
bonds (distance) C4'-P energy: -74.593
bonds (distance) P-C4' energy: -82.068
flat angles C4'-P-C4' energy: -87.708
flat angles P-C4'-P energy: -53.254
tors. eta vs tors. theta energy: -62.910
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: 10, replica: 2
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -976.258224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.258224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.243796 (E_RNA)
where:
Base-Base interactions energy: -639.156
where: short stacking energy: -269.601
Base-Backbone interact. energy: -3.155
local terms energy: -334.932516
where:
bonds (distance) C4'-P energy: -53.175
bonds (distance) P-C4' energy: -81.282
flat angles C4'-P-C4' energy: -80.075
flat angles P-C4'-P energy: -58.358
tors. eta vs tors. theta energy: -62.043
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: 1, replica: 8
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1523.175702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.175702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.975392 (E_RNA)
where:
Base-Base interactions energy: -1010.961
where: short stacking energy: -456.798
Base-Backbone interact. energy: -0.695
local terms energy: -512.319555
where:
bonds (distance) C4'-P energy: -99.201
bonds (distance) P-C4' energy: -101.539
flat angles C4'-P-C4' energy: -103.021
flat angles P-C4'-P energy: -75.267
tors. eta vs tors. theta energy: -133.292
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: 2, replica: 1
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -1445.144082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.144082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.742831 (E_RNA)
where:
Base-Base interactions energy: -944.085
where: short stacking energy: -432.078
Base-Backbone interact. energy: -2.496
local terms energy: -499.161441
where:
bonds (distance) C4'-P energy: -97.129
bonds (distance) P-C4' energy: -100.638
flat angles C4'-P-C4' energy: -102.751
flat angles P-C4'-P energy: -69.082
tors. eta vs tors. theta energy: -129.560
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -1394.411208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.411208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.618572 (E_RNA)
where:
Base-Base interactions energy: -926.201
where: short stacking energy: -424.956
Base-Backbone interact. energy: -1.783
local terms energy: -469.635210
where:
bonds (distance) C4'-P energy: -94.070
bonds (distance) P-C4' energy: -86.404
flat angles C4'-P-C4' energy: -113.262
flat angles P-C4'-P energy: -61.438
tors. eta vs tors. theta energy: -114.460
Dist. restrs. and SS energy: 3.207 (S_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: 20
Temperature: 1.050000
Total energy: -1293.661200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.661200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.961161 (E_RNA)
where:
Base-Base interactions energy: -845.642
where: short stacking energy: -378.685
Base-Backbone interact. energy: -1.306
local terms energy: -448.013091
where:
bonds (distance) C4'-P energy: -86.667
bonds (distance) P-C4' energy: -85.449
flat angles C4'-P-C4' energy: -105.694
flat angles P-C4'-P energy: -62.147
tors. eta vs tors. theta energy: -108.056
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: 5, replica: 10
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -1224.438455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.438455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.122419 (E_RNA)
where:
Base-Base interactions energy: -807.689
where: short stacking energy: -371.287
Base-Backbone interact. energy: 0.270
local terms energy: -417.703582
where:
bonds (distance) C4'-P energy: -69.286
bonds (distance) P-C4' energy: -79.456
flat angles C4'-P-C4' energy: -99.080
flat angles P-C4'-P energy: -74.616
tors. eta vs tors. theta energy: -95.265
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: 6, replica: 3
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -1225.693183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.693183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.224187 (E_RNA)
where:
Base-Base interactions energy: -796.728
where: short stacking energy: -358.430
Base-Backbone interact. energy: -0.773
local terms energy: -428.723415
where:
bonds (distance) C4'-P energy: -83.954
bonds (distance) P-C4' energy: -85.614
flat angles C4'-P-C4' energy: -97.218
flat angles P-C4'-P energy: -64.766
tors. eta vs tors. theta energy: -97.172
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -1198.580919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.580919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.174075 (E_RNA)
where:
Base-Base interactions energy: -786.211
where: short stacking energy: -355.229
Base-Backbone interact. energy: -1.331
local terms energy: -412.631797
where:
bonds (distance) C4'-P energy: -93.902
bonds (distance) P-C4' energy: -88.568
flat angles C4'-P-C4' energy: -79.757
flat angles P-C4'-P energy: -57.021
tors. eta vs tors. theta energy: -93.385
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: 8, replica: 6
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -1073.716467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.716467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.374084 (E_RNA)
where:
Base-Base interactions energy: -683.794
where: short stacking energy: -288.944
Base-Backbone interact. energy: 1.567
local terms energy: -393.147464
where:
bonds (distance) C4'-P energy: -87.666
bonds (distance) P-C4' energy: -96.965
flat angles C4'-P-C4' energy: -80.118
flat angles P-C4'-P energy: -56.327
tors. eta vs tors. theta energy: -72.071
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: 20
Temperature: 1.300000
Total energy: -995.963427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.963427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.086398 (E_RNA)
where:
Base-Base interactions energy: -637.372
where: short stacking energy: -283.123
Base-Backbone interact. energy: 0.562
local terms energy: -363.276439
where:
bonds (distance) C4'-P energy: -89.244
bonds (distance) P-C4' energy: -70.637
flat angles C4'-P-C4' energy: -78.739
flat angles P-C4'-P energy: -60.119
tors. eta vs tors. theta energy: -64.538
Dist. restrs. and SS energy: 4.123 (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: 20
Temperature: 1.350000
Total energy: -1034.493223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.493223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.742639 (E_RNA)
where:
Base-Base interactions energy: -662.432
where: short stacking energy: -296.718
Base-Backbone interact. energy: -1.963
local terms energy: -371.347214
where:
bonds (distance) C4'-P energy: -77.866
bonds (distance) P-C4' energy: -92.720
flat angles C4'-P-C4' energy: -77.547
flat angles P-C4'-P energy: -48.534
tors. eta vs tors. theta energy: -74.680
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: 1, replica: 8
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -1500.219072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.219072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.609702 (E_RNA)
where:
Base-Base interactions energy: -1011.216
where: short stacking energy: -437.602
Base-Backbone interact. energy: -1.959
local terms energy: -487.435050
where:
bonds (distance) C4'-P energy: -99.652
bonds (distance) P-C4' energy: -95.171
flat angles C4'-P-C4' energy: -103.724
flat angles P-C4'-P energy: -69.510
tors. eta vs tors. theta energy: -119.379
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: 1
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -1432.373821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.373821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.244080 (E_RNA)
where:
Base-Base interactions energy: -941.780
where: short stacking energy: -446.744
Base-Backbone interact. energy: 0.084
local terms energy: -493.547669
where:
bonds (distance) C4'-P energy: -97.348
bonds (distance) P-C4' energy: -101.029
flat angles C4'-P-C4' energy: -106.081
flat angles P-C4'-P energy: -66.633
tors. eta vs tors. theta energy: -122.456
Dist. restrs. and SS energy: 2.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -1363.206881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.206881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.937332 (E_RNA)
where:
Base-Base interactions energy: -922.456
where: short stacking energy: -414.753
Base-Backbone interact. energy: 0.429
local terms energy: -441.910563
where:
bonds (distance) C4'-P energy: -86.064
bonds (distance) P-C4' energy: -87.589
flat angles C4'-P-C4' energy: -89.354
flat angles P-C4'-P energy: -62.240
tors. eta vs tors. theta energy: -116.663
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: 7
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -1308.634300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.634300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.499691 (E_RNA)
where:
Base-Base interactions energy: -857.106
where: short stacking energy: -390.252
Base-Backbone interact. energy: -2.057
local terms energy: -450.335931
where:
bonds (distance) C4'-P energy: -79.896
bonds (distance) P-C4' energy: -93.666
flat angles C4'-P-C4' energy: -103.185
flat angles P-C4'-P energy: -52.312
tors. eta vs tors. theta energy: -121.278
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: 5, replica: 10
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -1256.966747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.966747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.768655 (E_RNA)
where:
Base-Base interactions energy: -808.996
where: short stacking energy: -384.423
Base-Backbone interact. energy: -0.318
local terms energy: -449.454118
where:
bonds (distance) C4'-P energy: -82.143
bonds (distance) P-C4' energy: -94.203
flat angles C4'-P-C4' energy: -102.225
flat angles P-C4'-P energy: -57.512
tors. eta vs tors. theta energy: -113.371
Dist. restrs. and SS energy: 1.802 (S_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: 21
Temperature: 1.150000
Total energy: -1259.158051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.158051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.438696 (E_RNA)
where:
Base-Base interactions energy: -806.920
where: short stacking energy: -365.115
Base-Backbone interact. energy: 0.695
local terms energy: -455.213597
where:
bonds (distance) C4'-P energy: -88.456
bonds (distance) P-C4' energy: -97.874
flat angles C4'-P-C4' energy: -97.736
flat angles P-C4'-P energy: -61.753
tors. eta vs tors. theta energy: -109.395
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: 7, replica: 3
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -1194.045711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.045711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.178719 (E_RNA)
where:
Base-Base interactions energy: -785.801
where: short stacking energy: -356.912
Base-Backbone interact. energy: 0.956
local terms energy: -410.334303
where:
bonds (distance) C4'-P energy: -81.853
bonds (distance) P-C4' energy: -81.485
flat angles C4'-P-C4' energy: -89.578
flat angles P-C4'-P energy: -55.895
tors. eta vs tors. theta energy: -101.523
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: 6
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -1054.907403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.907403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.485614 (E_RNA)
where:
Base-Base interactions energy: -692.230
where: short stacking energy: -293.118
Base-Backbone interact. energy: -0.998
local terms energy: -363.257378
where:
bonds (distance) C4'-P energy: -80.762
bonds (distance) P-C4' energy: -91.143
flat angles C4'-P-C4' energy: -80.976
flat angles P-C4'-P energy: -41.097
tors. eta vs tors. theta energy: -69.280
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: 2
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -1018.985673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.985673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.975014 (E_RNA)
where:
Base-Base interactions energy: -654.943
where: short stacking energy: -284.902
Base-Backbone interact. energy: -0.582
local terms energy: -369.450633
where:
bonds (distance) C4'-P energy: -85.857
bonds (distance) P-C4' energy: -73.379
flat angles C4'-P-C4' energy: -85.618
flat angles P-C4'-P energy: -52.881
tors. eta vs tors. theta energy: -71.717
Dist. restrs. and SS energy: 5.989 (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: 5
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -1018.184339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.184339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.501875 (E_RNA)
where:
Base-Base interactions energy: -652.817
where: short stacking energy: -278.451
Base-Backbone interact. energy: 3.884
local terms energy: -370.568787
where:
bonds (distance) C4'-P energy: -83.861
bonds (distance) P-C4' energy: -90.082
flat angles C4'-P-C4' energy: -74.878
flat angles P-C4'-P energy: -55.950
tors. eta vs tors. theta energy: -65.798
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: 1, replica: 8
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -1550.983907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.983907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.803348 (E_RNA)
where:
Base-Base interactions energy: -1060.727
where: short stacking energy: -455.795
Base-Backbone interact. energy: -2.321
local terms energy: -488.755190
where:
bonds (distance) C4'-P energy: -96.202
bonds (distance) P-C4' energy: -96.280
flat angles C4'-P-C4' energy: -97.722
flat angles P-C4'-P energy: -60.870
tors. eta vs tors. theta energy: -137.681
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -1433.180336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.180336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.270597 (E_RNA)
where:
Base-Base interactions energy: -949.362
where: short stacking energy: -417.511
Base-Backbone interact. energy: -2.127
local terms energy: -483.781692
where:
bonds (distance) C4'-P energy: -92.726
bonds (distance) P-C4' energy: -89.095
flat angles C4'-P-C4' energy: -105.733
flat angles P-C4'-P energy: -73.578
tors. eta vs tors. theta energy: -122.649
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: 4
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -1405.199911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.199911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.055718 (E_RNA)
where:
Base-Base interactions energy: -937.889
where: short stacking energy: -400.277
Base-Backbone interact. energy: -0.655
local terms energy: -468.511201
where:
bonds (distance) C4'-P energy: -93.531
bonds (distance) P-C4' energy: -84.639
flat angles C4'-P-C4' energy: -109.745
flat angles P-C4'-P energy: -71.097
tors. eta vs tors. theta energy: -109.499
Dist. restrs. and SS energy: 1.856 (S_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: 22
Temperature: 1.050000
Total energy: -1340.075892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.075892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.474591 (E_RNA)
where:
Base-Base interactions energy: -865.859
where: short stacking energy: -405.054
Base-Backbone interact. energy: 0.390
local terms energy: -476.005367
where:
bonds (distance) C4'-P energy: -89.264
bonds (distance) P-C4' energy: -97.938
flat angles C4'-P-C4' energy: -97.533
flat angles P-C4'-P energy: -69.801
tors. eta vs tors. theta energy: -121.470
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: 5, replica: 10
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -1219.167061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.167061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.449700 (E_RNA)
where:
Base-Base interactions energy: -798.141
where: short stacking energy: -371.933
Base-Backbone interact. energy: -0.575
local terms energy: -421.732804
where:
bonds (distance) C4'-P energy: -79.110
bonds (distance) P-C4' energy: -81.207
flat angles C4'-P-C4' energy: -98.291
flat angles P-C4'-P energy: -61.982
tors. eta vs tors. theta energy: -101.143
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: 9
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -1252.394721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.394721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.218270 (E_RNA)
where:
Base-Base interactions energy: -840.122
where: short stacking energy: -375.098
Base-Backbone interact. energy: -1.370
local terms energy: -411.726502
where:
bonds (distance) C4'-P energy: -74.560
bonds (distance) P-C4' energy: -80.793
flat angles C4'-P-C4' energy: -91.893
flat angles P-C4'-P energy: -55.177
tors. eta vs tors. theta energy: -109.304
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: 7, replica: 3
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -1149.520468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.520468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.381356 (E_RNA)
where:
Base-Base interactions energy: -736.660
where: short stacking energy: -330.229
Base-Backbone interact. energy: 1.751
local terms energy: -416.471779
where:
bonds (distance) C4'-P energy: -101.221
bonds (distance) P-C4' energy: -79.502
flat angles C4'-P-C4' energy: -88.647
flat angles P-C4'-P energy: -52.980
tors. eta vs tors. theta energy: -94.122
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: 8, replica: 6
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -1102.630285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.630285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.329847 (E_RNA)
where:
Base-Base interactions energy: -712.971
where: short stacking energy: -309.135
Base-Backbone interact. energy: 3.309
local terms energy: -393.667570
where:
bonds (distance) C4'-P energy: -74.132
bonds (distance) P-C4' energy: -85.950
flat angles C4'-P-C4' energy: -89.518
flat angles P-C4'-P energy: -64.957
tors. eta vs tors. theta energy: -79.110
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -1052.948250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.948250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.550562 (E_RNA)
where:
Base-Base interactions energy: -684.847
where: short stacking energy: -298.094
Base-Backbone interact. energy: 0.425
local terms energy: -371.128339
where:
bonds (distance) C4'-P energy: -82.542
bonds (distance) P-C4' energy: -78.046
flat angles C4'-P-C4' energy: -80.005
flat angles P-C4'-P energy: -53.670
tors. eta vs tors. theta energy: -76.864
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: 10, replica: 2
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -1021.210531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.210531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.876563 (E_RNA)
where:
Base-Base interactions energy: -650.699
where: short stacking energy: -287.562
Base-Backbone interact. energy: -1.177
local terms energy: -370.001045
where:
bonds (distance) C4'-P energy: -87.281
bonds (distance) P-C4' energy: -71.921
flat angles C4'-P-C4' energy: -77.604
flat angles P-C4'-P energy: -59.765
tors. eta vs tors. theta energy: -73.431
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: 1, replica: 8
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -1554.828004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1554.828004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1555.548640 (E_RNA)
where:
Base-Base interactions energy: -1050.694
where: short stacking energy: -465.278
Base-Backbone interact. energy: -1.130
local terms energy: -503.724789
where:
bonds (distance) C4'-P energy: -102.934
bonds (distance) P-C4' energy: -90.480
flat angles C4'-P-C4' energy: -104.939
flat angles P-C4'-P energy: -69.066
tors. eta vs tors. theta energy: -136.306
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: 4
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -1475.917691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.917691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1477.868370 (E_RNA)
where:
Base-Base interactions energy: -989.045
where: short stacking energy: -445.657
Base-Backbone interact. energy: 5.137
local terms energy: -493.959661
where:
bonds (distance) C4'-P energy: -99.235
bonds (distance) P-C4' energy: -95.215
flat angles C4'-P-C4' energy: -112.085
flat angles P-C4'-P energy: -60.279
tors. eta vs tors. theta energy: -127.147
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -1411.025466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.025466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.002679 (E_RNA)
where:
Base-Base interactions energy: -949.301
where: short stacking energy: -435.065
Base-Backbone interact. energy: -2.533
local terms energy: -460.169354
where:
bonds (distance) C4'-P energy: -73.614
bonds (distance) P-C4' energy: -99.072
flat angles C4'-P-C4' energy: -106.611
flat angles P-C4'-P energy: -61.949
tors. eta vs tors. theta energy: -118.923
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: 7
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -1395.050453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.050453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.840683 (E_RNA)
where:
Base-Base interactions energy: -940.609
where: short stacking energy: -430.889
Base-Backbone interact. energy: -1.816
local terms energy: -453.415840
where:
bonds (distance) C4'-P energy: -77.765
bonds (distance) P-C4' energy: -77.410
flat angles C4'-P-C4' energy: -112.506
flat angles P-C4'-P energy: -63.471
tors. eta vs tors. theta energy: -122.264
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -1264.823701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.823701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.417207 (E_RNA)
where:
Base-Base interactions energy: -814.043
where: short stacking energy: -401.867
Base-Backbone interact. energy: -0.377
local terms energy: -451.997539
where:
bonds (distance) C4'-P energy: -94.834
bonds (distance) P-C4' energy: -82.288
flat angles C4'-P-C4' energy: -88.053
flat angles P-C4'-P energy: -64.649
tors. eta vs tors. theta energy: -122.174
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: 3
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -1205.916434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.916434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.966574 (E_RNA)
where:
Base-Base interactions energy: -788.100
where: short stacking energy: -355.189
Base-Backbone interact. energy: -0.652
local terms energy: -418.214699
where:
bonds (distance) C4'-P energy: -83.545
bonds (distance) P-C4' energy: -70.753
flat angles C4'-P-C4' energy: -99.795
flat angles P-C4'-P energy: -60.727
tors. eta vs tors. theta energy: -103.396
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -1239.584140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.584140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.306737 (E_RNA)
where:
Base-Base interactions energy: -816.290
where: short stacking energy: -375.234
Base-Backbone interact. energy: -1.508
local terms energy: -422.509339
where:
bonds (distance) C4'-P energy: -81.367
bonds (distance) P-C4' energy: -88.001
flat angles C4'-P-C4' energy: -101.841
flat angles P-C4'-P energy: -57.377
tors. eta vs tors. theta energy: -93.923
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: 8, replica: 6
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -1099.888008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.888008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.045987 (E_RNA)
where:
Base-Base interactions energy: -704.345
where: short stacking energy: -284.035
Base-Backbone interact. energy: -0.948
local terms energy: -395.752679
where:
bonds (distance) C4'-P energy: -88.446
bonds (distance) P-C4' energy: -69.920
flat angles C4'-P-C4' energy: -83.424
flat angles P-C4'-P energy: -70.817
tors. eta vs tors. theta energy: -83.144
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: 5
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -1046.842150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.842150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.505453 (E_RNA)
where:
Base-Base interactions energy: -693.070
where: short stacking energy: -285.597
Base-Backbone interact. energy: -0.515
local terms energy: -354.920421
where:
bonds (distance) C4'-P energy: -67.809
bonds (distance) P-C4' energy: -93.848
flat angles C4'-P-C4' energy: -82.736
flat angles P-C4'-P energy: -50.969
tors. eta vs tors. theta energy: -59.557
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: 10, replica: 2
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -1013.398004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.398004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.885794 (E_RNA)
where:
Base-Base interactions energy: -671.623
where: short stacking energy: -268.267
Base-Backbone interact. energy: 1.924
local terms energy: -345.186610
where:
bonds (distance) C4'-P energy: -87.721
bonds (distance) P-C4' energy: -79.792
flat angles C4'-P-C4' energy: -75.352
flat angles P-C4'-P energy: -51.684
tors. eta vs tors. theta energy: -50.638
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: 1, replica: 8
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1554.382516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1554.382516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.722081 (E_RNA)
where:
Base-Base interactions energy: -1045.014
where: short stacking energy: -452.598
Base-Backbone interact. energy: -3.039
local terms energy: -506.669830
where:
bonds (distance) C4'-P energy: -97.770
bonds (distance) P-C4' energy: -107.243
flat angles C4'-P-C4' energy: -107.159
flat angles P-C4'-P energy: -72.548
tors. eta vs tors. theta energy: -121.951
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: 2, replica: 4
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -1465.083720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.083720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.961549 (E_RNA)
where:
Base-Base interactions energy: -989.329
where: short stacking energy: -457.261
Base-Backbone interact. energy: -2.880
local terms energy: -473.752850
where:
bonds (distance) C4'-P energy: -84.267
bonds (distance) P-C4' energy: -90.750
flat angles C4'-P-C4' energy: -107.160
flat angles P-C4'-P energy: -70.718
tors. eta vs tors. theta energy: -120.859
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: 3, replica: 1
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -1412.881219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.881219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.804137 (E_RNA)
where:
Base-Base interactions energy: -924.396
where: short stacking energy: -423.623
Base-Backbone interact. energy: -0.909
local terms energy: -488.499094
where:
bonds (distance) C4'-P energy: -97.151
bonds (distance) P-C4' energy: -102.810
flat angles C4'-P-C4' energy: -112.092
flat angles P-C4'-P energy: -57.471
tors. eta vs tors. theta energy: -118.975
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: 4, replica: 7
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -1417.186133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.186133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.868583 (E_RNA)
where:
Base-Base interactions energy: -940.576
where: short stacking energy: -420.341
Base-Backbone interact. energy: -1.646
local terms energy: -475.645891
where:
bonds (distance) C4'-P energy: -76.824
bonds (distance) P-C4' energy: -90.747
flat angles C4'-P-C4' energy: -105.574
flat angles P-C4'-P energy: -80.863
tors. eta vs tors. theta energy: -121.638
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: 5, replica: 3
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -1282.801008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.801008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.165029 (E_RNA)
where:
Base-Base interactions energy: -839.703
where: short stacking energy: -381.059
Base-Backbone interact. energy: -1.710
local terms energy: -442.751932
where:
bonds (distance) C4'-P energy: -80.634
bonds (distance) P-C4' energy: -93.948
flat angles C4'-P-C4' energy: -101.711
flat angles P-C4'-P energy: -60.784
tors. eta vs tors. theta energy: -105.675
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: 10
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -1238.745406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.745406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.617983 (E_RNA)
where:
Base-Base interactions energy: -806.634
where: short stacking energy: -381.700
Base-Backbone interact. energy: 2.552
local terms energy: -436.535837
where:
bonds (distance) C4'-P energy: -87.304
bonds (distance) P-C4' energy: -84.851
flat angles C4'-P-C4' energy: -104.322
flat angles P-C4'-P energy: -51.391
tors. eta vs tors. theta energy: -108.668
Dist. restrs. and SS energy: 1.873 (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: 9
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -1244.822751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.822751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.860093 (E_RNA)
where:
Base-Base interactions energy: -822.338
where: short stacking energy: -349.707
Base-Backbone interact. energy: -0.275
local terms energy: -423.247176
where:
bonds (distance) C4'-P energy: -93.078
bonds (distance) P-C4' energy: -86.765
flat angles C4'-P-C4' energy: -99.013
flat angles P-C4'-P energy: -62.328
tors. eta vs tors. theta energy: -82.064
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: 8, replica: 6
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -1122.200763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.200763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.470512 (E_RNA)
where:
Base-Base interactions energy: -726.479
where: short stacking energy: -315.453
Base-Backbone interact. energy: -0.992
local terms energy: -395.999562
where:
bonds (distance) C4'-P energy: -87.656
bonds (distance) P-C4' energy: -85.400
flat angles C4'-P-C4' energy: -84.266
flat angles P-C4'-P energy: -57.635
tors. eta vs tors. theta energy: -81.043
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: 5
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -1087.645357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.645357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.034584 (E_RNA)
where:
Base-Base interactions energy: -736.085
where: short stacking energy: -323.025
Base-Backbone interact. energy: -0.527
local terms energy: -352.422714
where:
bonds (distance) C4'-P energy: -73.754
bonds (distance) P-C4' energy: -67.198
flat angles C4'-P-C4' energy: -88.469
flat angles P-C4'-P energy: -49.905
tors. eta vs tors. theta energy: -73.098
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: 10, replica: 2
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -996.628867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.628867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.106920 (E_RNA)
where:
Base-Base interactions energy: -653.286
where: short stacking energy: -285.212
Base-Backbone interact. energy: 0.694
local terms energy: -345.515415
where:
bonds (distance) C4'-P energy: -68.350
bonds (distance) P-C4' energy: -82.957
flat angles C4'-P-C4' energy: -74.011
flat angles P-C4'-P energy: -27.567
tors. eta vs tors. theta energy: -92.630
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: 1, replica: 8
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1582.138322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.138322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.707728 (E_RNA)
where:
Base-Base interactions energy: -1076.545
where: short stacking energy: -469.337
Base-Backbone interact. energy: -2.005
local terms energy: -504.156991
where:
bonds (distance) C4'-P energy: -83.675
bonds (distance) P-C4' energy: -103.732
flat angles C4'-P-C4' energy: -109.977
flat angles P-C4'-P energy: -67.131
tors. eta vs tors. theta energy: -139.642
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -1442.440549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.440549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.149269 (E_RNA)
where:
Base-Base interactions energy: -970.194
where: short stacking energy: -441.663
Base-Backbone interact. energy: -2.601
local terms energy: -470.354428
where:
bonds (distance) C4'-P energy: -88.157
bonds (distance) P-C4' energy: -94.433
flat angles C4'-P-C4' energy: -102.416
flat angles P-C4'-P energy: -64.030
tors. eta vs tors. theta energy: -121.319
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: 4
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -1429.011615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.011615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.390228 (E_RNA)
where:
Base-Base interactions energy: -977.508
where: short stacking energy: -446.849
Base-Backbone interact. energy: -1.515
local terms energy: -451.368009
where:
bonds (distance) C4'-P energy: -83.075
bonds (distance) P-C4' energy: -84.573
flat angles C4'-P-C4' energy: -99.997
flat angles P-C4'-P energy: -60.308
tors. eta vs tors. theta energy: -123.414
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -1380.085474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.085474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.277463 (E_RNA)
where:
Base-Base interactions energy: -929.395
where: short stacking energy: -437.282
Base-Backbone interact. energy: -1.354
local terms energy: -450.528696
where:
bonds (distance) C4'-P energy: -78.924
bonds (distance) P-C4' energy: -88.444
flat angles C4'-P-C4' energy: -104.038
flat angles P-C4'-P energy: -52.841
tors. eta vs tors. theta energy: -126.282
Dist. restrs. and SS energy: 1.192 (S_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: 25
Temperature: 1.100000
Total energy: -1295.842450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.842450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.805804 (E_RNA)
where:
Base-Base interactions energy: -850.803
where: short stacking energy: -387.960
Base-Backbone interact. energy: -2.022
local terms energy: -443.981135
where:
bonds (distance) C4'-P energy: -87.389
bonds (distance) P-C4' energy: -86.088
flat angles C4'-P-C4' energy: -104.510
flat angles P-C4'-P energy: -53.212
tors. eta vs tors. theta energy: -112.782
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: 6, replica: 9
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -1260.234444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.234444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.640978 (E_RNA)
where:
Base-Base interactions energy: -836.126
where: short stacking energy: -365.152
Base-Backbone interact. energy: 2.159
local terms energy: -428.673558
where:
bonds (distance) C4'-P energy: -82.428
bonds (distance) P-C4' energy: -81.856
flat angles C4'-P-C4' energy: -98.547
flat angles P-C4'-P energy: -62.170
tors. eta vs tors. theta energy: -103.672
Dist. restrs. and SS energy: 2.407 (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: 10
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -1147.308054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.308054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.086905 (E_RNA)
where:
Base-Base interactions energy: -749.025
where: short stacking energy: -329.961
Base-Backbone interact. energy: 1.960
local terms energy: -401.021905
where:
bonds (distance) C4'-P energy: -71.009
bonds (distance) P-C4' energy: -92.890
flat angles C4'-P-C4' energy: -97.991
flat angles P-C4'-P energy: -56.566
tors. eta vs tors. theta energy: -82.567
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: 8, replica: 6
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -1108.945399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.945399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.980168 (E_RNA)
where:
Base-Base interactions energy: -748.619
where: short stacking energy: -301.485
Base-Backbone interact. energy: 1.726
local terms energy: -363.086727
where:
bonds (distance) C4'-P energy: -72.274
bonds (distance) P-C4' energy: -77.166
flat angles C4'-P-C4' energy: -86.908
flat angles P-C4'-P energy: -47.595
tors. eta vs tors. theta energy: -79.143
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: 9, replica: 5
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -1099.382952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.382952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.294171 (E_RNA)
where:
Base-Base interactions energy: -709.426
where: short stacking energy: -295.403
Base-Backbone interact. energy: -1.979
local terms energy: -389.888608
where:
bonds (distance) C4'-P energy: -72.573
bonds (distance) P-C4' energy: -75.757
flat angles C4'-P-C4' energy: -81.721
flat angles P-C4'-P energy: -67.268
tors. eta vs tors. theta energy: -92.570
Dist. restrs. and SS energy: 1.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -986.500467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.500467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.318655 (E_RNA)
where:
Base-Base interactions energy: -641.705
where: short stacking energy: -283.000
Base-Backbone interact. energy: 2.762
local terms energy: -349.376293
where:
bonds (distance) C4'-P energy: -76.243
bonds (distance) P-C4' energy: -81.003
flat angles C4'-P-C4' energy: -72.460
flat angles P-C4'-P energy: -61.447
tors. eta vs tors. theta energy: -58.224
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: 1, replica: 8
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -1572.619735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.619735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.376055 (E_RNA)
where:
Base-Base interactions energy: -1069.385
where: short stacking energy: -468.289
Base-Backbone interact. energy: -1.794
local terms energy: -502.197488
where:
bonds (distance) C4'-P energy: -82.255
bonds (distance) P-C4' energy: -101.966
flat angles C4'-P-C4' energy: -108.002
flat angles P-C4'-P energy: -74.081
tors. eta vs tors. theta energy: -135.893
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: 1
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -1482.452318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1482.452318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1483.066635 (E_RNA)
where:
Base-Base interactions energy: -985.265
where: short stacking energy: -464.329
Base-Backbone interact. energy: 1.876
local terms energy: -499.677419
where:
bonds (distance) C4'-P energy: -87.531
bonds (distance) P-C4' energy: -101.332
flat angles C4'-P-C4' energy: -109.735
flat angles P-C4'-P energy: -71.625
tors. eta vs tors. theta energy: -129.455
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -1432.138574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.138574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.079477 (E_RNA)
where:
Base-Base interactions energy: -964.523
where: short stacking energy: -419.709
Base-Backbone interact. energy: -2.743
local terms energy: -465.812514
where:
bonds (distance) C4'-P energy: -82.611
bonds (distance) P-C4' energy: -92.402
flat angles C4'-P-C4' energy: -115.701
flat angles P-C4'-P energy: -55.837
tors. eta vs tors. theta energy: -119.263
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: 4, replica: 7
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -1405.385415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.385415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.622685 (E_RNA)
where:
Base-Base interactions energy: -926.251
where: short stacking energy: -430.015
Base-Backbone interact. energy: -2.590
local terms energy: -476.781421
where:
bonds (distance) C4'-P energy: -82.663
bonds (distance) P-C4' energy: -91.790
flat angles C4'-P-C4' energy: -109.023
flat angles P-C4'-P energy: -68.612
tors. eta vs tors. theta energy: -124.693
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -1279.986299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.986299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.484053 (E_RNA)
where:
Base-Base interactions energy: -829.058
where: short stacking energy: -373.977
Base-Backbone interact. energy: -2.393
local terms energy: -449.032381
where:
bonds (distance) C4'-P energy: -84.405
bonds (distance) P-C4' energy: -92.512
flat angles C4'-P-C4' energy: -104.535
flat angles P-C4'-P energy: -58.868
tors. eta vs tors. theta energy: -108.712
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: 6, replica: 9
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -1289.403680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.403680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.191860 (E_RNA)
where:
Base-Base interactions energy: -878.469
where: short stacking energy: -374.676
Base-Backbone interact. energy: 1.761
local terms energy: -415.483382
where:
bonds (distance) C4'-P energy: -73.558
bonds (distance) P-C4' energy: -85.392
flat angles C4'-P-C4' energy: -92.494
flat angles P-C4'-P energy: -60.904
tors. eta vs tors. theta energy: -103.136
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: 7, replica: 6
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -1162.991454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.991454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.590871 (E_RNA)
where:
Base-Base interactions energy: -766.406
where: short stacking energy: -354.578
Base-Backbone interact. energy: 0.127
local terms energy: -397.311306
where:
bonds (distance) C4'-P energy: -78.334
bonds (distance) P-C4' energy: -72.036
flat angles C4'-P-C4' energy: -94.234
flat angles P-C4'-P energy: -55.726
tors. eta vs tors. theta energy: -96.981
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: 8, replica: 10
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -1121.949338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.949338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.268338 (E_RNA)
where:
Base-Base interactions energy: -742.313
where: short stacking energy: -328.404
Base-Backbone interact. energy: -0.000
local terms energy: -381.954991
where:
bonds (distance) C4'-P energy: -76.335
bonds (distance) P-C4' energy: -84.134
flat angles C4'-P-C4' energy: -86.787
flat angles P-C4'-P energy: -48.027
tors. eta vs tors. theta energy: -86.671
Dist. restrs. and SS energy: 2.319 (S_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: 26
Temperature: 1.300000
Total energy: -1100.048107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.048107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.985334 (E_RNA)
where:
Base-Base interactions energy: -715.043
where: short stacking energy: -294.331
Base-Backbone interact. energy: -0.775
local terms energy: -386.167354
where:
bonds (distance) C4'-P energy: -87.281
bonds (distance) P-C4' energy: -81.453
flat angles C4'-P-C4' energy: -76.624
flat angles P-C4'-P energy: -56.889
tors. eta vs tors. theta energy: -83.920
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: 2
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -1040.588421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.588421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.695482 (E_RNA)
where:
Base-Base interactions energy: -688.806
where: short stacking energy: -289.902
Base-Backbone interact. energy: 2.842
local terms energy: -356.731578
where:
bonds (distance) C4'-P energy: -73.218
bonds (distance) P-C4' energy: -75.325
flat angles C4'-P-C4' energy: -79.161
flat angles P-C4'-P energy: -51.444
tors. eta vs tors. theta energy: -77.584
Dist. restrs. and SS energy: 2.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -1586.659008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.659008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.532063 (E_RNA)
where:
Base-Base interactions energy: -1077.385
where: short stacking energy: -470.352
Base-Backbone interact. energy: -0.860
local terms energy: -509.287233
where:
bonds (distance) C4'-P energy: -98.308
bonds (distance) P-C4' energy: -99.659
flat angles C4'-P-C4' energy: -110.777
flat angles P-C4'-P energy: -72.768
tors. eta vs tors. theta energy: -127.775
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -1536.126758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1536.126758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1536.609811 (E_RNA)
where:
Base-Base interactions energy: -1019.167
where: short stacking energy: -461.900
Base-Backbone interact. energy: 0.898
local terms energy: -518.340653
where:
bonds (distance) C4'-P energy: -106.773
bonds (distance) P-C4' energy: -90.423
flat angles C4'-P-C4' energy: -113.545
flat angles P-C4'-P energy: -75.042
tors. eta vs tors. theta energy: -132.557
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -1427.096922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1427.096922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.624302 (E_RNA)
where:
Base-Base interactions energy: -942.097
where: short stacking energy: -409.309
Base-Backbone interact. energy: -1.474
local terms energy: -485.053313
where:
bonds (distance) C4'-P energy: -97.883
bonds (distance) P-C4' energy: -92.407
flat angles C4'-P-C4' energy: -97.260
flat angles P-C4'-P energy: -81.962
tors. eta vs tors. theta energy: -115.541
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: 4, replica: 7
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -1389.032591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.032591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.639963 (E_RNA)
where:
Base-Base interactions energy: -936.202
where: short stacking energy: -434.574
Base-Backbone interact. energy: -0.687
local terms energy: -452.750346
where:
bonds (distance) C4'-P energy: -71.243
bonds (distance) P-C4' energy: -82.411
flat angles C4'-P-C4' energy: -103.886
flat angles P-C4'-P energy: -69.422
tors. eta vs tors. theta energy: -125.788
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -1276.627111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.627111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.793069 (E_RNA)
where:
Base-Base interactions energy: -832.576
where: short stacking energy: -378.146
Base-Backbone interact. energy: -0.864
local terms energy: -444.352342
where:
bonds (distance) C4'-P energy: -91.428
bonds (distance) P-C4' energy: -87.760
flat angles C4'-P-C4' energy: -88.238
flat angles P-C4'-P energy: -73.044
tors. eta vs tors. theta energy: -103.882
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: 6, replica: 9
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -1258.288383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.288383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.872921 (E_RNA)
where:
Base-Base interactions energy: -832.716
where: short stacking energy: -381.737
Base-Backbone interact. energy: -1.315
local terms energy: -427.842301
where:
bonds (distance) C4'-P energy: -81.193
bonds (distance) P-C4' energy: -86.153
flat angles C4'-P-C4' energy: -96.908
flat angles P-C4'-P energy: -66.188
tors. eta vs tors. theta energy: -97.400
Dist. restrs. and SS energy: 3.585 (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: 6
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -1178.791663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.791663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.617265 (E_RNA)
where:
Base-Base interactions energy: -778.188
where: short stacking energy: -327.538
Base-Backbone interact. energy: 0.526
local terms energy: -401.954633
where:
bonds (distance) C4'-P energy: -91.217
bonds (distance) P-C4' energy: -75.839
flat angles C4'-P-C4' energy: -86.732
flat angles P-C4'-P energy: -56.019
tors. eta vs tors. theta energy: -92.148
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: 8, replica: 5
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -1122.138684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.138684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.195101 (E_RNA)
where:
Base-Base interactions energy: -733.285
where: short stacking energy: -315.228
Base-Backbone interact. energy: 1.810
local terms energy: -391.720172
where:
bonds (distance) C4'-P energy: -73.564
bonds (distance) P-C4' energy: -84.192
flat angles C4'-P-C4' energy: -82.186
flat angles P-C4'-P energy: -72.833
tors. eta vs tors. theta energy: -78.945
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: 10
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -1103.488208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.488208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.160616 (E_RNA)
where:
Base-Base interactions energy: -737.332
where: short stacking energy: -335.746
Base-Backbone interact. energy: -1.052
local terms energy: -366.776666
where:
bonds (distance) C4'-P energy: -72.762
bonds (distance) P-C4' energy: -70.606
flat angles C4'-P-C4' energy: -84.703
flat angles P-C4'-P energy: -56.869
tors. eta vs tors. theta energy: -81.836
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: 10, replica: 2
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -1039.791500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.791500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.289682 (E_RNA)
where:
Base-Base interactions energy: -682.952
where: short stacking energy: -280.599
Base-Backbone interact. energy: -1.946
local terms energy: -356.392172
where:
bonds (distance) C4'-P energy: -71.861
bonds (distance) P-C4' energy: -86.345
flat angles C4'-P-C4' energy: -83.532
flat angles P-C4'-P energy: -43.204
tors. eta vs tors. theta energy: -71.450
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: 1, replica: 1
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -1608.651294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.651294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.530416 (E_RNA)
where:
Base-Base interactions energy: -1073.414
where: short stacking energy: -496.555
Base-Backbone interact. energy: -0.225
local terms energy: -535.891858
where:
bonds (distance) C4'-P energy: -106.527
bonds (distance) P-C4' energy: -85.842
flat angles C4'-P-C4' energy: -110.769
flat angles P-C4'-P energy: -73.835
tors. eta vs tors. theta energy: -158.918
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: 28
Temperature: 0.950000
Total energy: -1536.359030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1536.359030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1537.690030 (E_RNA)
where:
Base-Base interactions energy: -1042.783
where: short stacking energy: -460.074
Base-Backbone interact. energy: -0.946
local terms energy: -493.960951
where:
bonds (distance) C4'-P energy: -98.880
bonds (distance) P-C4' energy: -83.060
flat angles C4'-P-C4' energy: -110.180
flat angles P-C4'-P energy: -68.648
tors. eta vs tors. theta energy: -133.192
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: 3, replica: 4
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -1438.313616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.313616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.906680 (E_RNA)
where:
Base-Base interactions energy: -975.148
where: short stacking energy: -437.275
Base-Backbone interact. energy: -0.436
local terms energy: -463.322687
where:
bonds (distance) C4'-P energy: -89.133
bonds (distance) P-C4' energy: -87.784
flat angles C4'-P-C4' energy: -104.712
flat angles P-C4'-P energy: -65.201
tors. eta vs tors. theta energy: -116.492
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -1336.283559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.283559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.497678 (E_RNA)
where:
Base-Base interactions energy: -887.658
where: short stacking energy: -405.206
Base-Backbone interact. energy: 2.095
local terms energy: -451.934119
where:
bonds (distance) C4'-P energy: -79.150
bonds (distance) P-C4' energy: -89.219
flat angles C4'-P-C4' energy: -102.993
flat angles P-C4'-P energy: -70.976
tors. eta vs tors. theta energy: -109.595
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -1278.593807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.593807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.783317 (E_RNA)
where:
Base-Base interactions energy: -831.951
where: short stacking energy: -380.124
Base-Backbone interact. energy: -0.715
local terms energy: -447.118034
where:
bonds (distance) C4'-P energy: -87.109
bonds (distance) P-C4' energy: -87.262
flat angles C4'-P-C4' energy: -99.234
flat angles P-C4'-P energy: -60.889
tors. eta vs tors. theta energy: -112.625
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: 9
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -1253.208880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.208880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.838682 (E_RNA)
where:
Base-Base interactions energy: -833.171
where: short stacking energy: -382.414
Base-Backbone interact. energy: 0.264
local terms energy: -420.931724
where:
bonds (distance) C4'-P energy: -77.176
bonds (distance) P-C4' energy: -76.773
flat angles C4'-P-C4' energy: -100.164
flat angles P-C4'-P energy: -59.387
tors. eta vs tors. theta energy: -107.433
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -1166.816491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.816491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.065418 (E_RNA)
where:
Base-Base interactions energy: -775.476
where: short stacking energy: -352.783
Base-Backbone interact. energy: -0.362
local terms energy: -393.227339
where:
bonds (distance) C4'-P energy: -74.305
bonds (distance) P-C4' energy: -90.271
flat angles C4'-P-C4' energy: -88.416
flat angles P-C4'-P energy: -45.842
tors. eta vs tors. theta energy: -94.394
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: 28
Temperature: 1.250000
Total energy: -1112.403790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.403790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.671587 (E_RNA)
where:
Base-Base interactions energy: -719.493
where: short stacking energy: -310.826
Base-Backbone interact. energy: 0.341
local terms energy: -394.520104
where:
bonds (distance) C4'-P energy: -88.501
bonds (distance) P-C4' energy: -89.296
flat angles C4'-P-C4' energy: -95.090
flat angles P-C4'-P energy: -50.406
tors. eta vs tors. theta energy: -71.227
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: 9, replica: 10
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -1084.956188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.956188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.860857 (E_RNA)
where:
Base-Base interactions energy: -703.765
where: short stacking energy: -295.363
Base-Backbone interact. energy: 0.543
local terms energy: -383.639380
where:
bonds (distance) C4'-P energy: -81.745
bonds (distance) P-C4' energy: -73.393
flat angles C4'-P-C4' energy: -87.496
flat angles P-C4'-P energy: -60.582
tors. eta vs tors. theta energy: -80.424
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: 10, replica: 2
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -1070.436622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.436622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.721258 (E_RNA)
where:
Base-Base interactions energy: -690.299
where: short stacking energy: -301.758
Base-Backbone interact. energy: -0.673
local terms energy: -382.749827
where:
bonds (distance) C4'-P energy: -73.123
bonds (distance) P-C4' energy: -86.007
flat angles C4'-P-C4' energy: -86.795
flat angles P-C4'-P energy: -57.259
tors. eta vs tors. theta energy: -79.566
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: 1
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -1595.977427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.977427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.835847 (E_RNA)
where:
Base-Base interactions energy: -1042.879
where: short stacking energy: -488.516
Base-Backbone interact. energy: -1.023
local terms energy: -552.933417
where:
bonds (distance) C4'-P energy: -102.388
bonds (distance) P-C4' energy: -103.939
flat angles C4'-P-C4' energy: -108.913
flat angles P-C4'-P energy: -78.994
tors. eta vs tors. theta energy: -158.700
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: 29
Temperature: 0.950000
Total energy: -1557.477490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1557.477490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1558.780042 (E_RNA)
where:
Base-Base interactions energy: -1057.063
where: short stacking energy: -457.429
Base-Backbone interact. energy: -0.678
local terms energy: -501.039355
where:
bonds (distance) C4'-P energy: -86.269
bonds (distance) P-C4' energy: -98.084
flat angles C4'-P-C4' energy: -106.968
flat angles P-C4'-P energy: -72.050
tors. eta vs tors. theta energy: -137.669
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: 4
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -1429.441012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.441012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.627241 (E_RNA)
where:
Base-Base interactions energy: -946.141
where: short stacking energy: -420.080
Base-Backbone interact. energy: -2.569
local terms energy: -481.917101
where:
bonds (distance) C4'-P energy: -96.457
bonds (distance) P-C4' energy: -94.912
flat angles C4'-P-C4' energy: -108.739
flat angles P-C4'-P energy: -67.390
tors. eta vs tors. theta energy: -114.419
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: 4, replica: 7
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -1345.570764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.570764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.241816 (E_RNA)
where:
Base-Base interactions energy: -875.729
where: short stacking energy: -396.582
Base-Backbone interact. energy: -1.271
local terms energy: -469.242143
where:
bonds (distance) C4'-P energy: -87.916
bonds (distance) P-C4' energy: -99.901
flat angles C4'-P-C4' energy: -99.000
flat angles P-C4'-P energy: -66.982
tors. eta vs tors. theta energy: -115.444
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: 5, replica: 3
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -1279.524859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.524859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.507015 (E_RNA)
where:
Base-Base interactions energy: -845.069
where: short stacking energy: -382.634
Base-Backbone interact. energy: -1.168
local terms energy: -434.270313
where:
bonds (distance) C4'-P energy: -88.589
bonds (distance) P-C4' energy: -70.299
flat angles C4'-P-C4' energy: -91.582
flat angles P-C4'-P energy: -76.573
tors. eta vs tors. theta energy: -107.227
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: 9
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -1225.902476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.902476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.679222 (E_RNA)
where:
Base-Base interactions energy: -810.495
where: short stacking energy: -361.700
Base-Backbone interact. energy: -1.233
local terms energy: -414.951463
where:
bonds (distance) C4'-P energy: -90.856
bonds (distance) P-C4' energy: -68.498
flat angles C4'-P-C4' energy: -81.018
flat angles P-C4'-P energy: -62.433
tors. eta vs tors. theta energy: -112.147
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: 29
Temperature: 1.200000
Total energy: -1149.258229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.258229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.933147 (E_RNA)
where:
Base-Base interactions energy: -768.703
where: short stacking energy: -346.098
Base-Backbone interact. energy: 4.284
local terms energy: -386.514396
where:
bonds (distance) C4'-P energy: -80.778
bonds (distance) P-C4' energy: -86.300
flat angles C4'-P-C4' energy: -84.345
flat angles P-C4'-P energy: -52.272
tors. eta vs tors. theta energy: -82.820
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: 8, replica: 10
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -1128.806397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.806397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.472210 (E_RNA)
where:
Base-Base interactions energy: -752.828
where: short stacking energy: -328.458
Base-Backbone interact. energy: 2.104
local terms energy: -378.749006
where:
bonds (distance) C4'-P energy: -76.595
bonds (distance) P-C4' energy: -77.640
flat angles C4'-P-C4' energy: -85.185
flat angles P-C4'-P energy: -50.095
tors. eta vs tors. theta energy: -89.235
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: 9, replica: 6
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -1073.231155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.231155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.989251 (E_RNA)
where:
Base-Base interactions energy: -717.917
where: short stacking energy: -312.317
Base-Backbone interact. energy: 2.109
local terms energy: -359.182014
where:
bonds (distance) C4'-P energy: -62.955
bonds (distance) P-C4' energy: -77.811
flat angles C4'-P-C4' energy: -94.977
flat angles P-C4'-P energy: -47.457
tors. eta vs tors. theta energy: -75.982
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: 10, replica: 2
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -1043.310304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.310304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.847710 (E_RNA)
where:
Base-Base interactions energy: -715.810
where: short stacking energy: -293.827
Base-Backbone interact. energy: 0.703
local terms energy: -328.740867
where:
bonds (distance) C4'-P energy: -66.940
bonds (distance) P-C4' energy: -69.032
flat angles C4'-P-C4' energy: -84.666
flat angles P-C4'-P energy: -36.253
tors. eta vs tors. theta energy: -71.850
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: 1, replica: 1
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1613.297083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.297083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.693474 (E_RNA)
where:
Base-Base interactions energy: -1068.724
where: short stacking energy: -508.330
Base-Backbone interact. energy: -1.286
local terms energy: -544.684302
where:
bonds (distance) C4'-P energy: -82.907
bonds (distance) P-C4' energy: -105.467
flat angles C4'-P-C4' energy: -118.473
flat angles P-C4'-P energy: -78.856
tors. eta vs tors. theta energy: -158.981
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: 2, replica: 8
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -1569.509411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.509411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.128462 (E_RNA)
where:
Base-Base interactions energy: -1044.898
where: short stacking energy: -457.729
Base-Backbone interact. energy: -0.424
local terms energy: -524.807092
where:
bonds (distance) C4'-P energy: -98.035
bonds (distance) P-C4' energy: -93.388
flat angles C4'-P-C4' energy: -110.400
flat angles P-C4'-P energy: -78.775
tors. eta vs tors. theta energy: -144.210
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: 3, replica: 4
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -1414.947931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.947931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.179191 (E_RNA)
where:
Base-Base interactions energy: -941.595
where: short stacking energy: -425.850
Base-Backbone interact. energy: -1.504
local terms energy: -473.079991
where:
bonds (distance) C4'-P energy: -90.049
bonds (distance) P-C4' energy: -85.117
flat angles C4'-P-C4' energy: -99.163
flat angles P-C4'-P energy: -76.216
tors. eta vs tors. theta energy: -122.534
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: 7
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -1394.024052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.024052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.540433 (E_RNA)
where:
Base-Base interactions energy: -924.817
where: short stacking energy: -420.525
Base-Backbone interact. energy: 0.866
local terms energy: -470.589399
where:
bonds (distance) C4'-P energy: -90.658
bonds (distance) P-C4' energy: -82.624
flat angles C4'-P-C4' energy: -100.832
flat angles P-C4'-P energy: -73.933
tors. eta vs tors. theta energy: -122.542
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -1317.149565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.149565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.629650 (E_RNA)
where:
Base-Base interactions energy: -852.120
where: short stacking energy: -397.568
Base-Backbone interact. energy: -0.556
local terms energy: -465.954475
where:
bonds (distance) C4'-P energy: -85.126
bonds (distance) P-C4' energy: -91.055
flat angles C4'-P-C4' energy: -101.330
flat angles P-C4'-P energy: -67.681
tors. eta vs tors. theta energy: -120.762
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: 6, replica: 9
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -1257.836950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.836950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.200831 (E_RNA)
where:
Base-Base interactions energy: -839.217
where: short stacking energy: -375.916
Base-Backbone interact. energy: 2.332
local terms energy: -422.315831
where:
bonds (distance) C4'-P energy: -82.084
bonds (distance) P-C4' energy: -69.709
flat angles C4'-P-C4' energy: -99.141
flat angles P-C4'-P energy: -62.878
tors. eta vs tors. theta energy: -108.505
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: 7, replica: 10
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -1158.609138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.609138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.560475 (E_RNA)
where:
Base-Base interactions energy: -764.495
where: short stacking energy: -336.519
Base-Backbone interact. energy: 0.571
local terms energy: -396.636338
where:
bonds (distance) C4'-P energy: -87.240
bonds (distance) P-C4' energy: -91.912
flat angles C4'-P-C4' energy: -79.645
flat angles P-C4'-P energy: -50.103
tors. eta vs tors. theta energy: -87.736
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -1158.472155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.472155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.819280 (E_RNA)
where:
Base-Base interactions energy: -753.372
where: short stacking energy: -323.114
Base-Backbone interact. energy: -1.535
local terms energy: -404.912801
where:
bonds (distance) C4'-P energy: -85.623
bonds (distance) P-C4' energy: -90.358
flat angles C4'-P-C4' energy: -92.763
flat angles P-C4'-P energy: -55.706
tors. eta vs tors. theta energy: -80.464
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: 2
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -1078.716730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.716730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.739160 (E_RNA)
where:
Base-Base interactions energy: -716.653
where: short stacking energy: -307.608
Base-Backbone interact. energy: -2.164
local terms energy: -360.922234
where:
bonds (distance) C4'-P energy: -85.190
bonds (distance) P-C4' energy: -70.977
flat angles C4'-P-C4' energy: -93.464
flat angles P-C4'-P energy: -29.763
tors. eta vs tors. theta energy: -81.528
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: 6
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -1088.384493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.384493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.718638 (E_RNA)
where:
Base-Base interactions energy: -682.724
where: short stacking energy: -276.550
Base-Backbone interact. energy: -2.017
local terms energy: -405.977478
where:
bonds (distance) C4'-P energy: -88.751
bonds (distance) P-C4' energy: -100.438
flat angles C4'-P-C4' energy: -84.164
flat angles P-C4'-P energy: -56.605
tors. eta vs tors. theta energy: -76.019
Dist. restrs. and SS energy: 2.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1597.828257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.828257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.881653 (E_RNA)
where:
Base-Base interactions energy: -1074.525
where: short stacking energy: -502.239
Base-Backbone interact. energy: 2.823
local terms energy: -527.179658
where:
bonds (distance) C4'-P energy: -103.256
bonds (distance) P-C4' energy: -84.183
flat angles C4'-P-C4' energy: -115.615
flat angles P-C4'-P energy: -74.545
tors. eta vs tors. theta energy: -149.580
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: 2, replica: 8
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -1530.375913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.375913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.959913 (E_RNA)
where:
Base-Base interactions energy: -1021.270
where: short stacking energy: -466.974
Base-Backbone interact. energy: -0.783
local terms energy: -508.906797
where:
bonds (distance) C4'-P energy: -94.780
bonds (distance) P-C4' energy: -99.698
flat angles C4'-P-C4' energy: -108.345
flat angles P-C4'-P energy: -72.234
tors. eta vs tors. theta energy: -133.850
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: 3, replica: 4
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -1427.872098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1427.872098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.841462 (E_RNA)
where:
Base-Base interactions energy: -937.462
where: short stacking energy: -434.658
Base-Backbone interact. energy: -3.208
local terms energy: -488.171618
where:
bonds (distance) C4'-P energy: -91.830
bonds (distance) P-C4' energy: -102.341
flat angles C4'-P-C4' energy: -100.295
flat angles P-C4'-P energy: -70.539
tors. eta vs tors. theta energy: -123.167
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: 4, replica: 7
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -1415.743131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.743131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.121250 (E_RNA)
where:
Base-Base interactions energy: -942.680
where: short stacking energy: -423.291
Base-Backbone interact. energy: -0.598
local terms energy: -473.843671
where:
bonds (distance) C4'-P energy: -85.631
bonds (distance) P-C4' energy: -91.237
flat angles C4'-P-C4' energy: -104.912
flat angles P-C4'-P energy: -71.513
tors. eta vs tors. theta energy: -120.550
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: 5, replica: 3
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -1266.419727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.419727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.141400 (E_RNA)
where:
Base-Base interactions energy: -819.120
where: short stacking energy: -374.631
Base-Backbone interact. energy: 4.996
local terms energy: -453.017441
where:
bonds (distance) C4'-P energy: -82.458
bonds (distance) P-C4' energy: -80.004
flat angles C4'-P-C4' energy: -109.393
flat angles P-C4'-P energy: -74.287
tors. eta vs tors. theta energy: -106.876
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -1241.817983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.817983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.680753 (E_RNA)
where:
Base-Base interactions energy: -832.659
where: short stacking energy: -373.854
Base-Backbone interact. energy: 0.438
local terms energy: -410.459263
where:
bonds (distance) C4'-P energy: -85.906
bonds (distance) P-C4' energy: -84.346
flat angles C4'-P-C4' energy: -96.322
flat angles P-C4'-P energy: -43.934
tors. eta vs tors. theta energy: -99.951
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: 10
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -1168.711695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.711695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.950697 (E_RNA)
where:
Base-Base interactions energy: -748.903
where: short stacking energy: -352.493
Base-Backbone interact. energy: 0.084
local terms energy: -422.131585
where:
bonds (distance) C4'-P energy: -76.619
bonds (distance) P-C4' energy: -85.841
flat angles C4'-P-C4' energy: -87.949
flat angles P-C4'-P energy: -74.542
tors. eta vs tors. theta energy: -97.181
Dist. restrs. and SS energy: 2.239 (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: 2
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -1105.160922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.160922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.260710 (E_RNA)
where:
Base-Base interactions energy: -719.778
where: short stacking energy: -312.041
Base-Backbone interact. energy: -2.076
local terms energy: -385.407350
where:
bonds (distance) C4'-P energy: -90.496
bonds (distance) P-C4' energy: -81.544
flat angles C4'-P-C4' energy: -80.563
flat angles P-C4'-P energy: -47.843
tors. eta vs tors. theta energy: -84.962
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: 9, replica: 5
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -1127.950072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.950072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.804006 (E_RNA)
where:
Base-Base interactions energy: -732.693
where: short stacking energy: -308.698
Base-Backbone interact. energy: -0.844
local terms energy: -396.267243
where:
bonds (distance) C4'-P energy: -81.067
bonds (distance) P-C4' energy: -88.561
flat angles C4'-P-C4' energy: -93.568
flat angles P-C4'-P energy: -49.072
tors. eta vs tors. theta energy: -83.999
Dist. restrs. and SS energy: 1.854 (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: 6
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -1043.580656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.580656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.081143 (E_RNA)
where:
Base-Base interactions energy: -675.978
where: short stacking energy: -286.746
Base-Backbone interact. energy: -0.781
local terms energy: -369.322229
where:
bonds (distance) C4'-P energy: -88.472
bonds (distance) P-C4' energy: -73.326
flat angles C4'-P-C4' energy: -75.450
flat angles P-C4'-P energy: -49.157
tors. eta vs tors. theta energy: -82.916
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: 1, replica: 1
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1603.027688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.027688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.993761 (E_RNA)
where:
Base-Base interactions energy: -1075.255
where: short stacking energy: -481.436
Base-Backbone interact. energy: -2.235
local terms energy: -526.503775
where:
bonds (distance) C4'-P energy: -90.044
bonds (distance) P-C4' energy: -94.047
flat angles C4'-P-C4' energy: -109.689
flat angles P-C4'-P energy: -81.388
tors. eta vs tors. theta energy: -151.336
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: 2, replica: 8
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -1540.810074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1540.810074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1542.389871 (E_RNA)
where:
Base-Base interactions energy: -1046.507
where: short stacking energy: -461.991
Base-Backbone interact. energy: -3.058
local terms energy: -492.825419
where:
bonds (distance) C4'-P energy: -84.689
bonds (distance) P-C4' energy: -93.053
flat angles C4'-P-C4' energy: -110.813
flat angles P-C4'-P energy: -75.402
tors. eta vs tors. theta energy: -128.870
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: 3, replica: 4
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -1499.762323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.762323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.818669 (E_RNA)
where:
Base-Base interactions energy: -997.876
where: short stacking energy: -455.750
Base-Backbone interact. energy: -3.828
local terms energy: -499.114850
where:
bonds (distance) C4'-P energy: -90.523
bonds (distance) P-C4' energy: -82.343
flat angles C4'-P-C4' energy: -110.755
flat angles P-C4'-P energy: -78.785
tors. eta vs tors. theta energy: -136.709
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: 4, replica: 7
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -1392.406964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.406964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.331299 (E_RNA)
where:
Base-Base interactions energy: -904.516
where: short stacking energy: -401.080
Base-Backbone interact. energy: 0.012
local terms energy: -488.827151
where:
bonds (distance) C4'-P energy: -92.032
bonds (distance) P-C4' energy: -89.519
flat angles C4'-P-C4' energy: -108.800
flat angles P-C4'-P energy: -68.707
tors. eta vs tors. theta energy: -129.770
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: 5, replica: 3
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -1294.237040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.237040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.637764 (E_RNA)
where:
Base-Base interactions energy: -861.672
where: short stacking energy: -389.351
Base-Backbone interact. energy: 2.498
local terms energy: -438.463234
where:
bonds (distance) C4'-P energy: -88.541
bonds (distance) P-C4' energy: -86.618
flat angles C4'-P-C4' energy: -96.646
flat angles P-C4'-P energy: -58.453
tors. eta vs tors. theta energy: -108.206
Dist. restrs. and SS energy: 3.401 (S_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: 32
Temperature: 1.150000
Total energy: -1289.014545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.014545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.809905 (E_RNA)
where:
Base-Base interactions energy: -856.127
where: short stacking energy: -390.979
Base-Backbone interact. energy: -1.317
local terms energy: -432.366021
where:
bonds (distance) C4'-P energy: -83.683
bonds (distance) P-C4' energy: -84.171
flat angles C4'-P-C4' energy: -95.498
flat angles P-C4'-P energy: -62.598
tors. eta vs tors. theta energy: -106.416
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: 10
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -1178.231526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.231526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.463413 (E_RNA)
where:
Base-Base interactions energy: -782.012
where: short stacking energy: -356.115
Base-Backbone interact. energy: -0.242
local terms energy: -397.209620
where:
bonds (distance) C4'-P energy: -84.097
bonds (distance) P-C4' energy: -72.102
flat angles C4'-P-C4' energy: -94.092
flat angles P-C4'-P energy: -49.224
tors. eta vs tors. theta energy: -97.694
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: 8, replica: 2
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -1120.657571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.657571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.754618 (E_RNA)
where:
Base-Base interactions energy: -720.131
where: short stacking energy: -299.022
Base-Backbone interact. energy: -2.756
local terms energy: -398.867928
where:
bonds (distance) C4'-P energy: -80.469
bonds (distance) P-C4' energy: -91.786
flat angles C4'-P-C4' energy: -81.146
flat angles P-C4'-P energy: -61.604
tors. eta vs tors. theta energy: -83.863
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: 9, replica: 5
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -1106.864933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.864933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.159083 (E_RNA)
where:
Base-Base interactions energy: -731.597
where: short stacking energy: -305.835
Base-Backbone interact. energy: -0.432
local terms energy: -376.130400
where:
bonds (distance) C4'-P energy: -69.873
bonds (distance) P-C4' energy: -75.949
flat angles C4'-P-C4' energy: -97.939
flat angles P-C4'-P energy: -49.700
tors. eta vs tors. theta energy: -82.670
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -1023.386242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.386242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.546473 (E_RNA)
where:
Base-Base interactions energy: -663.656
where: short stacking energy: -278.728
Base-Backbone interact. energy: 0.273
local terms energy: -362.163802
where:
bonds (distance) C4'-P energy: -82.839
bonds (distance) P-C4' energy: -73.835
flat angles C4'-P-C4' energy: -86.153
flat angles P-C4'-P energy: -48.831
tors. eta vs tors. theta energy: -70.506
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: 1
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1640.425842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.425842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1641.629170 (E_RNA)
where:
Base-Base interactions energy: -1106.799
where: short stacking energy: -508.401
Base-Backbone interact. energy: -1.749
local terms energy: -533.081721
where:
bonds (distance) C4'-P energy: -91.932
bonds (distance) P-C4' energy: -97.505
flat angles C4'-P-C4' energy: -118.795
flat angles P-C4'-P energy: -74.621
tors. eta vs tors. theta energy: -150.229
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: 33
Temperature: 0.950000
Total energy: -1571.836189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.836189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.614784 (E_RNA)
where:
Base-Base interactions energy: -1071.991
where: short stacking energy: -489.512
Base-Backbone interact. energy: -3.004
local terms energy: -497.619735
where:
bonds (distance) C4'-P energy: -93.713
bonds (distance) P-C4' energy: -76.506
flat angles C4'-P-C4' energy: -109.354
flat angles P-C4'-P energy: -69.396
tors. eta vs tors. theta energy: -148.650
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -1453.872398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.872398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.340443 (E_RNA)
where:
Base-Base interactions energy: -960.695
where: short stacking energy: -441.912
Base-Backbone interact. energy: -3.202
local terms energy: -491.443662
where:
bonds (distance) C4'-P energy: -91.713
bonds (distance) P-C4' energy: -88.251
flat angles C4'-P-C4' energy: -107.365
flat angles P-C4'-P energy: -72.048
tors. eta vs tors. theta energy: -132.067
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: 4, replica: 7
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -1400.379108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.379108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.732185 (E_RNA)
where:
Base-Base interactions energy: -931.420
where: short stacking energy: -441.996
Base-Backbone interact. energy: -1.037
local terms energy: -470.275332
where:
bonds (distance) C4'-P energy: -86.619
bonds (distance) P-C4' energy: -91.678
flat angles C4'-P-C4' energy: -101.030
flat angles P-C4'-P energy: -69.732
tors. eta vs tors. theta energy: -121.216
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: 5, replica: 3
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -1321.030892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.030892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.144902 (E_RNA)
where:
Base-Base interactions energy: -888.476
where: short stacking energy: -388.719
Base-Backbone interact. energy: 1.714
local terms energy: -435.383434
where:
bonds (distance) C4'-P energy: -84.632
bonds (distance) P-C4' energy: -98.931
flat angles C4'-P-C4' energy: -94.763
flat angles P-C4'-P energy: -54.166
tors. eta vs tors. theta energy: -102.891
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: 6, replica: 9
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -1268.482896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.482896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.501076 (E_RNA)
where:
Base-Base interactions energy: -828.252
where: short stacking energy: -381.617
Base-Backbone interact. energy: -0.872
local terms energy: -440.376821
where:
bonds (distance) C4'-P energy: -96.283
bonds (distance) P-C4' energy: -82.300
flat angles C4'-P-C4' energy: -93.446
flat angles P-C4'-P energy: -53.395
tors. eta vs tors. theta energy: -114.953
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: 7, replica: 10
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -1189.298708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.298708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.341917 (E_RNA)
where:
Base-Base interactions energy: -798.461
where: short stacking energy: -348.466
Base-Backbone interact. energy: -1.771
local terms energy: -391.109833
where:
bonds (distance) C4'-P energy: -78.318
bonds (distance) P-C4' energy: -75.897
flat angles C4'-P-C4' energy: -95.146
flat angles P-C4'-P energy: -49.209
tors. eta vs tors. theta energy: -92.540
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: 8, replica: 5
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -1166.146938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.146938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.852056 (E_RNA)
where:
Base-Base interactions energy: -774.341
where: short stacking energy: -328.633
Base-Backbone interact. energy: -1.396
local terms energy: -393.114867
where:
bonds (distance) C4'-P energy: -83.224
bonds (distance) P-C4' energy: -77.302
flat angles C4'-P-C4' energy: -90.246
flat angles P-C4'-P energy: -45.484
tors. eta vs tors. theta energy: -96.859
Dist. restrs. and SS energy: 2.705 (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: 33
Temperature: 1.300000
Total energy: -1075.632173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.632173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.705743 (E_RNA)
where:
Base-Base interactions energy: -707.013
where: short stacking energy: -312.174
Base-Backbone interact. energy: 0.307
local terms energy: -371.999478
where:
bonds (distance) C4'-P energy: -59.566
bonds (distance) P-C4' energy: -90.364
flat angles C4'-P-C4' energy: -85.020
flat angles P-C4'-P energy: -49.790
tors. eta vs tors. theta energy: -87.260
Dist. restrs. and SS energy: 3.074 (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: 33
Temperature: 1.350000
Total energy: -999.175149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.175149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.643171 (E_RNA)
where:
Base-Base interactions energy: -662.144
where: short stacking energy: -290.132
Base-Backbone interact. energy: 0.409
local terms energy: -339.908257
where:
bonds (distance) C4'-P energy: -74.587
bonds (distance) P-C4' energy: -85.156
flat angles C4'-P-C4' energy: -70.466
flat angles P-C4'-P energy: -40.160
tors. eta vs tors. theta energy: -69.540
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: 1, replica: 8
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1617.258377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1617.258377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.395218 (E_RNA)
where:
Base-Base interactions energy: -1100.304
where: short stacking energy: -485.699
Base-Backbone interact. energy: -1.554
local terms energy: -516.537420
where:
bonds (distance) C4'-P energy: -94.844
bonds (distance) P-C4' energy: -90.405
flat angles C4'-P-C4' energy: -108.849
flat angles P-C4'-P energy: -77.355
tors. eta vs tors. theta energy: -145.085
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: 2, replica: 1
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -1602.886095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.886095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.536601 (E_RNA)
where:
Base-Base interactions energy: -1082.156
where: short stacking energy: -475.516
Base-Backbone interact. energy: -1.856
local terms energy: -519.524604
where:
bonds (distance) C4'-P energy: -96.377
bonds (distance) P-C4' energy: -94.426
flat angles C4'-P-C4' energy: -115.846
flat angles P-C4'-P energy: -64.622
tors. eta vs tors. theta energy: -148.254
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: 3, replica: 4
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -1471.583748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.583748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.738625 (E_RNA)
where:
Base-Base interactions energy: -986.159
where: short stacking energy: -426.578
Base-Backbone interact. energy: -2.445
local terms energy: -484.134233
where:
bonds (distance) C4'-P energy: -95.632
bonds (distance) P-C4' energy: -93.021
flat angles C4'-P-C4' energy: -102.667
flat angles P-C4'-P energy: -61.169
tors. eta vs tors. theta energy: -131.644
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: 7
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -1384.396545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.396545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.469284 (E_RNA)
where:
Base-Base interactions energy: -907.055
where: short stacking energy: -417.912
Base-Backbone interact. energy: 0.307
local terms energy: -478.721170
where:
bonds (distance) C4'-P energy: -90.086
bonds (distance) P-C4' energy: -95.029
flat angles C4'-P-C4' energy: -106.864
flat angles P-C4'-P energy: -71.416
tors. eta vs tors. theta energy: -115.326
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: 3
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -1348.400112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.400112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.820263 (E_RNA)
where:
Base-Base interactions energy: -882.108
where: short stacking energy: -403.067
Base-Backbone interact. energy: 0.333
local terms energy: -467.044544
where:
bonds (distance) C4'-P energy: -92.379
bonds (distance) P-C4' energy: -89.448
flat angles C4'-P-C4' energy: -105.745
flat angles P-C4'-P energy: -64.546
tors. eta vs tors. theta energy: -114.927
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: 9
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -1250.633103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.633103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.229538 (E_RNA)
where:
Base-Base interactions energy: -832.492
where: short stacking energy: -362.489
Base-Backbone interact. energy: -1.001
local terms energy: -418.736026
where:
bonds (distance) C4'-P energy: -88.212
bonds (distance) P-C4' energy: -80.983
flat angles C4'-P-C4' energy: -90.500
flat angles P-C4'-P energy: -53.769
tors. eta vs tors. theta energy: -105.273
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -1189.598025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.598025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.623271 (E_RNA)
where:
Base-Base interactions energy: -799.258
where: short stacking energy: -355.225
Base-Backbone interact. energy: -1.904
local terms energy: -390.461799
where:
bonds (distance) C4'-P energy: -73.998
bonds (distance) P-C4' energy: -78.265
flat angles C4'-P-C4' energy: -87.014
flat angles P-C4'-P energy: -55.788
tors. eta vs tors. theta energy: -95.397
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: 8, replica: 10
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -1125.729700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.729700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.847436 (E_RNA)
where:
Base-Base interactions energy: -739.888
where: short stacking energy: -321.405
Base-Backbone interact. energy: 0.670
local terms energy: -388.629552
where:
bonds (distance) C4'-P energy: -88.743
bonds (distance) P-C4' energy: -80.544
flat angles C4'-P-C4' energy: -82.321
flat angles P-C4'-P energy: -47.145
tors. eta vs tors. theta energy: -89.875
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: 9, replica: 2
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -1082.525978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.525978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.994503 (E_RNA)
where:
Base-Base interactions energy: -727.013
where: short stacking energy: -325.279
Base-Backbone interact. energy: -1.992
local terms energy: -354.988582
where:
bonds (distance) C4'-P energy: -77.025
bonds (distance) P-C4' energy: -67.749
flat angles C4'-P-C4' energy: -89.014
flat angles P-C4'-P energy: -38.824
tors. eta vs tors. theta energy: -82.376
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: 10, replica: 6
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -1029.741579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.741579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.458457 (E_RNA)
where:
Base-Base interactions energy: -678.218
where: short stacking energy: -288.372
Base-Backbone interact. energy: 1.279
local terms energy: -354.520355
where:
bonds (distance) C4'-P energy: -75.463
bonds (distance) P-C4' energy: -64.034
flat angles C4'-P-C4' energy: -88.530
flat angles P-C4'-P energy: -55.265
tors. eta vs tors. theta energy: -71.229
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: 1, replica: 8
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1639.098892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.098892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.540397 (E_RNA)
where:
Base-Base interactions energy: -1105.556
where: short stacking energy: -493.502
Base-Backbone interact. energy: -1.754
local terms energy: -532.230261
where:
bonds (distance) C4'-P energy: -89.129
bonds (distance) P-C4' energy: -99.068
flat angles C4'-P-C4' energy: -113.388
flat angles P-C4'-P energy: -81.328
tors. eta vs tors. theta energy: -149.317
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -1577.495201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.495201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.258615 (E_RNA)
where:
Base-Base interactions energy: -1061.553
where: short stacking energy: -509.255
Base-Backbone interact. energy: -2.864
local terms energy: -513.841689
where:
bonds (distance) C4'-P energy: -96.660
bonds (distance) P-C4' energy: -90.888
flat angles C4'-P-C4' energy: -107.285
flat angles P-C4'-P energy: -70.282
tors. eta vs tors. theta energy: -148.726
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -1451.210587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1451.210587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1453.088266 (E_RNA)
where:
Base-Base interactions energy: -967.324
where: short stacking energy: -433.640
Base-Backbone interact. energy: 1.809
local terms energy: -487.573646
where:
bonds (distance) C4'-P energy: -93.735
bonds (distance) P-C4' energy: -82.687
flat angles C4'-P-C4' energy: -105.416
flat angles P-C4'-P energy: -77.496
tors. eta vs tors. theta energy: -128.240
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: 4, replica: 7
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -1374.345738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.345738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.552448 (E_RNA)
where:
Base-Base interactions energy: -894.330
where: short stacking energy: -426.138
Base-Backbone interact. energy: 1.545
local terms energy: -482.767589
where:
bonds (distance) C4'-P energy: -99.525
bonds (distance) P-C4' energy: -88.395
flat angles C4'-P-C4' energy: -103.486
flat angles P-C4'-P energy: -69.520
tors. eta vs tors. theta energy: -121.842
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: 5, replica: 3
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -1348.859328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.859328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.050319 (E_RNA)
where:
Base-Base interactions energy: -898.745
where: short stacking energy: -426.390
Base-Backbone interact. energy: -2.533
local terms energy: -448.772325
where:
bonds (distance) C4'-P energy: -77.566
bonds (distance) P-C4' energy: -87.508
flat angles C4'-P-C4' energy: -93.140
flat angles P-C4'-P energy: -75.530
tors. eta vs tors. theta energy: -115.028
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: 9
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -1271.762258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.762258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.267674 (E_RNA)
where:
Base-Base interactions energy: -833.223
where: short stacking energy: -380.874
Base-Backbone interact. energy: -1.107
local terms energy: -438.937332
where:
bonds (distance) C4'-P energy: -83.586
bonds (distance) P-C4' energy: -78.717
flat angles C4'-P-C4' energy: -106.789
flat angles P-C4'-P energy: -63.902
tors. eta vs tors. theta energy: -105.943
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: 7, replica: 5
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -1174.605433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.605433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.708106 (E_RNA)
where:
Base-Base interactions energy: -779.645
where: short stacking energy: -343.911
Base-Backbone interact. energy: 0.710
local terms energy: -398.773298
where:
bonds (distance) C4'-P energy: -85.968
bonds (distance) P-C4' energy: -74.393
flat angles C4'-P-C4' energy: -83.767
flat angles P-C4'-P energy: -57.413
tors. eta vs tors. theta energy: -97.232
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: 8, replica: 10
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -1130.494346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.494346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.851090 (E_RNA)
where:
Base-Base interactions energy: -735.478
where: short stacking energy: -318.780
Base-Backbone interact. energy: 4.586
local terms energy: -400.959760
where:
bonds (distance) C4'-P energy: -89.217
bonds (distance) P-C4' energy: -87.676
flat angles C4'-P-C4' energy: -81.694
flat angles P-C4'-P energy: -55.287
tors. eta vs tors. theta energy: -87.087
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: 2
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -1077.688010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.688010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.460577 (E_RNA)
where:
Base-Base interactions energy: -719.540
where: short stacking energy: -309.082
Base-Backbone interact. energy: 2.391
local terms energy: -361.311698
where:
bonds (distance) C4'-P energy: -72.398
bonds (distance) P-C4' energy: -84.605
flat angles C4'-P-C4' energy: -77.813
flat angles P-C4'-P energy: -44.820
tors. eta vs tors. theta energy: -81.675
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: 35
Temperature: 1.350000
Total energy: -1037.349740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.349740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.754573 (E_RNA)
where:
Base-Base interactions energy: -690.375
where: short stacking energy: -296.685
Base-Backbone interact. energy: 3.055
local terms energy: -351.434390
where:
bonds (distance) C4'-P energy: -81.205
bonds (distance) P-C4' energy: -77.297
flat angles C4'-P-C4' energy: -91.520
flat angles P-C4'-P energy: -37.922
tors. eta vs tors. theta energy: -63.491
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: 1, replica: 8
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -1642.484819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.484819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1644.216574 (E_RNA)
where:
Base-Base interactions energy: -1119.017
where: short stacking energy: -506.975
Base-Backbone interact. energy: -1.828
local terms energy: -523.371757
where:
bonds (distance) C4'-P energy: -94.531
bonds (distance) P-C4' energy: -96.840
flat angles C4'-P-C4' energy: -106.513
flat angles P-C4'-P energy: -71.141
tors. eta vs tors. theta energy: -154.346
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: 2, replica: 1
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -1561.842538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.842538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.458223 (E_RNA)
where:
Base-Base interactions energy: -1046.860
where: short stacking energy: -481.246
Base-Backbone interact. energy: 0.056
local terms energy: -515.654662
where:
bonds (distance) C4'-P energy: -103.233
bonds (distance) P-C4' energy: -95.514
flat angles C4'-P-C4' energy: -110.865
flat angles P-C4'-P energy: -68.135
tors. eta vs tors. theta energy: -137.908
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: 3, replica: 4
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -1444.091074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.091074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.723686 (E_RNA)
where:
Base-Base interactions energy: -947.678
where: short stacking energy: -422.345
Base-Backbone interact. energy: 2.606
local terms energy: -499.651664
where:
bonds (distance) C4'-P energy: -85.665
bonds (distance) P-C4' energy: -106.903
flat angles C4'-P-C4' energy: -105.371
flat angles P-C4'-P energy: -75.038
tors. eta vs tors. theta energy: -126.674
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: 4, replica: 7
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -1359.372864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.372864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.047571 (E_RNA)
where:
Base-Base interactions energy: -900.759
where: short stacking energy: -404.976
Base-Backbone interact. energy: -0.272
local terms energy: -459.016973
where:
bonds (distance) C4'-P energy: -81.456
bonds (distance) P-C4' energy: -98.474
flat angles C4'-P-C4' energy: -98.550
flat angles P-C4'-P energy: -68.759
tors. eta vs tors. theta energy: -111.779
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: 5, replica: 3
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -1360.788596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.788596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.876991 (E_RNA)
where:
Base-Base interactions energy: -894.923
where: short stacking energy: -400.661
Base-Backbone interact. energy: -1.338
local terms energy: -466.615962
where:
bonds (distance) C4'-P energy: -93.526
bonds (distance) P-C4' energy: -84.927
flat angles C4'-P-C4' energy: -112.264
flat angles P-C4'-P energy: -57.776
tors. eta vs tors. theta energy: -118.123
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: 6, replica: 9
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -1220.134494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.134494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.981997 (E_RNA)
where:
Base-Base interactions energy: -792.886
where: short stacking energy: -366.828
Base-Backbone interact. energy: -2.656
local terms energy: -425.439627
where:
bonds (distance) C4'-P energy: -72.937
bonds (distance) P-C4' energy: -87.099
flat angles C4'-P-C4' energy: -92.726
flat angles P-C4'-P energy: -70.742
tors. eta vs tors. theta energy: -101.937
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: 10
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -1176.416132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.416132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.777312 (E_RNA)
where:
Base-Base interactions energy: -752.353
where: short stacking energy: -346.715
Base-Backbone interact. energy: 1.479
local terms energy: -427.903071
where:
bonds (distance) C4'-P energy: -94.826
bonds (distance) P-C4' energy: -91.435
flat angles C4'-P-C4' energy: -82.335
flat angles P-C4'-P energy: -66.388
tors. eta vs tors. theta energy: -92.918
Dist. restrs. and SS energy: 2.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -1126.014136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.014136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.753955 (E_RNA)
where:
Base-Base interactions energy: -741.715
where: short stacking energy: -311.337
Base-Backbone interact. energy: -2.791
local terms energy: -383.247504
where:
bonds (distance) C4'-P energy: -77.388
bonds (distance) P-C4' energy: -87.034
flat angles C4'-P-C4' energy: -87.823
flat angles P-C4'-P energy: -51.386
tors. eta vs tors. theta energy: -79.616
Dist. restrs. and SS energy: 1.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -1115.254389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.254389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.696609 (E_RNA)
where:
Base-Base interactions energy: -734.844
where: short stacking energy: -316.412
Base-Backbone interact. energy: 1.539
local terms energy: -383.391370
where:
bonds (distance) C4'-P energy: -81.195
bonds (distance) P-C4' energy: -75.063
flat angles C4'-P-C4' energy: -86.689
flat angles P-C4'-P energy: -66.495
tors. eta vs tors. theta energy: -73.949
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: 10, replica: 6
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -1079.252184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.252184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.884807 (E_RNA)
where:
Base-Base interactions energy: -715.160
where: short stacking energy: -307.683
Base-Backbone interact. energy: -1.387
local terms energy: -364.337781
where:
bonds (distance) C4'-P energy: -65.659
bonds (distance) P-C4' energy: -80.858
flat angles C4'-P-C4' energy: -92.084
flat angles P-C4'-P energy: -43.686
tors. eta vs tors. theta energy: -82.052
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: 8
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1633.031103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.031103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.117087 (E_RNA)
where:
Base-Base interactions energy: -1104.059
where: short stacking energy: -492.181
Base-Backbone interact. energy: -2.894
local terms energy: -527.164347
where:
bonds (distance) C4'-P energy: -98.392
bonds (distance) P-C4' energy: -101.111
flat angles C4'-P-C4' energy: -103.152
flat angles P-C4'-P energy: -68.464
tors. eta vs tors. theta energy: -156.044
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: 2, replica: 1
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -1564.122251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1564.122251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1565.597891 (E_RNA)
where:
Base-Base interactions energy: -1045.653
where: short stacking energy: -468.471
Base-Backbone interact. energy: -3.784
local terms energy: -516.160084
where:
bonds (distance) C4'-P energy: -93.747
bonds (distance) P-C4' energy: -97.086
flat angles C4'-P-C4' energy: -110.329
flat angles P-C4'-P energy: -71.951
tors. eta vs tors. theta energy: -143.047
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: 3, replica: 4
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -1468.139929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.139929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.545543 (E_RNA)
where:
Base-Base interactions energy: -971.361
where: short stacking energy: -440.660
Base-Backbone interact. energy: 2.090
local terms energy: -500.274283
where:
bonds (distance) C4'-P energy: -86.505
bonds (distance) P-C4' energy: -102.265
flat angles C4'-P-C4' energy: -101.575
flat angles P-C4'-P energy: -73.879
tors. eta vs tors. theta energy: -136.050
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: 7
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -1365.797328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.797328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.234987 (E_RNA)
where:
Base-Base interactions energy: -913.106
where: short stacking energy: -406.664
Base-Backbone interact. energy: -2.181
local terms energy: -451.948540
where:
bonds (distance) C4'-P energy: -83.209
bonds (distance) P-C4' energy: -88.101
flat angles C4'-P-C4' energy: -96.589
flat angles P-C4'-P energy: -67.279
tors. eta vs tors. theta energy: -116.770
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -1322.633324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.633324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.321937 (E_RNA)
where:
Base-Base interactions energy: -875.801
where: short stacking energy: -384.575
Base-Backbone interact. energy: -0.672
local terms energy: -446.849429
where:
bonds (distance) C4'-P energy: -92.567
bonds (distance) P-C4' energy: -83.387
flat angles C4'-P-C4' energy: -95.575
flat angles P-C4'-P energy: -65.488
tors. eta vs tors. theta energy: -109.832
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: 6, replica: 9
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -1237.228973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.228973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.370149 (E_RNA)
where:
Base-Base interactions energy: -834.041
where: short stacking energy: -362.182
Base-Backbone interact. energy: 2.329
local terms energy: -406.657869
where:
bonds (distance) C4'-P energy: -74.498
bonds (distance) P-C4' energy: -80.694
flat angles C4'-P-C4' energy: -87.963
flat angles P-C4'-P energy: -64.072
tors. eta vs tors. theta energy: -99.431
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: 7, replica: 10
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -1165.097001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.097001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.944419 (E_RNA)
where:
Base-Base interactions energy: -763.144
where: short stacking energy: -326.128
Base-Backbone interact. energy: -1.096
local terms energy: -401.704498
where:
bonds (distance) C4'-P energy: -78.378
bonds (distance) P-C4' energy: -74.152
flat angles C4'-P-C4' energy: -93.958
flat angles P-C4'-P energy: -56.109
tors. eta vs tors. theta energy: -99.107
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: 2
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -1151.588057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.588057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.741013 (E_RNA)
where:
Base-Base interactions energy: -779.381
where: short stacking energy: -326.858
Base-Backbone interact. energy: 0.522
local terms energy: -374.881590
where:
bonds (distance) C4'-P energy: -73.242
bonds (distance) P-C4' energy: -91.804
flat angles C4'-P-C4' energy: -83.916
flat angles P-C4'-P energy: -45.996
tors. eta vs tors. theta energy: -79.923
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: 9, replica: 5
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -1088.495481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.495481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.142908 (E_RNA)
where:
Base-Base interactions energy: -708.858
where: short stacking energy: -310.642
Base-Backbone interact. energy: 0.122
local terms energy: -381.406660
where:
bonds (distance) C4'-P energy: -84.531
bonds (distance) P-C4' energy: -75.485
flat angles C4'-P-C4' energy: -85.182
flat angles P-C4'-P energy: -49.323
tors. eta vs tors. theta energy: -86.885
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: 10, replica: 6
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -1054.796008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.796008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.157493 (E_RNA)
where:
Base-Base interactions energy: -725.070
where: short stacking energy: -313.833
Base-Backbone interact. energy: 0.377
local terms energy: -331.464630
where:
bonds (distance) C4'-P energy: -72.656
bonds (distance) P-C4' energy: -65.055
flat angles C4'-P-C4' energy: -74.347
flat angles P-C4'-P energy: -45.008
tors. eta vs tors. theta energy: -74.399
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: 38
Temperature: 0.900000
Total energy: -1662.269571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.269571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.735133 (E_RNA)
where:
Base-Base interactions energy: -1122.047
where: short stacking energy: -507.196
Base-Backbone interact. energy: -3.147
local terms energy: -537.540556
where:
bonds (distance) C4'-P energy: -93.659
bonds (distance) P-C4' energy: -101.455
flat angles C4'-P-C4' energy: -110.346
flat angles P-C4'-P energy: -72.197
tors. eta vs tors. theta energy: -159.884
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: 2, replica: 1
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -1580.782121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.782121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.769641 (E_RNA)
where:
Base-Base interactions energy: -1058.261
where: short stacking energy: -479.752
Base-Backbone interact. energy: -2.229
local terms energy: -521.279173
where:
bonds (distance) C4'-P energy: -97.562
bonds (distance) P-C4' energy: -98.862
flat angles C4'-P-C4' energy: -107.296
flat angles P-C4'-P energy: -70.764
tors. eta vs tors. theta energy: -146.795
Dist. restrs. and SS energy: 0.988 (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: 4
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -1447.919720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.919720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.580768 (E_RNA)
where:
Base-Base interactions energy: -982.905
where: short stacking energy: -413.760
Base-Backbone interact. energy: 0.638
local terms energy: -466.313808
where:
bonds (distance) C4'-P energy: -88.242
bonds (distance) P-C4' energy: -93.393
flat angles C4'-P-C4' energy: -106.192
flat angles P-C4'-P energy: -60.715
tors. eta vs tors. theta energy: -117.772
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -1332.280600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.280600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.753661 (E_RNA)
where:
Base-Base interactions energy: -860.669
where: short stacking energy: -399.645
Base-Backbone interact. energy: 0.800
local terms energy: -473.884896
where:
bonds (distance) C4'-P energy: -97.970
bonds (distance) P-C4' energy: -90.294
flat angles C4'-P-C4' energy: -111.108
flat angles P-C4'-P energy: -63.215
tors. eta vs tors. theta energy: -111.298
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: 5, replica: 3
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -1307.994672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.994672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.365290 (E_RNA)
where:
Base-Base interactions energy: -870.052
where: short stacking energy: -390.481
Base-Backbone interact. energy: -0.245
local terms energy: -439.068011
where:
bonds (distance) C4'-P energy: -96.619
bonds (distance) P-C4' energy: -78.831
flat angles C4'-P-C4' energy: -86.849
flat angles P-C4'-P energy: -70.353
tors. eta vs tors. theta energy: -106.415
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: 6, replica: 9
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -1203.044876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.044876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.029150 (E_RNA)
where:
Base-Base interactions energy: -793.478
where: short stacking energy: -366.803
Base-Backbone interact. energy: -1.596
local terms energy: -409.954938
where:
bonds (distance) C4'-P energy: -66.411
bonds (distance) P-C4' energy: -70.314
flat angles C4'-P-C4' energy: -101.728
flat angles P-C4'-P energy: -65.024
tors. eta vs tors. theta energy: -106.478
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: 10
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -1184.030145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.030145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.116464 (E_RNA)
where:
Base-Base interactions energy: -773.014
where: short stacking energy: -345.287
Base-Backbone interact. energy: -0.351
local terms energy: -411.752017
where:
bonds (distance) C4'-P energy: -79.614
bonds (distance) P-C4' energy: -78.220
flat angles C4'-P-C4' energy: -98.056
flat angles P-C4'-P energy: -56.919
tors. eta vs tors. theta energy: -98.942
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: 8, replica: 2
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -1129.656210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.656210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.579447 (E_RNA)
where:
Base-Base interactions energy: -753.824
where: short stacking energy: -318.365
Base-Backbone interact. energy: 1.112
local terms energy: -378.867081
where:
bonds (distance) C4'-P energy: -72.246
bonds (distance) P-C4' energy: -74.098
flat angles C4'-P-C4' energy: -94.745
flat angles P-C4'-P energy: -51.065
tors. eta vs tors. theta energy: -86.712
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: 9, replica: 5
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -1127.484984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.484984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.959083 (E_RNA)
where:
Base-Base interactions energy: -744.297
where: short stacking energy: -340.009
Base-Backbone interact. energy: -0.840
local terms energy: -383.822576
where:
bonds (distance) C4'-P energy: -75.035
bonds (distance) P-C4' energy: -87.062
flat angles C4'-P-C4' energy: -90.977
flat angles P-C4'-P energy: -45.201
tors. eta vs tors. theta energy: -85.548
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: 10, replica: 6
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -1053.620253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.620253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.613051 (E_RNA)
where:
Base-Base interactions energy: -692.148
where: short stacking energy: -277.556
Base-Backbone interact. energy: -1.365
local terms energy: -361.099862
where:
bonds (distance) C4'-P energy: -59.607
bonds (distance) P-C4' energy: -83.917
flat angles C4'-P-C4' energy: -88.870
flat angles P-C4'-P energy: -54.903
tors. eta vs tors. theta energy: -73.802
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: 1, replica: 8
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1669.019879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.019879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.812648 (E_RNA)
where:
Base-Base interactions energy: -1148.663
where: short stacking energy: -521.945
Base-Backbone interact. energy: 0.195
local terms energy: -522.344975
where:
bonds (distance) C4'-P energy: -85.873
bonds (distance) P-C4' energy: -94.995
flat angles C4'-P-C4' energy: -115.975
flat angles P-C4'-P energy: -67.159
tors. eta vs tors. theta energy: -158.343
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -1550.203554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.203554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1550.941460 (E_RNA)
where:
Base-Base interactions energy: -1061.246
where: short stacking energy: -469.630
Base-Backbone interact. energy: -4.260
local terms energy: -485.435733
where:
bonds (distance) C4'-P energy: -88.219
bonds (distance) P-C4' energy: -84.010
flat angles C4'-P-C4' energy: -94.345
flat angles P-C4'-P energy: -80.246
tors. eta vs tors. theta energy: -138.616
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: 4
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -1395.315296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.315296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.944269 (E_RNA)
where:
Base-Base interactions energy: -908.855
where: short stacking energy: -395.942
Base-Backbone interact. energy: -1.278
local terms energy: -485.811019
where:
bonds (distance) C4'-P energy: -95.720
bonds (distance) P-C4' energy: -96.755
flat angles C4'-P-C4' energy: -107.987
flat angles P-C4'-P energy: -78.475
tors. eta vs tors. theta energy: -106.874
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: 4, replica: 7
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -1424.000526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.000526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1425.906364 (E_RNA)
where:
Base-Base interactions energy: -957.728
where: short stacking energy: -420.174
Base-Backbone interact. energy: -3.606
local terms energy: -464.572813
where:
bonds (distance) C4'-P energy: -90.374
bonds (distance) P-C4' energy: -90.769
flat angles C4'-P-C4' energy: -84.733
flat angles P-C4'-P energy: -63.194
tors. eta vs tors. theta energy: -135.503
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: 5, replica: 3
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -1333.450829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.450829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.105222 (E_RNA)
where:
Base-Base interactions energy: -864.857
where: short stacking energy: -393.637
Base-Backbone interact. energy: -1.035
local terms energy: -468.213330
where:
bonds (distance) C4'-P energy: -87.232
bonds (distance) P-C4' energy: -94.179
flat angles C4'-P-C4' energy: -95.592
flat angles P-C4'-P energy: -61.591
tors. eta vs tors. theta energy: -129.620
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: 6, replica: 9
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -1261.975265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.975265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.237401 (E_RNA)
where:
Base-Base interactions energy: -839.217
where: short stacking energy: -377.151
Base-Backbone interact. energy: -0.750
local terms energy: -424.270975
where:
bonds (distance) C4'-P energy: -74.127
bonds (distance) P-C4' energy: -96.554
flat angles C4'-P-C4' energy: -98.146
flat angles P-C4'-P energy: -51.502
tors. eta vs tors. theta energy: -103.942
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: 7, replica: 10
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -1158.903400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.903400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.764641 (E_RNA)
where:
Base-Base interactions energy: -750.950
where: short stacking energy: -338.729
Base-Backbone interact. energy: -0.308
local terms energy: -408.506866
where:
bonds (distance) C4'-P energy: -79.883
bonds (distance) P-C4' energy: -77.341
flat angles C4'-P-C4' energy: -96.871
flat angles P-C4'-P energy: -61.313
tors. eta vs tors. theta energy: -93.098
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -1127.247900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.247900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.478235 (E_RNA)
where:
Base-Base interactions energy: -767.860
where: short stacking energy: -352.423
Base-Backbone interact. energy: 0.089
local terms energy: -360.707109
where:
bonds (distance) C4'-P energy: -60.402
bonds (distance) P-C4' energy: -74.956
flat angles C4'-P-C4' energy: -83.006
flat angles P-C4'-P energy: -54.795
tors. eta vs tors. theta energy: -87.549
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: 9, replica: 2
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -1095.064593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.064593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.008049 (E_RNA)
where:
Base-Base interactions energy: -731.932
where: short stacking energy: -294.411
Base-Backbone interact. energy: -2.204
local terms energy: -362.872738
where:
bonds (distance) C4'-P energy: -65.567
bonds (distance) P-C4' energy: -75.334
flat angles C4'-P-C4' energy: -79.530
flat angles P-C4'-P energy: -63.664
tors. eta vs tors. theta energy: -78.778
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: 10, replica: 6
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -1024.124720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.124720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.503397 (E_RNA)
where:
Base-Base interactions energy: -649.677
where: short stacking energy: -275.279
Base-Backbone interact. energy: -1.572
local terms energy: -374.253980
where:
bonds (distance) C4'-P energy: -71.042
bonds (distance) P-C4' energy: -75.861
flat angles C4'-P-C4' energy: -99.858
flat angles P-C4'-P energy: -48.223
tors. eta vs tors. theta energy: -79.271
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: 1, replica: 8
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1669.232876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.232876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.837701 (E_RNA)
where:
Base-Base interactions energy: -1117.877
where: short stacking energy: -504.954
Base-Backbone interact. energy: -1.835
local terms energy: -551.125161
where:
bonds (distance) C4'-P energy: -103.414
bonds (distance) P-C4' energy: -107.094
flat angles C4'-P-C4' energy: -117.953
flat angles P-C4'-P energy: -72.669
tors. eta vs tors. theta energy: -149.995
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: 2, replica: 1
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -1582.463932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.463932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.810107 (E_RNA)
where:
Base-Base interactions energy: -1061.294
where: short stacking energy: -503.068
Base-Backbone interact. energy: -2.952
local terms energy: -519.564074
where:
bonds (distance) C4'-P energy: -96.107
bonds (distance) P-C4' energy: -87.292
flat angles C4'-P-C4' energy: -104.807
flat angles P-C4'-P energy: -86.396
tors. eta vs tors. theta energy: -144.962
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: 4
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -1451.445569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1451.445569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1452.509714 (E_RNA)
where:
Base-Base interactions energy: -964.799
where: short stacking energy: -454.447
Base-Backbone interact. energy: -0.829
local terms energy: -486.881171
where:
bonds (distance) C4'-P energy: -88.747
bonds (distance) P-C4' energy: -96.516
flat angles C4'-P-C4' energy: -98.424
flat angles P-C4'-P energy: -74.692
tors. eta vs tors. theta energy: -128.503
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: 4, replica: 7
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -1364.314654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.314654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.690483 (E_RNA)
where:
Base-Base interactions energy: -902.410
where: short stacking energy: -392.398
Base-Backbone interact. energy: -1.652
local terms energy: -461.628422
where:
bonds (distance) C4'-P energy: -97.236
bonds (distance) P-C4' energy: -103.683
flat angles C4'-P-C4' energy: -95.826
flat angles P-C4'-P energy: -58.983
tors. eta vs tors. theta energy: -105.901
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: 5, replica: 3
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -1345.121606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.121606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.051849 (E_RNA)
where:
Base-Base interactions energy: -897.435
where: short stacking energy: -405.777
Base-Backbone interact. energy: 1.501
local terms energy: -450.118395
where:
bonds (distance) C4'-P energy: -82.486
bonds (distance) P-C4' energy: -86.688
flat angles C4'-P-C4' energy: -92.715
flat angles P-C4'-P energy: -64.357
tors. eta vs tors. theta energy: -123.873
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: 9
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -1270.000320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.000320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.376218 (E_RNA)
where:
Base-Base interactions energy: -840.748
where: short stacking energy: -351.850
Base-Backbone interact. energy: 0.559
local terms energy: -432.187730
where:
bonds (distance) C4'-P energy: -78.913
bonds (distance) P-C4' energy: -90.091
flat angles C4'-P-C4' energy: -98.629
flat angles P-C4'-P energy: -63.020
tors. eta vs tors. theta energy: -101.535
Dist. restrs. and SS energy: 2.376 (S_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: 40
Temperature: 1.200000
Total energy: -1162.670569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.670569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.800317 (E_RNA)
where:
Base-Base interactions energy: -738.694
where: short stacking energy: -311.963
Base-Backbone interact. energy: -2.191
local terms energy: -423.915052
where:
bonds (distance) C4'-P energy: -85.141
bonds (distance) P-C4' energy: -91.606
flat angles C4'-P-C4' energy: -99.076
flat angles P-C4'-P energy: -65.949
tors. eta vs tors. theta energy: -82.143
Dist. restrs. and SS energy: 2.130 (S_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: 40
Temperature: 1.250000
Total energy: -1108.613204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.613204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.585941 (E_RNA)
where:
Base-Base interactions energy: -759.029
where: short stacking energy: -328.571
Base-Backbone interact. energy: 2.194
local terms energy: -352.751275
where:
bonds (distance) C4'-P energy: -61.767
bonds (distance) P-C4' energy: -85.204
flat angles C4'-P-C4' energy: -84.363
flat angles P-C4'-P energy: -43.079
tors. eta vs tors. theta energy: -78.337
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: 9, replica: 2
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -1069.478809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.478809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.673103 (E_RNA)
where:
Base-Base interactions energy: -725.772
where: short stacking energy: -286.494
Base-Backbone interact. energy: 9.509
local terms energy: -354.409569
where:
bonds (distance) C4'-P energy: -77.507
bonds (distance) P-C4' energy: -65.573
flat angles C4'-P-C4' energy: -83.141
flat angles P-C4'-P energy: -46.510
tors. eta vs tors. theta energy: -81.680
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: 10, replica: 6
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -997.786534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.786534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.196571 (E_RNA)
where:
Base-Base interactions energy: -673.804
where: short stacking energy: -271.342
Base-Backbone interact. energy: 5.127
local terms energy: -330.519625
where:
bonds (distance) C4'-P energy: -69.177
bonds (distance) P-C4' energy: -75.540
flat angles C4'-P-C4' energy: -77.369
flat angles P-C4'-P energy: -38.168
tors. eta vs tors. theta energy: -70.266
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: 8
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -1689.634773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.634773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.519045 (E_RNA)
where:
Base-Base interactions energy: -1165.663
where: short stacking energy: -515.315
Base-Backbone interact. energy: 0.802
local terms energy: -525.657387
where:
bonds (distance) C4'-P energy: -95.011
bonds (distance) P-C4' energy: -99.750
flat angles C4'-P-C4' energy: -109.006
flat angles P-C4'-P energy: -67.701
tors. eta vs tors. theta energy: -154.190
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: 2, replica: 1
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -1550.169261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.169261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.975876 (E_RNA)
where:
Base-Base interactions energy: -1053.109
where: short stacking energy: -464.902
Base-Backbone interact. energy: -2.160
local terms energy: -496.706773
where:
bonds (distance) C4'-P energy: -89.310
bonds (distance) P-C4' energy: -98.038
flat angles C4'-P-C4' energy: -103.298
flat angles P-C4'-P energy: -70.096
tors. eta vs tors. theta energy: -135.964
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: 3, replica: 4
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -1446.026982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1446.026982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.085703 (E_RNA)
where:
Base-Base interactions energy: -957.311
where: short stacking energy: -439.621
Base-Backbone interact. energy: 0.981
local terms energy: -490.755627
where:
bonds (distance) C4'-P energy: -84.376
bonds (distance) P-C4' energy: -107.502
flat angles C4'-P-C4' energy: -108.506
flat angles P-C4'-P energy: -64.036
tors. eta vs tors. theta energy: -126.336
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: 3
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -1387.144319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1387.144319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.888310 (E_RNA)
where:
Base-Base interactions energy: -900.788
where: short stacking energy: -408.472
Base-Backbone interact. energy: -1.307
local terms energy: -486.792850
where:
bonds (distance) C4'-P energy: -87.519
bonds (distance) P-C4' energy: -91.785
flat angles C4'-P-C4' energy: -111.220
flat angles P-C4'-P energy: -75.328
tors. eta vs tors. theta energy: -120.942
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: 5, replica: 7
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -1290.832605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.832605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.786737 (E_RNA)
where:
Base-Base interactions energy: -844.813
where: short stacking energy: -382.413
Base-Backbone interact. energy: -1.623
local terms energy: -446.351012
where:
bonds (distance) C4'-P energy: -90.325
bonds (distance) P-C4' energy: -82.742
flat angles C4'-P-C4' energy: -109.610
flat angles P-C4'-P energy: -52.801
tors. eta vs tors. theta energy: -110.873
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: 6, replica: 9
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -1268.431720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.431720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.791158 (E_RNA)
where:
Base-Base interactions energy: -820.880
where: short stacking energy: -355.598
Base-Backbone interact. energy: -0.680
local terms energy: -448.230879
where:
bonds (distance) C4'-P energy: -95.157
bonds (distance) P-C4' energy: -82.880
flat angles C4'-P-C4' energy: -104.980
flat angles P-C4'-P energy: -68.716
tors. eta vs tors. theta energy: -96.498
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: 5
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -1192.997713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.997713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.567410 (E_RNA)
where:
Base-Base interactions energy: -781.340
where: short stacking energy: -330.698
Base-Backbone interact. energy: 0.007
local terms energy: -412.235145
where:
bonds (distance) C4'-P energy: -84.170
bonds (distance) P-C4' energy: -85.528
flat angles C4'-P-C4' energy: -93.378
flat angles P-C4'-P energy: -64.280
tors. eta vs tors. theta energy: -84.879
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -1112.468660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.468660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.818715 (E_RNA)
where:
Base-Base interactions energy: -707.369
where: short stacking energy: -298.236
Base-Backbone interact. energy: -1.047
local terms energy: -408.402348
where:
bonds (distance) C4'-P energy: -77.247
bonds (distance) P-C4' energy: -82.871
flat angles C4'-P-C4' energy: -104.528
flat angles P-C4'-P energy: -66.348
tors. eta vs tors. theta energy: -77.408
Dist. restrs. and SS energy: 4.350 (S_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: 41
Temperature: 1.300000
Total energy: -1063.702164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.702164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.096710 (E_RNA)
where:
Base-Base interactions energy: -691.036
where: short stacking energy: -295.911
Base-Backbone interact. energy: 0.241
local terms energy: -375.302463
where:
bonds (distance) C4'-P energy: -73.946
bonds (distance) P-C4' energy: -82.996
flat angles C4'-P-C4' energy: -75.842
flat angles P-C4'-P energy: -63.481
tors. eta vs tors. theta energy: -79.038
Dist. restrs. and SS energy: 2.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -1070.828506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.828506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.836169 (E_RNA)
where:
Base-Base interactions energy: -731.353
where: short stacking energy: -309.854
Base-Backbone interact. energy: 0.247
local terms energy: -340.729998
where:
bonds (distance) C4'-P energy: -83.095
bonds (distance) P-C4' energy: -66.360
flat angles C4'-P-C4' energy: -74.850
flat angles P-C4'-P energy: -44.442
tors. eta vs tors. theta energy: -71.983
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: 42
Temperature: 0.900000
Total energy: -1662.530938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.530938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.930811 (E_RNA)
where:
Base-Base interactions energy: -1129.423
where: short stacking energy: -506.548
Base-Backbone interact. energy: 0.868
local terms energy: -534.375867
where:
bonds (distance) C4'-P energy: -91.496
bonds (distance) P-C4' energy: -87.233
flat angles C4'-P-C4' energy: -113.109
flat angles P-C4'-P energy: -80.232
tors. eta vs tors. theta energy: -162.306
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -1534.681851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1534.681851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.419578 (E_RNA)
where:
Base-Base interactions energy: -1013.717
where: short stacking energy: -461.725
Base-Backbone interact. energy: 1.039
local terms energy: -522.741318
where:
bonds (distance) C4'-P energy: -90.936
bonds (distance) P-C4' energy: -92.753
flat angles C4'-P-C4' energy: -111.077
flat angles P-C4'-P energy: -79.756
tors. eta vs tors. theta energy: -148.220
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: 4
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -1439.704557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.704557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.264591 (E_RNA)
where:
Base-Base interactions energy: -926.683
where: short stacking energy: -447.298
Base-Backbone interact. energy: -0.959
local terms energy: -512.622476
where:
bonds (distance) C4'-P energy: -99.558
bonds (distance) P-C4' energy: -97.758
flat angles C4'-P-C4' energy: -109.031
flat angles P-C4'-P energy: -76.490
tors. eta vs tors. theta energy: -129.785
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -1380.162440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.162440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.155410 (E_RNA)
where:
Base-Base interactions energy: -893.691
where: short stacking energy: -403.389
Base-Backbone interact. energy: -0.642
local terms energy: -486.821763
where:
bonds (distance) C4'-P energy: -96.125
bonds (distance) P-C4' energy: -90.699
flat angles C4'-P-C4' energy: -107.124
flat angles P-C4'-P energy: -75.623
tors. eta vs tors. theta energy: -117.250
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -1297.865563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.865563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.564694 (E_RNA)
where:
Base-Base interactions energy: -849.126
where: short stacking energy: -376.456
Base-Backbone interact. energy: -2.464
local terms energy: -446.974660
where:
bonds (distance) C4'-P energy: -81.542
bonds (distance) P-C4' energy: -84.220
flat angles C4'-P-C4' energy: -104.867
flat angles P-C4'-P energy: -72.772
tors. eta vs tors. theta energy: -103.574
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: 7
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -1216.717456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.717456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.775283 (E_RNA)
where:
Base-Base interactions energy: -801.790
where: short stacking energy: -349.494
Base-Backbone interact. energy: -1.801
local terms energy: -414.184324
where:
bonds (distance) C4'-P energy: -73.854
bonds (distance) P-C4' energy: -103.439
flat angles C4'-P-C4' energy: -85.368
flat angles P-C4'-P energy: -54.494
tors. eta vs tors. theta energy: -97.030
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: 7, replica: 2
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -1174.068705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.068705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.426870 (E_RNA)
where:
Base-Base interactions energy: -801.141
where: short stacking energy: -339.914
Base-Backbone interact. energy: -1.314
local terms energy: -372.971886
where:
bonds (distance) C4'-P energy: -77.569
bonds (distance) P-C4' energy: -84.007
flat angles C4'-P-C4' energy: -73.922
flat angles P-C4'-P energy: -48.363
tors. eta vs tors. theta energy: -89.111
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: 5
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -1136.955492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.955492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.707873 (E_RNA)
where:
Base-Base interactions energy: -754.399
where: short stacking energy: -340.405
Base-Backbone interact. energy: 1.656
local terms energy: -386.964831
where:
bonds (distance) C4'-P energy: -70.462
bonds (distance) P-C4' energy: -82.511
flat angles C4'-P-C4' energy: -92.442
flat angles P-C4'-P energy: -54.245
tors. eta vs tors. theta energy: -87.305
Dist. restrs. and SS energy: 2.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -1075.089920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.089920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.502381 (E_RNA)
where:
Base-Base interactions energy: -695.872
where: short stacking energy: -300.319
Base-Backbone interact. energy: 1.312
local terms energy: -381.942394
where:
bonds (distance) C4'-P energy: -72.328
bonds (distance) P-C4' energy: -87.428
flat angles C4'-P-C4' energy: -72.724
flat angles P-C4'-P energy: -66.413
tors. eta vs tors. theta energy: -83.050
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: 10, replica: 6
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -1028.079046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.079046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.587991 (E_RNA)
where:
Base-Base interactions energy: -667.939
where: short stacking energy: -288.028
Base-Backbone interact. energy: 0.123
local terms energy: -362.772415
where:
bonds (distance) C4'-P energy: -79.799
bonds (distance) P-C4' energy: -78.185
flat angles C4'-P-C4' energy: -88.948
flat angles P-C4'-P energy: -43.491
tors. eta vs tors. theta energy: -72.349
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: 1, replica: 8
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1636.177349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.177349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.110714 (E_RNA)
where:
Base-Base interactions energy: -1083.007
where: short stacking energy: -484.193
Base-Backbone interact. energy: -3.786
local terms energy: -550.317744
where:
bonds (distance) C4'-P energy: -101.507
bonds (distance) P-C4' energy: -103.179
flat angles C4'-P-C4' energy: -112.141
flat angles P-C4'-P energy: -78.125
tors. eta vs tors. theta energy: -155.365
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: 2, replica: 1
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1557.437243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1557.437243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1558.951229 (E_RNA)
where:
Base-Base interactions energy: -1033.068
where: short stacking energy: -489.566
Base-Backbone interact. energy: -2.990
local terms energy: -522.893003
where:
bonds (distance) C4'-P energy: -94.220
bonds (distance) P-C4' energy: -100.039
flat angles C4'-P-C4' energy: -102.950
flat angles P-C4'-P energy: -73.878
tors. eta vs tors. theta energy: -151.806
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: 3, replica: 4
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -1471.981894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.981894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.742256 (E_RNA)
where:
Base-Base interactions energy: -969.840
where: short stacking energy: -471.009
Base-Backbone interact. energy: 0.176
local terms energy: -503.078013
where:
bonds (distance) C4'-P energy: -86.470
bonds (distance) P-C4' energy: -101.698
flat angles C4'-P-C4' energy: -102.148
flat angles P-C4'-P energy: -71.163
tors. eta vs tors. theta energy: -141.600
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: 3
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -1352.239833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.239833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.374214 (E_RNA)
where:
Base-Base interactions energy: -880.763
where: short stacking energy: -411.065
Base-Backbone interact. energy: -0.185
local terms energy: -472.426292
where:
bonds (distance) C4'-P energy: -90.982
bonds (distance) P-C4' energy: -90.680
flat angles C4'-P-C4' energy: -96.515
flat angles P-C4'-P energy: -69.126
tors. eta vs tors. theta energy: -125.124
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: 5, replica: 9
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -1352.756841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.756841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.583316 (E_RNA)
where:
Base-Base interactions energy: -896.449
where: short stacking energy: -409.947
Base-Backbone interact. energy: -0.820
local terms energy: -456.314687
where:
bonds (distance) C4'-P energy: -74.943
bonds (distance) P-C4' energy: -92.831
flat angles C4'-P-C4' energy: -109.132
flat angles P-C4'-P energy: -61.978
tors. eta vs tors. theta energy: -117.431
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: 6, replica: 7
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -1282.521157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.521157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.016304 (E_RNA)
where:
Base-Base interactions energy: -836.683
where: short stacking energy: -382.872
Base-Backbone interact. energy: -2.118
local terms energy: -444.215432
where:
bonds (distance) C4'-P energy: -85.034
bonds (distance) P-C4' energy: -87.506
flat angles C4'-P-C4' energy: -104.340
flat angles P-C4'-P energy: -60.132
tors. eta vs tors. theta energy: -107.203
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: 7, replica: 2
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -1158.846097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.846097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.422104 (E_RNA)
where:
Base-Base interactions energy: -779.721
where: short stacking energy: -329.060
Base-Backbone interact. energy: 1.094
local terms energy: -381.795166
where:
bonds (distance) C4'-P energy: -80.900
bonds (distance) P-C4' energy: -69.931
flat angles C4'-P-C4' energy: -92.603
flat angles P-C4'-P energy: -57.475
tors. eta vs tors. theta energy: -80.886
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: 5
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -1133.169404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.169404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.176584 (E_RNA)
where:
Base-Base interactions energy: -756.805
where: short stacking energy: -331.496
Base-Backbone interact. energy: 1.347
local terms energy: -378.718164
where:
bonds (distance) C4'-P energy: -73.712
bonds (distance) P-C4' energy: -75.790
flat angles C4'-P-C4' energy: -87.675
flat angles P-C4'-P energy: -57.553
tors. eta vs tors. theta energy: -83.988
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: 9, replica: 10
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -1099.904552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.904552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.423460 (E_RNA)
where:
Base-Base interactions energy: -709.139
where: short stacking energy: -314.422
Base-Backbone interact. energy: -0.751
local terms energy: -391.533201
where:
bonds (distance) C4'-P energy: -83.117
bonds (distance) P-C4' energy: -90.375
flat angles C4'-P-C4' energy: -87.896
flat angles P-C4'-P energy: -52.957
tors. eta vs tors. theta energy: -77.189
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: 6
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -1038.778840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.778840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.661405 (E_RNA)
where:
Base-Base interactions energy: -692.593
where: short stacking energy: -291.722
Base-Backbone interact. energy: -0.897
local terms energy: -347.170963
where:
bonds (distance) C4'-P energy: -66.186
bonds (distance) P-C4' energy: -80.735
flat angles C4'-P-C4' energy: -74.965
flat angles P-C4'-P energy: -62.516
tors. eta vs tors. theta energy: -62.769
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -1646.919516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.919516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.617157 (E_RNA)
where:
Base-Base interactions energy: -1109.188
where: short stacking energy: -529.766
Base-Backbone interact. energy: -0.766
local terms energy: -538.662268
where:
bonds (distance) C4'-P energy: -89.905
bonds (distance) P-C4' energy: -93.330
flat angles C4'-P-C4' energy: -108.595
flat angles P-C4'-P energy: -81.855
tors. eta vs tors. theta energy: -164.977
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: 2, replica: 1
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -1577.039271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.039271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.382247 (E_RNA)
where:
Base-Base interactions energy: -1067.796
where: short stacking energy: -471.471
Base-Backbone interact. energy: -1.340
local terms energy: -509.246831
where:
bonds (distance) C4'-P energy: -100.673
bonds (distance) P-C4' energy: -91.166
flat angles C4'-P-C4' energy: -100.625
flat angles P-C4'-P energy: -70.150
tors. eta vs tors. theta energy: -146.633
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -1477.529696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.529696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.209595 (E_RNA)
where:
Base-Base interactions energy: -955.365
where: short stacking energy: -434.922
Base-Backbone interact. energy: -1.431
local terms energy: -521.412997
where:
bonds (distance) C4'-P energy: -85.935
bonds (distance) P-C4' energy: -95.258
flat angles C4'-P-C4' energy: -111.104
flat angles P-C4'-P energy: -90.824
tors. eta vs tors. theta energy: -138.292
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -1398.369325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.369325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.501601 (E_RNA)
where:
Base-Base interactions energy: -930.652
where: short stacking energy: -429.237
Base-Backbone interact. energy: -0.323
local terms energy: -468.526039
where:
bonds (distance) C4'-P energy: -93.330
bonds (distance) P-C4' energy: -81.745
flat angles C4'-P-C4' energy: -93.758
flat angles P-C4'-P energy: -70.006
tors. eta vs tors. theta energy: -129.687
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: 5, replica: 9
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -1332.588973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.588973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.005683 (E_RNA)
where:
Base-Base interactions energy: -889.155
where: short stacking energy: -422.740
Base-Backbone interact. energy: -0.486
local terms energy: -445.364320
where:
bonds (distance) C4'-P energy: -71.849
bonds (distance) P-C4' energy: -82.373
flat angles C4'-P-C4' energy: -99.567
flat angles P-C4'-P energy: -66.103
tors. eta vs tors. theta energy: -125.472
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -1217.549864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.549864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.428822 (E_RNA)
where:
Base-Base interactions energy: -802.869
where: short stacking energy: -342.488
Base-Backbone interact. energy: -1.757
local terms energy: -413.802757
where:
bonds (distance) C4'-P energy: -84.185
bonds (distance) P-C4' energy: -86.001
flat angles C4'-P-C4' energy: -100.972
flat angles P-C4'-P energy: -55.124
tors. eta vs tors. theta energy: -87.520
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: 7, replica: 2
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -1178.758360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.758360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.910000 (E_RNA)
where:
Base-Base interactions energy: -766.339
where: short stacking energy: -344.227
Base-Backbone interact. energy: -1.061
local terms energy: -412.510336
where:
bonds (distance) C4'-P energy: -71.768
bonds (distance) P-C4' energy: -73.101
flat angles C4'-P-C4' energy: -101.514
flat angles P-C4'-P energy: -70.661
tors. eta vs tors. theta energy: -95.466
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: 8, replica: 5
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -1133.552284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.552284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.294537 (E_RNA)
where:
Base-Base interactions energy: -751.658
where: short stacking energy: -338.493
Base-Backbone interact. energy: -0.050
local terms energy: -382.586598
where:
bonds (distance) C4'-P energy: -76.782
bonds (distance) P-C4' energy: -81.000
flat angles C4'-P-C4' energy: -85.615
flat angles P-C4'-P energy: -60.737
tors. eta vs tors. theta energy: -78.453
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: 9, replica: 10
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -1076.818393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.818393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.771611 (E_RNA)
where:
Base-Base interactions energy: -725.657
where: short stacking energy: -320.515
Base-Backbone interact. energy: 1.625
local terms energy: -354.739578
where:
bonds (distance) C4'-P energy: -81.084
bonds (distance) P-C4' energy: -74.483
flat angles C4'-P-C4' energy: -73.471
flat angles P-C4'-P energy: -38.447
tors. eta vs tors. theta energy: -87.254
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: 6
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -1062.803390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.803390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.243947 (E_RNA)
where:
Base-Base interactions energy: -720.545
where: short stacking energy: -283.363
Base-Backbone interact. energy: -1.235
local terms energy: -342.463583
where:
bonds (distance) C4'-P energy: -63.497
bonds (distance) P-C4' energy: -61.971
flat angles C4'-P-C4' energy: -76.924
flat angles P-C4'-P energy: -53.198
tors. eta vs tors. theta energy: -86.873
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1657.864225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.864225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.976659 (E_RNA)
where:
Base-Base interactions energy: -1119.485
where: short stacking energy: -516.487
Base-Backbone interact. energy: -0.801
local terms energy: -538.690107
where:
bonds (distance) C4'-P energy: -83.171
bonds (distance) P-C4' energy: -96.130
flat angles C4'-P-C4' energy: -117.369
flat angles P-C4'-P energy: -79.355
tors. eta vs tors. theta energy: -162.665
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: 2, replica: 1
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -1556.765954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.765954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.923618 (E_RNA)
where:
Base-Base interactions energy: -1034.615
where: short stacking energy: -473.592
Base-Backbone interact. energy: -0.606
local terms energy: -522.702550
where:
bonds (distance) C4'-P energy: -107.257
bonds (distance) P-C4' energy: -90.814
flat angles C4'-P-C4' energy: -104.082
flat angles P-C4'-P energy: -73.995
tors. eta vs tors. theta energy: -146.555
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: 3, replica: 4
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -1483.548933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1483.548933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.500325 (E_RNA)
where:
Base-Base interactions energy: -979.678
where: short stacking energy: -453.497
Base-Backbone interact. energy: -0.304
local terms energy: -505.518206
where:
bonds (distance) C4'-P energy: -90.320
bonds (distance) P-C4' energy: -102.918
flat angles C4'-P-C4' energy: -104.639
flat angles P-C4'-P energy: -71.684
tors. eta vs tors. theta energy: -135.958
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -1370.983105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.983105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.082068 (E_RNA)
where:
Base-Base interactions energy: -905.740
where: short stacking energy: -415.236
Base-Backbone interact. energy: -2.519
local terms energy: -463.823005
where:
bonds (distance) C4'-P energy: -87.574
bonds (distance) P-C4' energy: -87.461
flat angles C4'-P-C4' energy: -106.221
flat angles P-C4'-P energy: -59.850
tors. eta vs tors. theta energy: -122.718
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: 3
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -1342.453062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.453062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.639011 (E_RNA)
where:
Base-Base interactions energy: -882.518
where: short stacking energy: -388.325
Base-Backbone interact. energy: 1.712
local terms energy: -462.832300
where:
bonds (distance) C4'-P energy: -91.566
bonds (distance) P-C4' energy: -84.457
flat angles C4'-P-C4' energy: -105.777
flat angles P-C4'-P energy: -73.213
tors. eta vs tors. theta energy: -107.820
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: 7
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -1270.440009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.440009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.337516 (E_RNA)
where:
Base-Base interactions energy: -825.823
where: short stacking energy: -352.404
Base-Backbone interact. energy: 0.138
local terms energy: -445.653104
where:
bonds (distance) C4'-P energy: -92.156
bonds (distance) P-C4' energy: -87.817
flat angles C4'-P-C4' energy: -89.038
flat angles P-C4'-P energy: -68.458
tors. eta vs tors. theta energy: -108.184
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: 7, replica: 2
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -1158.262959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.262959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.059590 (E_RNA)
where:
Base-Base interactions energy: -752.510
where: short stacking energy: -336.995
Base-Backbone interact. energy: 2.774
local terms energy: -409.323694
where:
bonds (distance) C4'-P energy: -84.227
bonds (distance) P-C4' energy: -78.236
flat angles C4'-P-C4' energy: -99.221
flat angles P-C4'-P energy: -57.664
tors. eta vs tors. theta energy: -89.976
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: 8, replica: 10
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -1135.518237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.518237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.367127 (E_RNA)
where:
Base-Base interactions energy: -734.420
where: short stacking energy: -326.032
Base-Backbone interact. energy: -1.078
local terms energy: -400.869427
where:
bonds (distance) C4'-P energy: -76.585
bonds (distance) P-C4' energy: -92.008
flat angles C4'-P-C4' energy: -88.480
flat angles P-C4'-P energy: -57.165
tors. eta vs tors. theta energy: -86.631
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -1104.194536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.194536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.979073 (E_RNA)
where:
Base-Base interactions energy: -709.724
where: short stacking energy: -310.315
Base-Backbone interact. energy: 0.771
local terms energy: -397.025944
where:
bonds (distance) C4'-P energy: -81.179
bonds (distance) P-C4' energy: -94.826
flat angles C4'-P-C4' energy: -88.554
flat angles P-C4'-P energy: -50.308
tors. eta vs tors. theta energy: -82.159
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: 10, replica: 6
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -1070.142286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.142286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.916698 (E_RNA)
where:
Base-Base interactions energy: -728.834
where: short stacking energy: -316.738
Base-Backbone interact. energy: 1.322
local terms energy: -343.404942
where:
bonds (distance) C4'-P energy: -66.386
bonds (distance) P-C4' energy: -63.928
flat angles C4'-P-C4' energy: -82.214
flat angles P-C4'-P energy: -48.883
tors. eta vs tors. theta energy: -81.994
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: 1, replica: 8
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -1698.832974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.832974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.067029 (E_RNA)
where:
Base-Base interactions energy: -1170.782
where: short stacking energy: -524.805
Base-Backbone interact. energy: 0.245
local terms energy: -529.529656
where:
bonds (distance) C4'-P energy: -90.730
bonds (distance) P-C4' energy: -92.212
flat angles C4'-P-C4' energy: -105.223
flat angles P-C4'-P energy: -76.622
tors. eta vs tors. theta energy: -164.744
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -1541.165001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1541.165001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.898446 (E_RNA)
where:
Base-Base interactions energy: -1054.044
where: short stacking energy: -475.329
Base-Backbone interact. energy: -4.331
local terms energy: -483.523134
where:
bonds (distance) C4'-P energy: -88.157
bonds (distance) P-C4' energy: -77.910
flat angles C4'-P-C4' energy: -109.803
flat angles P-C4'-P energy: -68.729
tors. eta vs tors. theta energy: -138.924
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: 3, replica: 4
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -1447.444481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.444481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.116731 (E_RNA)
where:
Base-Base interactions energy: -945.199
where: short stacking energy: -450.022
Base-Backbone interact. energy: -0.927
local terms energy: -501.991179
where:
bonds (distance) C4'-P energy: -100.315
bonds (distance) P-C4' energy: -86.845
flat angles C4'-P-C4' energy: -105.817
flat angles P-C4'-P energy: -73.907
tors. eta vs tors. theta energy: -135.107
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: 9
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -1389.207649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.207649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.603708 (E_RNA)
where:
Base-Base interactions energy: -910.456
where: short stacking energy: -401.671
Base-Backbone interact. energy: -5.130
local terms energy: -475.017522
where:
bonds (distance) C4'-P energy: -98.914
bonds (distance) P-C4' energy: -96.896
flat angles C4'-P-C4' energy: -102.104
flat angles P-C4'-P energy: -66.951
tors. eta vs tors. theta energy: -110.152
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: 5, replica: 7
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -1345.474974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.474974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.418483 (E_RNA)
where:
Base-Base interactions energy: -881.022
where: short stacking energy: -393.806
Base-Backbone interact. energy: -1.932
local terms energy: -463.465138
where:
bonds (distance) C4'-P energy: -94.743
bonds (distance) P-C4' energy: -86.952
flat angles C4'-P-C4' energy: -93.831
flat angles P-C4'-P energy: -67.792
tors. eta vs tors. theta energy: -120.147
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: 46
Temperature: 1.150000
Total energy: -1265.594189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.594189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.546176 (E_RNA)
where:
Base-Base interactions energy: -845.504
where: short stacking energy: -372.805
Base-Backbone interact. energy: -1.671
local terms energy: -419.370770
where:
bonds (distance) C4'-P energy: -87.436
bonds (distance) P-C4' energy: -90.515
flat angles C4'-P-C4' energy: -93.467
flat angles P-C4'-P energy: -41.861
tors. eta vs tors. theta energy: -106.092
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: 7, replica: 10
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -1156.409510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.409510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.994927 (E_RNA)
where:
Base-Base interactions energy: -779.825
where: short stacking energy: -327.426
Base-Backbone interact. energy: -1.720
local terms energy: -376.449274
where:
bonds (distance) C4'-P energy: -84.530
bonds (distance) P-C4' energy: -82.403
flat angles C4'-P-C4' energy: -79.693
flat angles P-C4'-P energy: -42.512
tors. eta vs tors. theta energy: -87.310
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: 8, replica: 2
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -1158.072448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.072448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.059030 (E_RNA)
where:
Base-Base interactions energy: -753.982
where: short stacking energy: -338.070
Base-Backbone interact. energy: 3.705
local terms energy: -409.782123
where:
bonds (distance) C4'-P energy: -81.230
bonds (distance) P-C4' energy: -72.685
flat angles C4'-P-C4' energy: -94.228
flat angles P-C4'-P energy: -61.793
tors. eta vs tors. theta energy: -99.847
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: 9, replica: 5
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -1103.993914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.993914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.593187 (E_RNA)
where:
Base-Base interactions energy: -746.066
where: short stacking energy: -320.558
Base-Backbone interact. energy: -0.951
local terms energy: -358.576198
where:
bonds (distance) C4'-P energy: -65.930
bonds (distance) P-C4' energy: -86.829
flat angles C4'-P-C4' energy: -80.395
flat angles P-C4'-P energy: -43.163
tors. eta vs tors. theta energy: -82.260
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: 6
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -1047.475525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.475525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.729774 (E_RNA)
where:
Base-Base interactions energy: -675.597
where: short stacking energy: -282.228
Base-Backbone interact. energy: -1.625
local terms energy: -373.508406
where:
bonds (distance) C4'-P energy: -95.011
bonds (distance) P-C4' energy: -73.648
flat angles C4'-P-C4' energy: -85.602
flat angles P-C4'-P energy: -47.832
tors. eta vs tors. theta energy: -71.415
Dist. restrs. and SS energy: 3.254 (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: 47
Temperature: 0.900000
Total energy: -1676.986920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.986920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.086088 (E_RNA)
where:
Base-Base interactions energy: -1154.566
where: short stacking energy: -516.580
Base-Backbone interact. energy: -0.488
local terms energy: -523.032325
where:
bonds (distance) C4'-P energy: -95.157
bonds (distance) P-C4' energy: -83.309
flat angles C4'-P-C4' energy: -108.268
flat angles P-C4'-P energy: -78.315
tors. eta vs tors. theta energy: -157.983
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: 1
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -1570.180567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.180567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.586623 (E_RNA)
where:
Base-Base interactions energy: -1059.889
where: short stacking energy: -453.685
Base-Backbone interact. energy: -0.128
local terms energy: -510.569177
where:
bonds (distance) C4'-P energy: -94.907
bonds (distance) P-C4' energy: -101.444
flat angles C4'-P-C4' energy: -113.927
flat angles P-C4'-P energy: -66.580
tors. eta vs tors. theta energy: -133.711
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -1452.851247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1452.851247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.101871 (E_RNA)
where:
Base-Base interactions energy: -978.367
where: short stacking energy: -462.034
Base-Backbone interact. energy: -0.649
local terms energy: -475.086201
where:
bonds (distance) C4'-P energy: -97.796
bonds (distance) P-C4' energy: -81.656
flat angles C4'-P-C4' energy: -104.885
flat angles P-C4'-P energy: -61.213
tors. eta vs tors. theta energy: -129.537
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: 4, replica: 9
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -1374.199540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.199540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.686799 (E_RNA)
where:
Base-Base interactions energy: -916.475
where: short stacking energy: -396.941
Base-Backbone interact. energy: 1.184
local terms energy: -460.395735
where:
bonds (distance) C4'-P energy: -92.205
bonds (distance) P-C4' energy: -86.249
flat angles C4'-P-C4' energy: -95.829
flat angles P-C4'-P energy: -70.732
tors. eta vs tors. theta energy: -115.381
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: 5, replica: 7
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -1275.120195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.120195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.063959 (E_RNA)
where:
Base-Base interactions energy: -846.385
where: short stacking energy: -371.105
Base-Backbone interact. energy: -1.120
local terms energy: -428.558802
where:
bonds (distance) C4'-P energy: -85.657
bonds (distance) P-C4' energy: -76.216
flat angles C4'-P-C4' energy: -94.832
flat angles P-C4'-P energy: -62.855
tors. eta vs tors. theta energy: -108.999
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: 47
Temperature: 1.150000
Total energy: -1273.225819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.225819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.962536 (E_RNA)
where:
Base-Base interactions energy: -848.343
where: short stacking energy: -400.400
Base-Backbone interact. energy: -2.545
local terms energy: -424.074841
where:
bonds (distance) C4'-P energy: -69.255
bonds (distance) P-C4' energy: -90.310
flat angles C4'-P-C4' energy: -86.645
flat angles P-C4'-P energy: -73.988
tors. eta vs tors. theta energy: -103.876
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: 7, replica: 10
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -1179.529781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.529781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.373064 (E_RNA)
where:
Base-Base interactions energy: -780.850
where: short stacking energy: -332.696
Base-Backbone interact. energy: -0.174
local terms energy: -399.348700
where:
bonds (distance) C4'-P energy: -86.423
bonds (distance) P-C4' energy: -84.674
flat angles C4'-P-C4' energy: -93.970
flat angles P-C4'-P energy: -54.730
tors. eta vs tors. theta energy: -79.551
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: 47
Temperature: 1.250000
Total energy: -1134.419888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.419888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.787558 (E_RNA)
where:
Base-Base interactions energy: -753.047
where: short stacking energy: -334.760
Base-Backbone interact. energy: -0.588
local terms energy: -382.152031
where:
bonds (distance) C4'-P energy: -64.065
bonds (distance) P-C4' energy: -77.008
flat angles C4'-P-C4' energy: -93.766
flat angles P-C4'-P energy: -55.401
tors. eta vs tors. theta energy: -91.912
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -1115.903363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.903363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.863858 (E_RNA)
where:
Base-Base interactions energy: -733.974
where: short stacking energy: -324.347
Base-Backbone interact. energy: 0.977
local terms energy: -383.866320
where:
bonds (distance) C4'-P energy: -78.217
bonds (distance) P-C4' energy: -80.565
flat angles C4'-P-C4' energy: -85.872
flat angles P-C4'-P energy: -56.221
tors. eta vs tors. theta energy: -82.992
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: 10, replica: 6
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -1054.327330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.327330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.076365 (E_RNA)
where:
Base-Base interactions energy: -711.695
where: short stacking energy: -309.145
Base-Backbone interact. energy: 2.887
local terms energy: -347.268199
where:
bonds (distance) C4'-P energy: -60.506
bonds (distance) P-C4' energy: -83.536
flat angles C4'-P-C4' energy: -83.402
flat angles P-C4'-P energy: -41.998
tors. eta vs tors. theta energy: -77.825
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: 1, replica: 8
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -1662.218615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.218615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.153523 (E_RNA)
where:
Base-Base interactions energy: -1127.290
where: short stacking energy: -517.368
Base-Backbone interact. energy: 3.061
local terms energy: -538.924595
where:
bonds (distance) C4'-P energy: -90.639
bonds (distance) P-C4' energy: -94.876
flat angles C4'-P-C4' energy: -117.181
flat angles P-C4'-P energy: -80.410
tors. eta vs tors. theta energy: -155.818
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: 2, replica: 1
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -1524.781252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.781252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1526.261293 (E_RNA)
where:
Base-Base interactions energy: -1042.184
where: short stacking energy: -453.217
Base-Backbone interact. energy: -2.432
local terms energy: -481.645272
where:
bonds (distance) C4'-P energy: -83.254
bonds (distance) P-C4' energy: -90.806
flat angles C4'-P-C4' energy: -108.650
flat angles P-C4'-P energy: -74.011
tors. eta vs tors. theta energy: -124.924
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: 3, replica: 4
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -1502.710107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.710107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.122010 (E_RNA)
where:
Base-Base interactions energy: -986.189
where: short stacking energy: -462.407
Base-Backbone interact. energy: -1.157
local terms energy: -516.775459
where:
bonds (distance) C4'-P energy: -93.538
bonds (distance) P-C4' energy: -90.982
flat angles C4'-P-C4' energy: -105.378
flat angles P-C4'-P energy: -72.532
tors. eta vs tors. theta energy: -154.346
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -1397.517127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.517127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.276577 (E_RNA)
where:
Base-Base interactions energy: -940.892
where: short stacking energy: -423.827
Base-Backbone interact. energy: -1.156
local terms energy: -457.228648
where:
bonds (distance) C4'-P energy: -89.239
bonds (distance) P-C4' energy: -82.258
flat angles C4'-P-C4' energy: -98.286
flat angles P-C4'-P energy: -67.368
tors. eta vs tors. theta energy: -120.078
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: 5, replica: 7
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -1268.853406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.853406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.989948 (E_RNA)
where:
Base-Base interactions energy: -806.102
where: short stacking energy: -368.679
Base-Backbone interact. energy: 0.881
local terms energy: -465.768972
where:
bonds (distance) C4'-P energy: -89.298
bonds (distance) P-C4' energy: -101.564
flat angles C4'-P-C4' energy: -103.130
flat angles P-C4'-P energy: -58.965
tors. eta vs tors. theta energy: -112.813
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: 6, replica: 3
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -1254.505515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.505515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.162797 (E_RNA)
where:
Base-Base interactions energy: -824.002
where: short stacking energy: -377.922
Base-Backbone interact. energy: 0.689
local terms energy: -432.850147
where:
bonds (distance) C4'-P energy: -72.021
bonds (distance) P-C4' energy: -99.069
flat angles C4'-P-C4' energy: -93.612
flat angles P-C4'-P energy: -72.237
tors. eta vs tors. theta energy: -95.911
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: 7, replica: 10
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -1241.866327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.866327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.964624 (E_RNA)
where:
Base-Base interactions energy: -829.608
where: short stacking energy: -376.207
Base-Backbone interact. energy: -0.548
local terms energy: -412.808263
where:
bonds (distance) C4'-P energy: -72.402
bonds (distance) P-C4' energy: -79.114
flat angles C4'-P-C4' energy: -90.803
flat angles P-C4'-P energy: -59.227
tors. eta vs tors. theta energy: -111.262
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: 2
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -1129.388619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.388619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.291307 (E_RNA)
where:
Base-Base interactions energy: -732.534
where: short stacking energy: -319.706
Base-Backbone interact. energy: 0.849
local terms energy: -399.606391
where:
bonds (distance) C4'-P energy: -77.303
bonds (distance) P-C4' energy: -89.015
flat angles C4'-P-C4' energy: -87.629
flat angles P-C4'-P energy: -66.096
tors. eta vs tors. theta energy: -79.564
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: 6
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -1088.709450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.709450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.300625 (E_RNA)
where:
Base-Base interactions energy: -731.650
where: short stacking energy: -313.273
Base-Backbone interact. energy: -0.654
local terms energy: -356.996408
where:
bonds (distance) C4'-P energy: -78.944
bonds (distance) P-C4' energy: -76.826
flat angles C4'-P-C4' energy: -77.207
flat angles P-C4'-P energy: -48.353
tors. eta vs tors. theta energy: -75.666
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: 10, replica: 5
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -1061.776366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.776366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.686501 (E_RNA)
where:
Base-Base interactions energy: -726.658
where: short stacking energy: -334.096
Base-Backbone interact. energy: 4.154
local terms energy: -344.181899
where:
bonds (distance) C4'-P energy: -69.045
bonds (distance) P-C4' energy: -70.595
flat angles C4'-P-C4' energy: -82.848
flat angles P-C4'-P energy: -39.345
tors. eta vs tors. theta energy: -82.350
Dist. restrs. and SS energy: 4.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1692.128503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.128503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.688941 (E_RNA)
where:
Base-Base interactions energy: -1155.607
where: short stacking energy: -532.339
Base-Backbone interact. energy: -0.292
local terms energy: -536.789990
where:
bonds (distance) C4'-P energy: -105.467
bonds (distance) P-C4' energy: -93.258
flat angles C4'-P-C4' energy: -112.587
flat angles P-C4'-P energy: -64.201
tors. eta vs tors. theta energy: -161.276
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: 2, replica: 1
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -1538.531868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.531868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.950554 (E_RNA)
where:
Base-Base interactions energy: -1045.952
where: short stacking energy: -477.631
Base-Backbone interact. energy: -1.392
local terms energy: -491.606710
where:
bonds (distance) C4'-P energy: -89.089
bonds (distance) P-C4' energy: -93.983
flat angles C4'-P-C4' energy: -104.652
flat angles P-C4'-P energy: -64.904
tors. eta vs tors. theta energy: -138.978
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -1456.323327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1456.323327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.135712 (E_RNA)
where:
Base-Base interactions energy: -967.915
where: short stacking energy: -438.017
Base-Backbone interact. energy: -0.903
local terms energy: -488.318132
where:
bonds (distance) C4'-P energy: -89.777
bonds (distance) P-C4' energy: -91.262
flat angles C4'-P-C4' energy: -101.546
flat angles P-C4'-P energy: -74.406
tors. eta vs tors. theta energy: -131.328
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -1417.286872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.286872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.870533 (E_RNA)
where:
Base-Base interactions energy: -967.895
where: short stacking energy: -410.165
Base-Backbone interact. energy: 0.127
local terms energy: -451.102568
where:
bonds (distance) C4'-P energy: -81.288
bonds (distance) P-C4' energy: -87.575
flat angles C4'-P-C4' energy: -94.860
flat angles P-C4'-P energy: -65.905
tors. eta vs tors. theta energy: -121.475
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: 5, replica: 7
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -1268.388405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.388405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.032261 (E_RNA)
where:
Base-Base interactions energy: -837.861
where: short stacking energy: -386.546
Base-Backbone interact. energy: -1.780
local terms energy: -429.391877
where:
bonds (distance) C4'-P energy: -69.727
bonds (distance) P-C4' energy: -94.793
flat angles C4'-P-C4' energy: -89.813
flat angles P-C4'-P energy: -63.565
tors. eta vs tors. theta energy: -111.494
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: 6, replica: 10
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -1266.601088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.601088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.134682 (E_RNA)
where:
Base-Base interactions energy: -834.487
where: short stacking energy: -367.770
Base-Backbone interact. energy: -3.877
local terms energy: -429.771244
where:
bonds (distance) C4'-P energy: -94.030
bonds (distance) P-C4' energy: -93.136
flat angles C4'-P-C4' energy: -97.128
flat angles P-C4'-P energy: -56.631
tors. eta vs tors. theta energy: -88.846
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: 3
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -1232.720074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.720074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.897014 (E_RNA)
where:
Base-Base interactions energy: -833.329
where: short stacking energy: -349.724
Base-Backbone interact. energy: 1.826
local terms energy: -402.394102
where:
bonds (distance) C4'-P energy: -83.996
bonds (distance) P-C4' energy: -81.021
flat angles C4'-P-C4' energy: -79.851
flat angles P-C4'-P energy: -61.705
tors. eta vs tors. theta energy: -95.821
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: 8, replica: 6
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -1120.620539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.620539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.124551 (E_RNA)
where:
Base-Base interactions energy: -753.589
where: short stacking energy: -341.283
Base-Backbone interact. energy: -1.502
local terms energy: -366.033300
where:
bonds (distance) C4'-P energy: -55.105
bonds (distance) P-C4' energy: -73.678
flat angles C4'-P-C4' energy: -94.288
flat angles P-C4'-P energy: -59.045
tors. eta vs tors. theta energy: -83.918
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: 9, replica: 2
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -1084.724072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.724072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.351458 (E_RNA)
where:
Base-Base interactions energy: -736.126
where: short stacking energy: -297.922
Base-Backbone interact. energy: -1.493
local terms energy: -348.731922
where:
bonds (distance) C4'-P energy: -75.794
bonds (distance) P-C4' energy: -73.924
flat angles C4'-P-C4' energy: -82.788
flat angles P-C4'-P energy: -41.214
tors. eta vs tors. theta energy: -75.011
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: 10, replica: 5
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -1091.659907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.659907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.036418 (E_RNA)
where:
Base-Base interactions energy: -695.342
where: short stacking energy: -283.297
Base-Backbone interact. energy: -0.092
local terms energy: -397.602756
where:
bonds (distance) C4'-P energy: -60.994
bonds (distance) P-C4' energy: -93.022
flat angles C4'-P-C4' energy: -81.153
flat angles P-C4'-P energy: -68.562
tors. eta vs tors. theta energy: -93.871
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: 1, replica: 8
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1671.774428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1671.774428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1673.278305 (E_RNA)
where:
Base-Base interactions energy: -1119.445
where: short stacking energy: -501.721
Base-Backbone interact. energy: -0.482
local terms energy: -553.351102
where:
bonds (distance) C4'-P energy: -107.482
bonds (distance) P-C4' energy: -91.391
flat angles C4'-P-C4' energy: -120.149
flat angles P-C4'-P energy: -76.946
tors. eta vs tors. theta energy: -157.383
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: 1
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -1544.783424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.783424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1545.420269 (E_RNA)
where:
Base-Base interactions energy: -1058.395
where: short stacking energy: -466.176
Base-Backbone interact. energy: -2.107
local terms energy: -484.918043
where:
bonds (distance) C4'-P energy: -85.415
bonds (distance) P-C4' energy: -95.091
flat angles C4'-P-C4' energy: -98.883
flat angles P-C4'-P energy: -70.263
tors. eta vs tors. theta energy: -135.266
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -1471.451609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.451609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1473.379646 (E_RNA)
where:
Base-Base interactions energy: -976.185
where: short stacking energy: -439.694
Base-Backbone interact. energy: 0.036
local terms energy: -497.230549
where:
bonds (distance) C4'-P energy: -96.109
bonds (distance) P-C4' energy: -94.209
flat angles C4'-P-C4' energy: -102.842
flat angles P-C4'-P energy: -69.610
tors. eta vs tors. theta energy: -134.461
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: 4, replica: 9
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -1431.220593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.220593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.536477 (E_RNA)
where:
Base-Base interactions energy: -956.308
where: short stacking energy: -432.266
Base-Backbone interact. energy: -2.957
local terms energy: -473.272016
where:
bonds (distance) C4'-P energy: -73.861
bonds (distance) P-C4' energy: -90.928
flat angles C4'-P-C4' energy: -105.998
flat angles P-C4'-P energy: -69.007
tors. eta vs tors. theta energy: -133.478
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: 5, replica: 10
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -1338.991533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.991533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.444132 (E_RNA)
where:
Base-Base interactions energy: -891.314
where: short stacking energy: -389.318
Base-Backbone interact. energy: -0.388
local terms energy: -447.742201
where:
bonds (distance) C4'-P energy: -83.727
bonds (distance) P-C4' energy: -86.301
flat angles C4'-P-C4' energy: -98.426
flat angles P-C4'-P energy: -57.884
tors. eta vs tors. theta energy: -121.404
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -1232.132977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.132977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.272569 (E_RNA)
where:
Base-Base interactions energy: -795.970
where: short stacking energy: -365.774
Base-Backbone interact. energy: -1.569
local terms energy: -435.733563
where:
bonds (distance) C4'-P energy: -81.613
bonds (distance) P-C4' energy: -92.020
flat angles C4'-P-C4' energy: -93.662
flat angles P-C4'-P energy: -63.446
tors. eta vs tors. theta energy: -104.993
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -1207.352082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.352082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.973638 (E_RNA)
where:
Base-Base interactions energy: -832.102
where: short stacking energy: -348.214
Base-Backbone interact. energy: 4.922
local terms energy: -381.793598
where:
bonds (distance) C4'-P energy: -84.647
bonds (distance) P-C4' energy: -82.578
flat angles C4'-P-C4' energy: -85.468
flat angles P-C4'-P energy: -51.485
tors. eta vs tors. theta energy: -77.616
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: 8, replica: 6
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -1146.904407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.904407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.087390 (E_RNA)
where:
Base-Base interactions energy: -757.609
where: short stacking energy: -325.462
Base-Backbone interact. energy: -1.302
local terms energy: -389.176237
where:
bonds (distance) C4'-P energy: -78.740
bonds (distance) P-C4' energy: -80.353
flat angles C4'-P-C4' energy: -92.437
flat angles P-C4'-P energy: -47.774
tors. eta vs tors. theta energy: -89.872
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: 9, replica: 2
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -1107.913319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.913319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.933748 (E_RNA)
where:
Base-Base interactions energy: -746.090
where: short stacking energy: -314.929
Base-Backbone interact. energy: -0.327
local terms energy: -363.516675
where:
bonds (distance) C4'-P energy: -74.806
bonds (distance) P-C4' energy: -79.651
flat angles C4'-P-C4' energy: -83.362
flat angles P-C4'-P energy: -55.356
tors. eta vs tors. theta energy: -70.342
Dist. restrs. and SS energy: 2.020 (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: 50
Temperature: 1.350000
Total energy: -1037.851947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.851947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.360190 (E_RNA)
where:
Base-Base interactions energy: -700.943
where: short stacking energy: -273.849
Base-Backbone interact. energy: 1.349
local terms energy: -340.766061
where:
bonds (distance) C4'-P energy: -63.651
bonds (distance) P-C4' energy: -76.742
flat angles C4'-P-C4' energy: -84.762
flat angles P-C4'-P energy: -46.690
tors. eta vs tors. theta energy: -68.921
Dist. restrs. and SS energy: 2.508 (S_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: 51
Temperature: 0.900000
Total energy: -1677.005145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.005145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.183371 (E_RNA)
where:
Base-Base interactions energy: -1129.356
where: short stacking energy: -496.030
Base-Backbone interact. energy: -1.106
local terms energy: -547.720936
where:
bonds (distance) C4'-P energy: -101.041
bonds (distance) P-C4' energy: -98.510
flat angles C4'-P-C4' energy: -110.804
flat angles P-C4'-P energy: -76.290
tors. eta vs tors. theta energy: -161.076
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: 1
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -1598.180180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1598.180180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.408116 (E_RNA)
where:
Base-Base interactions energy: -1072.666
where: short stacking energy: -473.376
Base-Backbone interact. energy: -2.914
local terms energy: -523.828373
where:
bonds (distance) C4'-P energy: -103.156
bonds (distance) P-C4' energy: -97.909
flat angles C4'-P-C4' energy: -112.533
flat angles P-C4'-P energy: -67.091
tors. eta vs tors. theta energy: -143.140
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -1483.935520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1483.935520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.537575 (E_RNA)
where:
Base-Base interactions energy: -999.502
where: short stacking energy: -458.361
Base-Backbone interact. energy: -0.728
local terms energy: -484.307237
where:
bonds (distance) C4'-P energy: -87.148
bonds (distance) P-C4' energy: -84.768
flat angles C4'-P-C4' energy: -101.654
flat angles P-C4'-P energy: -71.166
tors. eta vs tors. theta energy: -139.572
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: 9
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -1459.988322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.988322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.791010 (E_RNA)
where:
Base-Base interactions energy: -1000.817
where: short stacking energy: -443.522
Base-Backbone interact. energy: -1.884
local terms energy: -458.090033
where:
bonds (distance) C4'-P energy: -72.308
bonds (distance) P-C4' energy: -89.166
flat angles C4'-P-C4' energy: -102.848
flat angles P-C4'-P energy: -61.995
tors. eta vs tors. theta energy: -131.772
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -1321.588214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.588214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.046538 (E_RNA)
where:
Base-Base interactions energy: -897.054
where: short stacking energy: -400.271
Base-Backbone interact. energy: -1.099
local terms energy: -424.894144
where:
bonds (distance) C4'-P energy: -83.892
bonds (distance) P-C4' energy: -82.876
flat angles C4'-P-C4' energy: -83.969
flat angles P-C4'-P energy: -57.647
tors. eta vs tors. theta energy: -116.511
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: 51
Temperature: 1.150000
Total energy: -1237.864168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.864168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.785619 (E_RNA)
where:
Base-Base interactions energy: -826.783
where: short stacking energy: -384.446
Base-Backbone interact. energy: -1.085
local terms energy: -410.917097
where:
bonds (distance) C4'-P energy: -80.867
bonds (distance) P-C4' energy: -85.138
flat angles C4'-P-C4' energy: -91.416
flat angles P-C4'-P energy: -48.916
tors. eta vs tors. theta energy: -104.580
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -1226.961114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.961114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.981907 (E_RNA)
where:
Base-Base interactions energy: -821.141
where: short stacking energy: -346.500
Base-Backbone interact. energy: -0.573
local terms energy: -406.267344
where:
bonds (distance) C4'-P energy: -90.226
bonds (distance) P-C4' energy: -74.144
flat angles C4'-P-C4' energy: -90.337
flat angles P-C4'-P energy: -48.056
tors. eta vs tors. theta energy: -103.504
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: 8, replica: 6
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -1163.644575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.644575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.185926 (E_RNA)
where:
Base-Base interactions energy: -766.617
where: short stacking energy: -328.278
Base-Backbone interact. energy: -2.709
local terms energy: -394.860534
where:
bonds (distance) C4'-P energy: -93.391
bonds (distance) P-C4' energy: -85.552
flat angles C4'-P-C4' energy: -97.228
flat angles P-C4'-P energy: -37.826
tors. eta vs tors. theta energy: -80.864
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: 9, replica: 2
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -1080.969421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.969421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.619252 (E_RNA)
where:
Base-Base interactions energy: -704.632
where: short stacking energy: -291.965
Base-Backbone interact. energy: -0.984
local terms energy: -376.004042
where:
bonds (distance) C4'-P energy: -69.574
bonds (distance) P-C4' energy: -90.042
flat angles C4'-P-C4' energy: -86.070
flat angles P-C4'-P energy: -58.114
tors. eta vs tors. theta energy: -72.203
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: 10, replica: 5
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -1056.697447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.697447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.010710 (E_RNA)
where:
Base-Base interactions energy: -722.004
where: short stacking energy: -327.107
Base-Backbone interact. energy: 0.935
local terms energy: -336.941726
where:
bonds (distance) C4'-P energy: -63.422
bonds (distance) P-C4' energy: -74.603
flat angles C4'-P-C4' energy: -79.149
flat angles P-C4'-P energy: -39.958
tors. eta vs tors. theta energy: -79.809
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: 1, replica: 1
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1623.620114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1623.620114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.227299 (E_RNA)
where:
Base-Base interactions energy: -1101.427
where: short stacking energy: -502.731
Base-Backbone interact. energy: -3.208
local terms energy: -519.592272
where:
bonds (distance) C4'-P energy: -103.904
bonds (distance) P-C4' energy: -93.037
flat angles C4'-P-C4' energy: -109.291
flat angles P-C4'-P energy: -76.359
tors. eta vs tors. theta energy: -137.001
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: 2, replica: 8
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -1633.027286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.027286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.661173 (E_RNA)
where:
Base-Base interactions energy: -1098.698
where: short stacking energy: -492.450
Base-Backbone interact. energy: -1.680
local terms energy: -534.283256
where:
bonds (distance) C4'-P energy: -87.673
bonds (distance) P-C4' energy: -93.090
flat angles C4'-P-C4' energy: -115.588
flat angles P-C4'-P energy: -81.867
tors. eta vs tors. theta energy: -156.066
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: 3, replica: 9
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -1476.334269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1476.334269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1477.272543 (E_RNA)
where:
Base-Base interactions energy: -1000.513
where: short stacking energy: -438.615
Base-Backbone interact. energy: 2.322
local terms energy: -479.082296
where:
bonds (distance) C4'-P energy: -80.855
bonds (distance) P-C4' energy: -98.492
flat angles C4'-P-C4' energy: -103.361
flat angles P-C4'-P energy: -61.630
tors. eta vs tors. theta energy: -134.744
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -1434.215228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.215228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.805988 (E_RNA)
where:
Base-Base interactions energy: -949.167
where: short stacking energy: -453.318
Base-Backbone interact. energy: -0.765
local terms energy: -485.874101
where:
bonds (distance) C4'-P energy: -80.492
bonds (distance) P-C4' energy: -101.335
flat angles C4'-P-C4' energy: -110.553
flat angles P-C4'-P energy: -63.652
tors. eta vs tors. theta energy: -129.842
Dist. restrs. and SS energy: 1.591 (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: 10
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -1330.228720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.228720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.980633 (E_RNA)
where:
Base-Base interactions energy: -900.127
where: short stacking energy: -395.187
Base-Backbone interact. energy: 2.102
local terms energy: -432.955666
where:
bonds (distance) C4'-P energy: -84.103
bonds (distance) P-C4' energy: -87.499
flat angles C4'-P-C4' energy: -97.281
flat angles P-C4'-P energy: -57.921
tors. eta vs tors. theta energy: -106.151
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: 6, replica: 7
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -1230.390969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.390969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.530300 (E_RNA)
where:
Base-Base interactions energy: -797.456
where: short stacking energy: -366.731
Base-Backbone interact. energy: -1.264
local terms energy: -432.810351
where:
bonds (distance) C4'-P energy: -100.986
bonds (distance) P-C4' energy: -72.854
flat angles C4'-P-C4' energy: -92.984
flat angles P-C4'-P energy: -64.606
tors. eta vs tors. theta energy: -101.379
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: 7, replica: 3
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -1221.295156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.295156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.276811 (E_RNA)
where:
Base-Base interactions energy: -825.870
where: short stacking energy: -373.271
Base-Backbone interact. energy: -0.060
local terms energy: -396.346592
where:
bonds (distance) C4'-P energy: -79.270
bonds (distance) P-C4' energy: -78.704
flat angles C4'-P-C4' energy: -87.419
flat angles P-C4'-P energy: -47.362
tors. eta vs tors. theta energy: -103.591
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -1130.026138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.026138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.406410 (E_RNA)
where:
Base-Base interactions energy: -745.580
where: short stacking energy: -326.400
Base-Backbone interact. energy: -0.132
local terms energy: -384.694440
where:
bonds (distance) C4'-P energy: -79.261
bonds (distance) P-C4' energy: -79.533
flat angles C4'-P-C4' energy: -96.540
flat angles P-C4'-P energy: -55.498
tors. eta vs tors. theta energy: -73.863
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: 9, replica: 5
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -1084.684771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.684771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.149653 (E_RNA)
where:
Base-Base interactions energy: -696.395
where: short stacking energy: -294.863
Base-Backbone interact. energy: -0.798
local terms energy: -388.957122
where:
bonds (distance) C4'-P energy: -76.623
bonds (distance) P-C4' energy: -85.033
flat angles C4'-P-C4' energy: -82.895
flat angles P-C4'-P energy: -57.904
tors. eta vs tors. theta energy: -86.503
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: 10, replica: 2
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -1059.843562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.843562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.837981 (E_RNA)
where:
Base-Base interactions energy: -690.845
where: short stacking energy: -289.215
Base-Backbone interact. energy: -1.318
local terms energy: -368.674590
where:
bonds (distance) C4'-P energy: -80.367
bonds (distance) P-C4' energy: -82.857
flat angles C4'-P-C4' energy: -85.116
flat angles P-C4'-P energy: -56.782
tors. eta vs tors. theta energy: -63.553
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: 1, replica: 1
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1630.398624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.398624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.516978 (E_RNA)
where:
Base-Base interactions energy: -1108.893
where: short stacking energy: -499.788
Base-Backbone interact. energy: -2.597
local terms energy: -520.027885
where:
bonds (distance) C4'-P energy: -84.185
bonds (distance) P-C4' energy: -103.200
flat angles C4'-P-C4' energy: -107.732
flat angles P-C4'-P energy: -78.293
tors. eta vs tors. theta energy: -146.618
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: 53
Temperature: 0.950000
Total energy: -1627.503435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.503435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1628.291300 (E_RNA)
where:
Base-Base interactions energy: -1117.559
where: short stacking energy: -496.099
Base-Backbone interact. energy: -1.068
local terms energy: -509.664008
where:
bonds (distance) C4'-P energy: -96.940
bonds (distance) P-C4' energy: -81.929
flat angles C4'-P-C4' energy: -109.304
flat angles P-C4'-P energy: -70.958
tors. eta vs tors. theta energy: -150.534
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: 3, replica: 9
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -1473.881597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1473.881597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1474.686492 (E_RNA)
where:
Base-Base interactions energy: -975.610
where: short stacking energy: -442.347
Base-Backbone interact. energy: -0.450
local terms energy: -498.625850
where:
bonds (distance) C4'-P energy: -94.789
bonds (distance) P-C4' energy: -94.862
flat angles C4'-P-C4' energy: -105.725
flat angles P-C4'-P energy: -71.723
tors. eta vs tors. theta energy: -131.527
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -1386.232847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.232847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.660560 (E_RNA)
where:
Base-Base interactions energy: -926.616
where: short stacking energy: -407.033
Base-Backbone interact. energy: -1.378
local terms energy: -459.666082
where:
bonds (distance) C4'-P energy: -81.049
bonds (distance) P-C4' energy: -90.927
flat angles C4'-P-C4' energy: -101.890
flat angles P-C4'-P energy: -64.056
tors. eta vs tors. theta energy: -121.744
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: 5, replica: 10
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -1336.077210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.077210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.870183 (E_RNA)
where:
Base-Base interactions energy: -886.988
where: short stacking energy: -401.267
Base-Backbone interact. energy: -1.318
local terms energy: -448.564184
where:
bonds (distance) C4'-P energy: -81.284
bonds (distance) P-C4' energy: -88.690
flat angles C4'-P-C4' energy: -98.053
flat angles P-C4'-P energy: -66.653
tors. eta vs tors. theta energy: -113.884
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: 3
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -1300.033802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.033802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.847333 (E_RNA)
where:
Base-Base interactions energy: -866.529
where: short stacking energy: -370.591
Base-Backbone interact. energy: -0.460
local terms energy: -434.859093
where:
bonds (distance) C4'-P energy: -72.139
bonds (distance) P-C4' energy: -87.743
flat angles C4'-P-C4' energy: -103.117
flat angles P-C4'-P energy: -62.216
tors. eta vs tors. theta energy: -109.644
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -1169.936317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.936317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.523856 (E_RNA)
where:
Base-Base interactions energy: -769.192
where: short stacking energy: -336.741
Base-Backbone interact. energy: -1.022
local terms energy: -402.309969
where:
bonds (distance) C4'-P energy: -77.617
bonds (distance) P-C4' energy: -84.384
flat angles C4'-P-C4' energy: -80.725
flat angles P-C4'-P energy: -68.219
tors. eta vs tors. theta energy: -91.364
Dist. restrs. and SS energy: 2.588 (S_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: 53
Temperature: 1.250000
Total energy: -1098.768157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.768157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.069477 (E_RNA)
where:
Base-Base interactions energy: -720.589
where: short stacking energy: -296.194
Base-Backbone interact. energy: -0.559
local terms energy: -378.921149
where:
bonds (distance) C4'-P energy: -78.052
bonds (distance) P-C4' energy: -86.172
flat angles C4'-P-C4' energy: -86.354
flat angles P-C4'-P energy: -45.151
tors. eta vs tors. theta energy: -83.192
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: 6
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -1097.562152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.562152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.103475 (E_RNA)
where:
Base-Base interactions energy: -725.376
where: short stacking energy: -306.673
Base-Backbone interact. energy: 0.024
local terms energy: -374.751409
where:
bonds (distance) C4'-P energy: -74.584
bonds (distance) P-C4' energy: -78.619
flat angles C4'-P-C4' energy: -88.115
flat angles P-C4'-P energy: -54.779
tors. eta vs tors. theta energy: -78.654
Dist. restrs. and SS energy: 2.541 (S_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: 53
Temperature: 1.350000
Total energy: -1073.496678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.496678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.959307 (E_RNA)
where:
Base-Base interactions energy: -715.644
where: short stacking energy: -302.337
Base-Backbone interact. energy: -0.667
local terms energy: -358.648030
where:
bonds (distance) C4'-P energy: -71.255
bonds (distance) P-C4' energy: -75.478
flat angles C4'-P-C4' energy: -83.842
flat angles P-C4'-P energy: -49.926
tors. eta vs tors. theta energy: -78.147
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -1677.571801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.571801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.943381 (E_RNA)
where:
Base-Base interactions energy: -1149.758
where: short stacking energy: -483.459
Base-Backbone interact. energy: -1.905
local terms energy: -528.280640
where:
bonds (distance) C4'-P energy: -92.305
bonds (distance) P-C4' energy: -97.691
flat angles C4'-P-C4' energy: -99.002
flat angles P-C4'-P energy: -77.922
tors. eta vs tors. theta energy: -161.361
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: 2, replica: 1
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -1577.698430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.698430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.432352 (E_RNA)
where:
Base-Base interactions energy: -1072.360
where: short stacking energy: -481.314
Base-Backbone interact. energy: -0.809
local terms energy: -505.263784
where:
bonds (distance) C4'-P energy: -90.069
bonds (distance) P-C4' energy: -90.709
flat angles C4'-P-C4' energy: -115.022
flat angles P-C4'-P energy: -66.747
tors. eta vs tors. theta energy: -142.718
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -1470.195063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1470.195063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.721657 (E_RNA)
where:
Base-Base interactions energy: -966.193
where: short stacking energy: -412.170
Base-Backbone interact. energy: -2.118
local terms energy: -502.411446
where:
bonds (distance) C4'-P energy: -92.558
bonds (distance) P-C4' energy: -96.859
flat angles C4'-P-C4' energy: -105.213
flat angles P-C4'-P energy: -82.940
tors. eta vs tors. theta energy: -124.840
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -1413.371381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.371381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.257254 (E_RNA)
where:
Base-Base interactions energy: -948.581
where: short stacking energy: -445.543
Base-Backbone interact. energy: -1.129
local terms energy: -464.546658
where:
bonds (distance) C4'-P energy: -92.262
bonds (distance) P-C4' energy: -82.869
flat angles C4'-P-C4' energy: -90.905
flat angles P-C4'-P energy: -61.746
tors. eta vs tors. theta energy: -136.764
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: 10
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -1339.156984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.156984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.136858 (E_RNA)
where:
Base-Base interactions energy: -880.833
where: short stacking energy: -392.780
Base-Backbone interact. energy: -1.547
local terms energy: -457.756570
where:
bonds (distance) C4'-P energy: -99.656
bonds (distance) P-C4' energy: -86.589
flat angles C4'-P-C4' energy: -94.971
flat angles P-C4'-P energy: -58.022
tors. eta vs tors. theta energy: -118.519
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: 6, replica: 3
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -1272.266195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.266195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.599344 (E_RNA)
where:
Base-Base interactions energy: -854.107
where: short stacking energy: -367.873
Base-Backbone interact. energy: 0.379
local terms energy: -419.871784
where:
bonds (distance) C4'-P energy: -63.829
bonds (distance) P-C4' energy: -92.933
flat angles C4'-P-C4' energy: -95.885
flat angles P-C4'-P energy: -56.550
tors. eta vs tors. theta energy: -110.675
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: 7, replica: 7
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -1205.815845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.815845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.513568 (E_RNA)
where:
Base-Base interactions energy: -787.421
where: short stacking energy: -356.797
Base-Backbone interact. energy: 0.982
local terms energy: -420.075128
where:
bonds (distance) C4'-P energy: -79.754
bonds (distance) P-C4' energy: -84.324
flat angles C4'-P-C4' energy: -99.949
flat angles P-C4'-P energy: -55.841
tors. eta vs tors. theta energy: -100.207
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: 8, replica: 5
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -1127.502407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.502407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.380936 (E_RNA)
where:
Base-Base interactions energy: -702.847
where: short stacking energy: -314.255
Base-Backbone interact. energy: 0.927
local terms energy: -426.461163
where:
bonds (distance) C4'-P energy: -88.976
bonds (distance) P-C4' energy: -93.121
flat angles C4'-P-C4' energy: -96.748
flat angles P-C4'-P energy: -57.324
tors. eta vs tors. theta energy: -90.292
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: 9, replica: 2
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -1096.823210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.823210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.669538 (E_RNA)
where:
Base-Base interactions energy: -747.497
where: short stacking energy: -314.386
Base-Backbone interact. energy: -0.159
local terms energy: -351.013955
where:
bonds (distance) C4'-P energy: -69.823
bonds (distance) P-C4' energy: -79.727
flat angles C4'-P-C4' energy: -75.623
flat angles P-C4'-P energy: -47.510
tors. eta vs tors. theta energy: -78.330
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: 6
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -1090.159492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.159492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.846194 (E_RNA)
where:
Base-Base interactions energy: -708.008
where: short stacking energy: -282.920
Base-Backbone interact. energy: 3.385
local terms energy: -386.222403
where:
bonds (distance) C4'-P energy: -75.344
bonds (distance) P-C4' energy: -87.264
flat angles C4'-P-C4' energy: -91.381
flat angles P-C4'-P energy: -55.510
tors. eta vs tors. theta energy: -76.723
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: 1, replica: 8
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1690.894035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.894035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.793470 (E_RNA)
where:
Base-Base interactions energy: -1147.947
where: short stacking energy: -512.695
Base-Backbone interact. energy: -1.951
local terms energy: -541.895535
where:
bonds (distance) C4'-P energy: -96.370
bonds (distance) P-C4' energy: -94.932
flat angles C4'-P-C4' energy: -106.349
flat angles P-C4'-P energy: -72.751
tors. eta vs tors. theta energy: -171.493
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: 2, replica: 1
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -1561.493738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.493738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.080745 (E_RNA)
where:
Base-Base interactions energy: -1042.570
where: short stacking energy: -484.658
Base-Backbone interact. energy: -0.900
local terms energy: -518.610539
where:
bonds (distance) C4'-P energy: -96.241
bonds (distance) P-C4' energy: -85.552
flat angles C4'-P-C4' energy: -111.329
flat angles P-C4'-P energy: -84.857
tors. eta vs tors. theta energy: -140.632
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -1461.244474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.244474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1462.186759 (E_RNA)
where:
Base-Base interactions energy: -978.745
where: short stacking energy: -422.843
Base-Backbone interact. energy: -1.435
local terms energy: -482.007076
where:
bonds (distance) C4'-P energy: -93.613
bonds (distance) P-C4' energy: -97.960
flat angles C4'-P-C4' energy: -104.284
flat angles P-C4'-P energy: -67.203
tors. eta vs tors. theta energy: -118.947
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: 4, replica: 4
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -1395.663731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.663731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.973244 (E_RNA)
where:
Base-Base interactions energy: -918.565
where: short stacking energy: -419.712
Base-Backbone interact. energy: -1.438
local terms energy: -475.969854
where:
bonds (distance) C4'-P energy: -81.448
bonds (distance) P-C4' energy: -96.527
flat angles C4'-P-C4' energy: -104.852
flat angles P-C4'-P energy: -62.822
tors. eta vs tors. theta energy: -130.321
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: 5, replica: 10
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -1331.243784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.243784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.278552 (E_RNA)
where:
Base-Base interactions energy: -887.595
where: short stacking energy: -362.604
Base-Backbone interact. energy: -0.347
local terms energy: -444.336715
where:
bonds (distance) C4'-P energy: -83.299
bonds (distance) P-C4' energy: -98.474
flat angles C4'-P-C4' energy: -101.609
flat angles P-C4'-P energy: -55.457
tors. eta vs tors. theta energy: -105.497
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: 6, replica: 7
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -1227.788540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.788540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.197003 (E_RNA)
where:
Base-Base interactions energy: -796.414
where: short stacking energy: -386.954
Base-Backbone interact. energy: 0.178
local terms energy: -432.960538
where:
bonds (distance) C4'-P energy: -86.514
bonds (distance) P-C4' energy: -83.609
flat angles C4'-P-C4' energy: -89.530
flat angles P-C4'-P energy: -56.094
tors. eta vs tors. theta energy: -117.213
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: 7, replica: 3
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -1225.657725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.657725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.659592 (E_RNA)
where:
Base-Base interactions energy: -821.836
where: short stacking energy: -367.059
Base-Backbone interact. energy: -1.303
local terms energy: -403.521130
where:
bonds (distance) C4'-P energy: -69.843
bonds (distance) P-C4' energy: -88.260
flat angles C4'-P-C4' energy: -83.078
flat angles P-C4'-P energy: -64.430
tors. eta vs tors. theta energy: -97.911
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: 8, replica: 5
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -1179.878775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.878775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.559267 (E_RNA)
where:
Base-Base interactions energy: -770.327
where: short stacking energy: -351.113
Base-Backbone interact. energy: 0.705
local terms energy: -411.936877
where:
bonds (distance) C4'-P energy: -95.081
bonds (distance) P-C4' energy: -82.098
flat angles C4'-P-C4' energy: -84.882
flat angles P-C4'-P energy: -55.452
tors. eta vs tors. theta energy: -94.424
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: 2
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -1103.302128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.302128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.899504 (E_RNA)
where:
Base-Base interactions energy: -708.207
where: short stacking energy: -290.924
Base-Backbone interact. energy: -1.366
local terms energy: -394.326373
where:
bonds (distance) C4'-P energy: -59.210
bonds (distance) P-C4' energy: -97.718
flat angles C4'-P-C4' energy: -97.314
flat angles P-C4'-P energy: -56.057
tors. eta vs tors. theta energy: -84.028
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: 10, replica: 6
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -1042.827716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.827716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.061569 (E_RNA)
where:
Base-Base interactions energy: -687.355
where: short stacking energy: -307.141
Base-Backbone interact. energy: 0.033
local terms energy: -356.739387
where:
bonds (distance) C4'-P energy: -62.220
bonds (distance) P-C4' energy: -92.555
flat angles C4'-P-C4' energy: -68.963
flat angles P-C4'-P energy: -53.102
tors. eta vs tors. theta energy: -79.900
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: 8
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -1678.492716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.492716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.888303 (E_RNA)
where:
Base-Base interactions energy: -1135.678
where: short stacking energy: -492.933
Base-Backbone interact. energy: -2.823
local terms energy: -541.386911
where:
bonds (distance) C4'-P energy: -97.639
bonds (distance) P-C4' energy: -96.232
flat angles C4'-P-C4' energy: -106.709
flat angles P-C4'-P energy: -82.142
tors. eta vs tors. theta energy: -158.664
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: 2, replica: 1
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -1584.605581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.605581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.223499 (E_RNA)
where:
Base-Base interactions energy: -1066.852
where: short stacking energy: -502.157
Base-Backbone interact. energy: -0.921
local terms energy: -517.449999
where:
bonds (distance) C4'-P energy: -92.692
bonds (distance) P-C4' energy: -98.002
flat angles C4'-P-C4' energy: -109.807
flat angles P-C4'-P energy: -72.737
tors. eta vs tors. theta energy: -144.213
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: 9
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -1484.097358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.097358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.598905 (E_RNA)
where:
Base-Base interactions energy: -971.080
where: short stacking energy: -436.404
Base-Backbone interact. energy: 1.887
local terms energy: -515.406417
where:
bonds (distance) C4'-P energy: -93.930
bonds (distance) P-C4' energy: -110.990
flat angles C4'-P-C4' energy: -107.467
flat angles P-C4'-P energy: -70.809
tors. eta vs tors. theta energy: -132.211
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: 4, replica: 4
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -1364.444601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.444601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.925575 (E_RNA)
where:
Base-Base interactions energy: -922.412
where: short stacking energy: -413.298
Base-Backbone interact. energy: -2.096
local terms energy: -441.417635
where:
bonds (distance) C4'-P energy: -70.794
bonds (distance) P-C4' energy: -95.453
flat angles C4'-P-C4' energy: -89.164
flat angles P-C4'-P energy: -66.107
tors. eta vs tors. theta energy: -119.901
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -1350.329467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.329467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.958869 (E_RNA)
where:
Base-Base interactions energy: -897.908
where: short stacking energy: -391.502
Base-Backbone interact. energy: 0.270
local terms energy: -454.320760
where:
bonds (distance) C4'-P energy: -70.066
bonds (distance) P-C4' energy: -91.399
flat angles C4'-P-C4' energy: -107.737
flat angles P-C4'-P energy: -67.220
tors. eta vs tors. theta energy: -117.899
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: 6, replica: 7
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -1237.280709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.280709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.433866 (E_RNA)
where:
Base-Base interactions energy: -813.860
where: short stacking energy: -358.084
Base-Backbone interact. energy: -2.630
local terms energy: -421.944500
where:
bonds (distance) C4'-P energy: -98.165
bonds (distance) P-C4' energy: -80.120
flat angles C4'-P-C4' energy: -82.532
flat angles P-C4'-P energy: -58.477
tors. eta vs tors. theta energy: -102.651
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: 3
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -1180.062203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.062203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.037184 (E_RNA)
where:
Base-Base interactions energy: -786.571
where: short stacking energy: -352.413
Base-Backbone interact. energy: -0.988
local terms energy: -394.478545
where:
bonds (distance) C4'-P energy: -73.700
bonds (distance) P-C4' energy: -84.137
flat angles C4'-P-C4' energy: -79.979
flat angles P-C4'-P energy: -57.845
tors. eta vs tors. theta energy: -98.819
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: 8, replica: 5
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -1153.166718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.166718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.168634 (E_RNA)
where:
Base-Base interactions energy: -749.717
where: short stacking energy: -339.803
Base-Backbone interact. energy: -0.494
local terms energy: -403.957728
where:
bonds (distance) C4'-P energy: -76.786
bonds (distance) P-C4' energy: -89.033
flat angles C4'-P-C4' energy: -84.839
flat angles P-C4'-P energy: -57.385
tors. eta vs tors. theta energy: -95.915
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: 6
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -1090.894728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.894728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.928822 (E_RNA)
where:
Base-Base interactions energy: -739.180
where: short stacking energy: -309.227
Base-Backbone interact. energy: 1.684
local terms energy: -355.433333
where:
bonds (distance) C4'-P energy: -73.750
bonds (distance) P-C4' energy: -71.270
flat angles C4'-P-C4' energy: -79.976
flat angles P-C4'-P energy: -52.323
tors. eta vs tors. theta energy: -78.115
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: 2
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -1065.948210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.948210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.759455 (E_RNA)
where:
Base-Base interactions energy: -704.528
where: short stacking energy: -311.557
Base-Backbone interact. energy: 2.509
local terms energy: -364.741141
where:
bonds (distance) C4'-P energy: -67.995
bonds (distance) P-C4' energy: -71.897
flat angles C4'-P-C4' energy: -91.508
flat angles P-C4'-P energy: -44.857
tors. eta vs tors. theta energy: -88.484
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: 1, replica: 8
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -1673.058297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.058297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1673.871421 (E_RNA)
where:
Base-Base interactions energy: -1120.719
where: short stacking energy: -523.792
Base-Backbone interact. energy: -0.804
local terms energy: -552.348992
where:
bonds (distance) C4'-P energy: -97.468
bonds (distance) P-C4' energy: -103.853
flat angles C4'-P-C4' energy: -116.302
flat angles P-C4'-P energy: -74.070
tors. eta vs tors. theta energy: -160.656
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: 57
Temperature: 0.950000
Total energy: -1582.675964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.675964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.925832 (E_RNA)
where:
Base-Base interactions energy: -1043.403
where: short stacking energy: -487.074
Base-Backbone interact. energy: -1.778
local terms energy: -538.744546
where:
bonds (distance) C4'-P energy: -105.367
bonds (distance) P-C4' energy: -95.060
flat angles C4'-P-C4' energy: -112.993
flat angles P-C4'-P energy: -79.708
tors. eta vs tors. theta energy: -145.617
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: 9
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -1494.373386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.373386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.452645 (E_RNA)
where:
Base-Base interactions energy: -991.936
where: short stacking energy: -441.483
Base-Backbone interact. energy: -1.912
local terms energy: -501.604305
where:
bonds (distance) C4'-P energy: -93.880
bonds (distance) P-C4' energy: -98.528
flat angles C4'-P-C4' energy: -107.736
flat angles P-C4'-P energy: -70.266
tors. eta vs tors. theta energy: -131.194
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: 4
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -1362.955921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.955921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.747350 (E_RNA)
where:
Base-Base interactions energy: -920.856
where: short stacking energy: -419.211
Base-Backbone interact. energy: -1.994
local terms energy: -441.897410
where:
bonds (distance) C4'-P energy: -73.786
bonds (distance) P-C4' energy: -81.875
flat angles C4'-P-C4' energy: -108.622
flat angles P-C4'-P energy: -62.433
tors. eta vs tors. theta energy: -115.181
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: 5, replica: 10
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -1374.172178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.172178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.023241 (E_RNA)
where:
Base-Base interactions energy: -896.584
where: short stacking energy: -400.444
Base-Backbone interact. energy: -2.700
local terms energy: -476.739309
where:
bonds (distance) C4'-P energy: -92.895
bonds (distance) P-C4' energy: -91.027
flat angles C4'-P-C4' energy: -103.390
flat angles P-C4'-P energy: -69.430
tors. eta vs tors. theta energy: -119.998
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: 6, replica: 7
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -1238.045077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.045077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.812740 (E_RNA)
where:
Base-Base interactions energy: -799.153
where: short stacking energy: -369.979
Base-Backbone interact. energy: -1.288
local terms energy: -438.371257
where:
bonds (distance) C4'-P energy: -90.266
bonds (distance) P-C4' energy: -87.235
flat angles C4'-P-C4' energy: -94.944
flat angles P-C4'-P energy: -62.613
tors. eta vs tors. theta energy: -103.314
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: 7, replica: 3
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -1196.067936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.067936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.925228 (E_RNA)
where:
Base-Base interactions energy: -801.804
where: short stacking energy: -346.750
Base-Backbone interact. energy: -1.320
local terms energy: -393.801999
where:
bonds (distance) C4'-P energy: -64.660
bonds (distance) P-C4' energy: -93.827
flat angles C4'-P-C4' energy: -91.282
flat angles P-C4'-P energy: -48.930
tors. eta vs tors. theta energy: -95.103
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: 8, replica: 5
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -1120.329696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.329696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.614339 (E_RNA)
where:
Base-Base interactions energy: -735.766
where: short stacking energy: -333.496
Base-Backbone interact. energy: -0.563
local terms energy: -385.285416
where:
bonds (distance) C4'-P energy: -81.736
bonds (distance) P-C4' energy: -72.193
flat angles C4'-P-C4' energy: -92.834
flat angles P-C4'-P energy: -48.791
tors. eta vs tors. theta energy: -89.732
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: 6
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -1086.291408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.291408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.986539 (E_RNA)
where:
Base-Base interactions energy: -730.911
where: short stacking energy: -311.337
Base-Backbone interact. energy: 7.136
local terms energy: -365.211668
where:
bonds (distance) C4'-P energy: -69.325
bonds (distance) P-C4' energy: -71.828
flat angles C4'-P-C4' energy: -79.361
flat angles P-C4'-P energy: -58.814
tors. eta vs tors. theta energy: -85.884
Dist. restrs. and SS energy: 2.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -1043.309779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.309779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.207705 (E_RNA)
where:
Base-Base interactions energy: -678.899
where: short stacking energy: -273.660
Base-Backbone interact. energy: -2.906
local terms energy: -362.403494
where:
bonds (distance) C4'-P energy: -75.870
bonds (distance) P-C4' energy: -71.292
flat angles C4'-P-C4' energy: -87.772
flat angles P-C4'-P energy: -47.284
tors. eta vs tors. theta energy: -80.185
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: 1, replica: 8
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1683.393371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.393371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.406408 (E_RNA)
where:
Base-Base interactions energy: -1143.615
where: short stacking energy: -515.256
Base-Backbone interact. energy: -1.044
local terms energy: -539.747840
where:
bonds (distance) C4'-P energy: -83.103
bonds (distance) P-C4' energy: -94.978
flat angles C4'-P-C4' energy: -111.797
flat angles P-C4'-P energy: -83.443
tors. eta vs tors. theta energy: -166.426
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: 2, replica: 1
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -1561.901009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.901009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.257688 (E_RNA)
where:
Base-Base interactions energy: -1046.723
where: short stacking energy: -455.195
Base-Backbone interact. energy: -1.970
local terms energy: -514.564287
where:
bonds (distance) C4'-P energy: -86.768
bonds (distance) P-C4' energy: -105.622
flat angles C4'-P-C4' energy: -101.912
flat angles P-C4'-P energy: -76.382
tors. eta vs tors. theta energy: -143.880
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: 3, replica: 9
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -1477.064413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.064413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.251345 (E_RNA)
where:
Base-Base interactions energy: -989.418
where: short stacking energy: -421.813
Base-Backbone interact. energy: 5.342
local terms energy: -494.175257
where:
bonds (distance) C4'-P energy: -98.947
bonds (distance) P-C4' energy: -92.872
flat angles C4'-P-C4' energy: -102.376
flat angles P-C4'-P energy: -73.970
tors. eta vs tors. theta energy: -126.010
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: 4
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -1347.786663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.786663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.972178 (E_RNA)
where:
Base-Base interactions energy: -890.325
where: short stacking energy: -421.034
Base-Backbone interact. energy: -1.203
local terms energy: -457.444311
where:
bonds (distance) C4'-P energy: -102.101
bonds (distance) P-C4' energy: -87.140
flat angles C4'-P-C4' energy: -92.425
flat angles P-C4'-P energy: -61.707
tors. eta vs tors. theta energy: -114.070
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -1372.922402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.922402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.826228 (E_RNA)
where:
Base-Base interactions energy: -912.417
where: short stacking energy: -396.479
Base-Backbone interact. energy: -0.878
local terms energy: -460.531408
where:
bonds (distance) C4'-P energy: -85.638
bonds (distance) P-C4' energy: -79.845
flat angles C4'-P-C4' energy: -94.661
flat angles P-C4'-P energy: -75.427
tors. eta vs tors. theta energy: -124.960
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: 6, replica: 7
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -1204.694985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.694985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.579690 (E_RNA)
where:
Base-Base interactions energy: -770.402
where: short stacking energy: -342.041
Base-Backbone interact. energy: -0.894
local terms energy: -435.283278
where:
bonds (distance) C4'-P energy: -89.695
bonds (distance) P-C4' energy: -85.977
flat angles C4'-P-C4' energy: -80.135
flat angles P-C4'-P energy: -75.023
tors. eta vs tors. theta energy: -104.452
Dist. restrs. and SS energy: 1.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -1221.639162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.639162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.856706 (E_RNA)
where:
Base-Base interactions energy: -788.405
where: short stacking energy: -326.421
Base-Backbone interact. energy: 4.146
local terms energy: -439.597890
where:
bonds (distance) C4'-P energy: -86.240
bonds (distance) P-C4' energy: -82.984
flat angles C4'-P-C4' energy: -103.779
flat angles P-C4'-P energy: -62.287
tors. eta vs tors. theta energy: -104.308
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: 8, replica: 5
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -1159.742198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.742198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.291326 (E_RNA)
where:
Base-Base interactions energy: -762.777
where: short stacking energy: -338.528
Base-Backbone interact. energy: -1.119
local terms energy: -397.395148
where:
bonds (distance) C4'-P energy: -73.785
bonds (distance) P-C4' energy: -86.995
flat angles C4'-P-C4' energy: -88.286
flat angles P-C4'-P energy: -56.427
tors. eta vs tors. theta energy: -91.903
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: 9, replica: 2
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -1104.117873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.117873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.912141 (E_RNA)
where:
Base-Base interactions energy: -731.512
where: short stacking energy: -329.516
Base-Backbone interact. energy: -1.083
local terms energy: -373.317505
where:
bonds (distance) C4'-P energy: -77.231
bonds (distance) P-C4' energy: -73.537
flat angles C4'-P-C4' energy: -83.765
flat angles P-C4'-P energy: -58.640
tors. eta vs tors. theta energy: -80.145
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: 6
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -1023.360778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.360778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.186736 (E_RNA)
where:
Base-Base interactions energy: -675.461
where: short stacking energy: -274.392
Base-Backbone interact. energy: -2.194
local terms energy: -346.532003
where:
bonds (distance) C4'-P energy: -77.746
bonds (distance) P-C4' energy: -79.134
flat angles C4'-P-C4' energy: -83.741
flat angles P-C4'-P energy: -42.984
tors. eta vs tors. theta energy: -62.926
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -1645.605584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.605584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.481088 (E_RNA)
where:
Base-Base interactions energy: -1107.822
where: short stacking energy: -485.354
Base-Backbone interact. energy: -0.780
local terms energy: -539.879014
where:
bonds (distance) C4'-P energy: -100.094
bonds (distance) P-C4' energy: -99.179
flat angles C4'-P-C4' energy: -111.147
flat angles P-C4'-P energy: -76.174
tors. eta vs tors. theta energy: -153.286
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: 2, replica: 1
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -1566.254034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1566.254034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.021681 (E_RNA)
where:
Base-Base interactions energy: -1074.523
where: short stacking energy: -473.469
Base-Backbone interact. energy: -0.510
local terms energy: -492.988555
where:
bonds (distance) C4'-P energy: -97.495
bonds (distance) P-C4' energy: -82.942
flat angles C4'-P-C4' energy: -98.406
flat angles P-C4'-P energy: -72.618
tors. eta vs tors. theta energy: -141.527
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: 3, replica: 9
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -1478.381874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.381874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1479.075527 (E_RNA)
where:
Base-Base interactions energy: -987.284
where: short stacking energy: -428.148
Base-Backbone interact. energy: -0.980
local terms energy: -490.811777
where:
bonds (distance) C4'-P energy: -84.665
bonds (distance) P-C4' energy: -105.590
flat angles C4'-P-C4' energy: -96.890
flat angles P-C4'-P energy: -78.113
tors. eta vs tors. theta energy: -125.554
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: 10
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -1395.073455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.073455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.676474 (E_RNA)
where:
Base-Base interactions energy: -939.303
where: short stacking energy: -410.020
Base-Backbone interact. energy: -1.149
local terms energy: -455.225000
where:
bonds (distance) C4'-P energy: -81.785
bonds (distance) P-C4' energy: -84.450
flat angles C4'-P-C4' energy: -105.413
flat angles P-C4'-P energy: -66.934
tors. eta vs tors. theta energy: -116.643
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: 4
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -1335.272319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.272319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.888982 (E_RNA)
where:
Base-Base interactions energy: -903.393
where: short stacking energy: -387.290
Base-Backbone interact. energy: -1.355
local terms energy: -432.140915
where:
bonds (distance) C4'-P energy: -74.534
bonds (distance) P-C4' energy: -85.726
flat angles C4'-P-C4' energy: -101.541
flat angles P-C4'-P energy: -66.473
tors. eta vs tors. theta energy: -103.868
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: 6, replica: 3
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -1260.569039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.569039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.847027 (E_RNA)
where:
Base-Base interactions energy: -833.088
where: short stacking energy: -374.257
Base-Backbone interact. energy: 0.165
local terms energy: -428.923135
where:
bonds (distance) C4'-P energy: -67.922
bonds (distance) P-C4' energy: -86.959
flat angles C4'-P-C4' energy: -97.056
flat angles P-C4'-P energy: -60.401
tors. eta vs tors. theta energy: -116.585
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: 7, replica: 7
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -1234.822782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.822782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.497516 (E_RNA)
where:
Base-Base interactions energy: -811.129
where: short stacking energy: -333.815
Base-Backbone interact. energy: 0.715
local terms energy: -425.083148
where:
bonds (distance) C4'-P energy: -81.440
bonds (distance) P-C4' energy: -92.915
flat angles C4'-P-C4' energy: -104.775
flat angles P-C4'-P energy: -62.052
tors. eta vs tors. theta energy: -83.901
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: 8, replica: 5
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -1158.553871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.553871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.066285 (E_RNA)
where:
Base-Base interactions energy: -738.705
where: short stacking energy: -334.136
Base-Backbone interact. energy: -0.908
local terms energy: -420.453694
where:
bonds (distance) C4'-P energy: -78.532
bonds (distance) P-C4' energy: -87.901
flat angles C4'-P-C4' energy: -103.418
flat angles P-C4'-P energy: -58.396
tors. eta vs tors. theta energy: -92.207
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: 2
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -1085.702314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.702314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.120395 (E_RNA)
where:
Base-Base interactions energy: -736.324
where: short stacking energy: -304.599
Base-Backbone interact. energy: 1.576
local terms energy: -352.371898
where:
bonds (distance) C4'-P energy: -69.488
bonds (distance) P-C4' energy: -76.628
flat angles C4'-P-C4' energy: -71.700
flat angles P-C4'-P energy: -53.123
tors. eta vs tors. theta energy: -81.432
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: 10, replica: 6
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -1006.851512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.851512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.140444 (E_RNA)
where:
Base-Base interactions energy: -647.665
where: short stacking energy: -271.164
Base-Backbone interact. energy: -2.242
local terms energy: -361.233647
where:
bonds (distance) C4'-P energy: -89.234
bonds (distance) P-C4' energy: -83.793
flat angles C4'-P-C4' energy: -84.685
flat angles P-C4'-P energy: -36.057
tors. eta vs tors. theta energy: -67.464
Dist. restrs. and SS energy: 4.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -1669.223868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.223868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.619341 (E_RNA)
where:
Base-Base interactions energy: -1123.874
where: short stacking energy: -498.412
Base-Backbone interact. energy: 1.310
local terms energy: -548.055640
where:
bonds (distance) C4'-P energy: -100.568
bonds (distance) P-C4' energy: -100.640
flat angles C4'-P-C4' energy: -113.805
flat angles P-C4'-P energy: -75.961
tors. eta vs tors. theta energy: -157.081
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: 2, replica: 1
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -1560.994546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1560.994546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.327281 (E_RNA)
where:
Base-Base interactions energy: -1034.214
where: short stacking energy: -462.423
Base-Backbone interact. energy: 0.397
local terms energy: -528.510130
where:
bonds (distance) C4'-P energy: -104.408
bonds (distance) P-C4' energy: -92.325
flat angles C4'-P-C4' energy: -110.423
flat angles P-C4'-P energy: -77.102
tors. eta vs tors. theta energy: -144.253
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: 3, replica: 9
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -1473.529458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1473.529458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1474.353948 (E_RNA)
where:
Base-Base interactions energy: -997.551
where: short stacking energy: -438.970
Base-Backbone interact. energy: -1.898
local terms energy: -474.905091
where:
bonds (distance) C4'-P energy: -80.866
bonds (distance) P-C4' energy: -92.525
flat angles C4'-P-C4' energy: -100.789
flat angles P-C4'-P energy: -67.091
tors. eta vs tors. theta energy: -133.634
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: 4, replica: 10
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -1363.777996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.777996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.273705 (E_RNA)
where:
Base-Base interactions energy: -902.062
where: short stacking energy: -415.329
Base-Backbone interact. energy: -1.876
local terms energy: -461.335635
where:
bonds (distance) C4'-P energy: -91.865
bonds (distance) P-C4' energy: -98.099
flat angles C4'-P-C4' energy: -102.045
flat angles P-C4'-P energy: -55.126
tors. eta vs tors. theta energy: -114.200
Dist. restrs. and SS energy: 1.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -1292.926041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.926041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.417924 (E_RNA)
where:
Base-Base interactions energy: -867.005
where: short stacking energy: -385.762
Base-Backbone interact. energy: -1.775
local terms energy: -424.637338
where:
bonds (distance) C4'-P energy: -74.256
bonds (distance) P-C4' energy: -79.891
flat angles C4'-P-C4' energy: -105.061
flat angles P-C4'-P energy: -64.344
tors. eta vs tors. theta energy: -101.086
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: 6, replica: 3
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -1220.442930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.442930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.353396 (E_RNA)
where:
Base-Base interactions energy: -825.323
where: short stacking energy: -348.656
Base-Backbone interact. energy: -0.007
local terms energy: -396.023496
where:
bonds (distance) C4'-P energy: -78.726
bonds (distance) P-C4' energy: -80.791
flat angles C4'-P-C4' energy: -90.646
flat angles P-C4'-P energy: -52.935
tors. eta vs tors. theta energy: -92.926
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: 60
Temperature: 1.200000
Total energy: -1245.357518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.357518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.394837 (E_RNA)
where:
Base-Base interactions energy: -826.889
where: short stacking energy: -364.691
Base-Backbone interact. energy: 4.517
local terms energy: -424.022726
where:
bonds (distance) C4'-P energy: -80.369
bonds (distance) P-C4' energy: -95.655
flat angles C4'-P-C4' energy: -98.978
flat angles P-C4'-P energy: -58.678
tors. eta vs tors. theta energy: -90.343
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: 8, replica: 5
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -1126.394384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.394384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.041196 (E_RNA)
where:
Base-Base interactions energy: -738.267
where: short stacking energy: -343.955
Base-Backbone interact. energy: -1.481
local terms energy: -388.293135
where:
bonds (distance) C4'-P energy: -72.978
bonds (distance) P-C4' energy: -80.526
flat angles C4'-P-C4' energy: -91.842
flat angles P-C4'-P energy: -52.406
tors. eta vs tors. theta energy: -90.541
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: 2
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -1105.366816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.366816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.247132 (E_RNA)
where:
Base-Base interactions energy: -714.887
where: short stacking energy: -304.272
Base-Backbone interact. energy: 0.515
local terms energy: -396.875512
where:
bonds (distance) C4'-P energy: -95.969
bonds (distance) P-C4' energy: -70.941
flat angles C4'-P-C4' energy: -87.999
flat angles P-C4'-P energy: -61.657
tors. eta vs tors. theta energy: -80.310
Dist. restrs. and SS energy: 5.880 (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: 60
Temperature: 1.350000
Total energy: -973.632944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.632944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.799161 (E_RNA)
where:
Base-Base interactions energy: -636.288
where: short stacking energy: -304.343
Base-Backbone interact. energy: -0.373
local terms energy: -345.137441
where:
bonds (distance) C4'-P energy: -84.191
bonds (distance) P-C4' energy: -77.839
flat angles C4'-P-C4' energy: -77.400
flat angles P-C4'-P energy: -35.599
tors. eta vs tors. theta energy: -70.108
Dist. restrs. and SS energy: 8.166 (S_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: 61
Temperature: 0.900000
Total energy: -1698.377989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.377989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.783087 (E_RNA)
where:
Base-Base interactions energy: -1145.422
where: short stacking energy: -517.925
Base-Backbone interact. energy: -1.042
local terms energy: -552.318569
where:
bonds (distance) C4'-P energy: -95.920
bonds (distance) P-C4' energy: -98.708
flat angles C4'-P-C4' energy: -115.904
flat angles P-C4'-P energy: -78.107
tors. eta vs tors. theta energy: -163.680
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -1560.684439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1560.684439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1561.702330 (E_RNA)
where:
Base-Base interactions energy: -1042.466
where: short stacking energy: -473.283
Base-Backbone interact. energy: -0.855
local terms energy: -518.380584
where:
bonds (distance) C4'-P energy: -91.357
bonds (distance) P-C4' energy: -106.537
flat angles C4'-P-C4' energy: -118.933
flat angles P-C4'-P energy: -60.005
tors. eta vs tors. theta energy: -141.549
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -1476.802630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1476.802630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.437208 (E_RNA)
where:
Base-Base interactions energy: -986.992
where: short stacking energy: -443.784
Base-Backbone interact. energy: -1.599
local terms energy: -489.846322
where:
bonds (distance) C4'-P energy: -95.574
bonds (distance) P-C4' energy: -93.096
flat angles C4'-P-C4' energy: -111.500
flat angles P-C4'-P energy: -62.673
tors. eta vs tors. theta energy: -127.004
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: 4, replica: 10
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -1418.672159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.672159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.543525 (E_RNA)
where:
Base-Base interactions energy: -945.081
where: short stacking energy: -419.149
Base-Backbone interact. energy: -0.358
local terms energy: -474.104990
where:
bonds (distance) C4'-P energy: -86.379
bonds (distance) P-C4' energy: -98.120
flat angles C4'-P-C4' energy: -91.922
flat angles P-C4'-P energy: -68.112
tors. eta vs tors. theta energy: -129.571
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -1328.216641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.216641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.723839 (E_RNA)
where:
Base-Base interactions energy: -869.920
where: short stacking energy: -394.308
Base-Backbone interact. energy: -1.281
local terms energy: -457.523414
where:
bonds (distance) C4'-P energy: -78.987
bonds (distance) P-C4' energy: -75.296
flat angles C4'-P-C4' energy: -105.534
flat angles P-C4'-P energy: -74.138
tors. eta vs tors. theta energy: -123.568
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: 6, replica: 3
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -1250.349739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.349739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.187025 (E_RNA)
where:
Base-Base interactions energy: -844.380
where: short stacking energy: -369.587
Base-Backbone interact. energy: 0.454
local terms energy: -407.261008
where:
bonds (distance) C4'-P energy: -75.364
bonds (distance) P-C4' energy: -83.824
flat angles C4'-P-C4' energy: -91.488
flat angles P-C4'-P energy: -56.328
tors. eta vs tors. theta energy: -100.258
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -1223.817356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.817356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.826592 (E_RNA)
where:
Base-Base interactions energy: -808.181
where: short stacking energy: -349.574
Base-Backbone interact. energy: 0.461
local terms energy: -417.106282
where:
bonds (distance) C4'-P energy: -71.882
bonds (distance) P-C4' energy: -82.002
flat angles C4'-P-C4' energy: -103.419
flat angles P-C4'-P energy: -60.943
tors. eta vs tors. theta energy: -98.859
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: 8, replica: 5
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -1143.314578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.314578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.532859 (E_RNA)
where:
Base-Base interactions energy: -741.384
where: short stacking energy: -320.055
Base-Backbone interact. energy: 0.168
local terms energy: -403.316807
where:
bonds (distance) C4'-P energy: -87.533
bonds (distance) P-C4' energy: -87.632
flat angles C4'-P-C4' energy: -85.075
flat angles P-C4'-P energy: -54.748
tors. eta vs tors. theta energy: -88.330
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: 9, replica: 2
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -1099.711756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.711756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.812652 (E_RNA)
where:
Base-Base interactions energy: -711.441
where: short stacking energy: -306.202
Base-Backbone interact. energy: -1.973
local terms energy: -388.399341
where:
bonds (distance) C4'-P energy: -80.928
bonds (distance) P-C4' energy: -86.039
flat angles C4'-P-C4' energy: -85.775
flat angles P-C4'-P energy: -52.148
tors. eta vs tors. theta energy: -83.510
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -1025.323191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.323191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.581636 (E_RNA)
where:
Base-Base interactions energy: -673.316
where: short stacking energy: -309.515
Base-Backbone interact. energy: 2.543
local terms energy: -356.808754
where:
bonds (distance) C4'-P energy: -74.586
bonds (distance) P-C4' energy: -56.275
flat angles C4'-P-C4' energy: -91.109
flat angles P-C4'-P energy: -45.932
tors. eta vs tors. theta energy: -88.907
Dist. restrs. and SS energy: 2.258 (S_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: 62
Temperature: 0.900000
Total energy: -1693.671734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.671734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1694.114278 (E_RNA)
where:
Base-Base interactions energy: -1143.784
where: short stacking energy: -502.860
Base-Backbone interact. energy: -1.215
local terms energy: -549.115434
where:
bonds (distance) C4'-P energy: -96.168
bonds (distance) P-C4' energy: -92.610
flat angles C4'-P-C4' energy: -121.250
flat angles P-C4'-P energy: -77.918
tors. eta vs tors. theta energy: -161.169
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: 2, replica: 1
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -1579.776720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.776720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.922778 (E_RNA)
where:
Base-Base interactions energy: -1059.636
where: short stacking energy: -491.324
Base-Backbone interact. energy: -1.796
local terms energy: -519.490713
where:
bonds (distance) C4'-P energy: -83.129
bonds (distance) P-C4' energy: -96.217
flat angles C4'-P-C4' energy: -113.256
flat angles P-C4'-P energy: -75.101
tors. eta vs tors. theta energy: -151.788
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: 3, replica: 9
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -1447.275914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.275914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.994534 (E_RNA)
where:
Base-Base interactions energy: -961.678
where: short stacking energy: -420.487
Base-Backbone interact. energy: 0.176
local terms energy: -486.492285
where:
bonds (distance) C4'-P energy: -92.213
bonds (distance) P-C4' energy: -94.941
flat angles C4'-P-C4' energy: -111.315
flat angles P-C4'-P energy: -57.544
tors. eta vs tors. theta energy: -130.478
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -1396.112481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.112481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.207437 (E_RNA)
where:
Base-Base interactions energy: -914.939
where: short stacking energy: -418.762
Base-Backbone interact. energy: -0.204
local terms energy: -482.064556
where:
bonds (distance) C4'-P energy: -99.059
bonds (distance) P-C4' energy: -94.033
flat angles C4'-P-C4' energy: -103.092
flat angles P-C4'-P energy: -62.599
tors. eta vs tors. theta energy: -123.282
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: 4
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -1336.660562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.660562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.009305 (E_RNA)
where:
Base-Base interactions energy: -874.584
where: short stacking energy: -415.847
Base-Backbone interact. energy: -0.621
local terms energy: -462.804191
where:
bonds (distance) C4'-P energy: -72.975
bonds (distance) P-C4' energy: -86.549
flat angles C4'-P-C4' energy: -102.668
flat angles P-C4'-P energy: -74.092
tors. eta vs tors. theta energy: -126.520
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: 6, replica: 3
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -1230.680567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.680567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.276029 (E_RNA)
where:
Base-Base interactions energy: -816.819
where: short stacking energy: -348.795
Base-Backbone interact. energy: 4.560
local terms energy: -420.017418
where:
bonds (distance) C4'-P energy: -74.611
bonds (distance) P-C4' energy: -92.243
flat angles C4'-P-C4' energy: -91.799
flat angles P-C4'-P energy: -68.704
tors. eta vs tors. theta energy: -92.660
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: 7, replica: 5
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -1180.301155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.301155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.606356 (E_RNA)
where:
Base-Base interactions energy: -760.171
where: short stacking energy: -341.546
Base-Backbone interact. energy: -1.275
local terms energy: -420.160305
where:
bonds (distance) C4'-P energy: -81.707
bonds (distance) P-C4' energy: -92.957
flat angles C4'-P-C4' energy: -83.246
flat angles P-C4'-P energy: -63.114
tors. eta vs tors. theta energy: -99.137
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: 8, replica: 7
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -1184.741607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.741607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.611506 (E_RNA)
where:
Base-Base interactions energy: -779.193
where: short stacking energy: -319.689
Base-Backbone interact. energy: -0.163
local terms energy: -407.255342
where:
bonds (distance) C4'-P energy: -85.596
bonds (distance) P-C4' energy: -87.836
flat angles C4'-P-C4' energy: -85.069
flat angles P-C4'-P energy: -58.364
tors. eta vs tors. theta energy: -90.390
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: 9, replica: 2
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -1105.171557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.171557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.884857 (E_RNA)
where:
Base-Base interactions energy: -722.686
where: short stacking energy: -305.837
Base-Backbone interact. energy: 1.153
local terms energy: -384.352148
where:
bonds (distance) C4'-P energy: -76.702
bonds (distance) P-C4' energy: -84.738
flat angles C4'-P-C4' energy: -92.117
flat angles P-C4'-P energy: -46.120
tors. eta vs tors. theta energy: -84.675
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: 10, replica: 6
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -1067.776565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.776565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.048085 (E_RNA)
where:
Base-Base interactions energy: -686.799
where: short stacking energy: -296.396
Base-Backbone interact. energy: -1.505
local terms energy: -380.744249
where:
bonds (distance) C4'-P energy: -86.082
bonds (distance) P-C4' energy: -73.952
flat angles C4'-P-C4' energy: -83.143
flat angles P-C4'-P energy: -57.939
tors. eta vs tors. theta energy: -79.628
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: 1, replica: 8
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1665.297329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.297329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.296406 (E_RNA)
where:
Base-Base interactions energy: -1139.892
where: short stacking energy: -518.497
Base-Backbone interact. energy: 0.112
local terms energy: -526.517113
where:
bonds (distance) C4'-P energy: -93.559
bonds (distance) P-C4' energy: -97.043
flat angles C4'-P-C4' energy: -110.674
flat angles P-C4'-P energy: -65.883
tors. eta vs tors. theta energy: -159.359
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -1582.086468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.086468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.363634 (E_RNA)
where:
Base-Base interactions energy: -1067.219
where: short stacking energy: -493.653
Base-Backbone interact. energy: -2.464
local terms energy: -513.680686
where:
bonds (distance) C4'-P energy: -92.678
bonds (distance) P-C4' energy: -95.417
flat angles C4'-P-C4' energy: -102.551
flat angles P-C4'-P energy: -84.007
tors. eta vs tors. theta energy: -139.028
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: 3, replica: 9
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -1478.122808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.122808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1479.461956 (E_RNA)
where:
Base-Base interactions energy: -982.916
where: short stacking energy: -427.049
Base-Backbone interact. energy: 0.238
local terms energy: -496.783627
where:
bonds (distance) C4'-P energy: -91.896
bonds (distance) P-C4' energy: -97.239
flat angles C4'-P-C4' energy: -102.796
flat angles P-C4'-P energy: -70.814
tors. eta vs tors. theta energy: -134.039
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -1371.257123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.257123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.195046 (E_RNA)
where:
Base-Base interactions energy: -896.901
where: short stacking energy: -412.923
Base-Backbone interact. energy: -1.487
local terms energy: -473.807077
where:
bonds (distance) C4'-P energy: -90.204
bonds (distance) P-C4' energy: -93.114
flat angles C4'-P-C4' energy: -101.339
flat angles P-C4'-P energy: -69.888
tors. eta vs tors. theta energy: -119.262
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: 4
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -1359.341702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.341702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.852696 (E_RNA)
where:
Base-Base interactions energy: -894.511
where: short stacking energy: -401.083
Base-Backbone interact. energy: -1.980
local terms energy: -464.361265
where:
bonds (distance) C4'-P energy: -92.665
bonds (distance) P-C4' energy: -81.148
flat angles C4'-P-C4' energy: -99.827
flat angles P-C4'-P energy: -61.851
tors. eta vs tors. theta energy: -128.870
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: 3
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -1248.496108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.496108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.104550 (E_RNA)
where:
Base-Base interactions energy: -836.347
where: short stacking energy: -369.442
Base-Backbone interact. energy: 0.614
local terms energy: -413.370804
where:
bonds (distance) C4'-P energy: -92.574
bonds (distance) P-C4' energy: -77.676
flat angles C4'-P-C4' energy: -86.131
flat angles P-C4'-P energy: -65.438
tors. eta vs tors. theta energy: -91.551
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: 5
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -1209.454455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.454455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.396478 (E_RNA)
where:
Base-Base interactions energy: -777.258
where: short stacking energy: -342.811
Base-Backbone interact. energy: -2.257
local terms energy: -430.882084
where:
bonds (distance) C4'-P energy: -88.167
bonds (distance) P-C4' energy: -86.524
flat angles C4'-P-C4' energy: -91.541
flat angles P-C4'-P energy: -59.809
tors. eta vs tors. theta energy: -104.841
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: 8, replica: 7
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -1215.266633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.266633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.096588 (E_RNA)
where:
Base-Base interactions energy: -796.963
where: short stacking energy: -333.999
Base-Backbone interact. energy: 3.996
local terms energy: -424.129538
where:
bonds (distance) C4'-P energy: -81.386
bonds (distance) P-C4' energy: -86.163
flat angles C4'-P-C4' energy: -95.117
flat angles P-C4'-P energy: -69.097
tors. eta vs tors. theta energy: -92.366
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -1138.831279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.831279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.091766 (E_RNA)
where:
Base-Base interactions energy: -727.519
where: short stacking energy: -313.393
Base-Backbone interact. energy: -3.114
local terms energy: -410.458462
where:
bonds (distance) C4'-P energy: -100.496
bonds (distance) P-C4' energy: -80.154
flat angles C4'-P-C4' energy: -93.407
flat angles P-C4'-P energy: -47.680
tors. eta vs tors. theta energy: -88.721
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: 10, replica: 6
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -1041.689508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.689508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.780503 (E_RNA)
where:
Base-Base interactions energy: -702.412
where: short stacking energy: -310.279
Base-Backbone interact. energy: -1.983
local terms energy: -339.385381
where:
bonds (distance) C4'-P energy: -65.286
bonds (distance) P-C4' energy: -76.478
flat angles C4'-P-C4' energy: -75.288
flat angles P-C4'-P energy: -50.194
tors. eta vs tors. theta energy: -72.140
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: 1, replica: 8
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -1675.854539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.854539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.872840 (E_RNA)
where:
Base-Base interactions energy: -1148.533
where: short stacking energy: -528.007
Base-Backbone interact. energy: -1.072
local terms energy: -527.267695
where:
bonds (distance) C4'-P energy: -87.710
bonds (distance) P-C4' energy: -93.859
flat angles C4'-P-C4' energy: -109.953
flat angles P-C4'-P energy: -71.295
tors. eta vs tors. theta energy: -164.451
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: 2, replica: 1
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -1568.738676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.738676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.972131 (E_RNA)
where:
Base-Base interactions energy: -1043.271
where: short stacking energy: -460.860
Base-Backbone interact. energy: 0.714
local terms energy: -527.415537
where:
bonds (distance) C4'-P energy: -94.852
bonds (distance) P-C4' energy: -100.123
flat angles C4'-P-C4' energy: -114.440
flat angles P-C4'-P energy: -72.991
tors. eta vs tors. theta energy: -145.010
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: 3, replica: 9
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -1521.314340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1521.314340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1522.225666 (E_RNA)
where:
Base-Base interactions energy: -1013.695
where: short stacking energy: -435.890
Base-Backbone interact. energy: 2.005
local terms energy: -510.535463
where:
bonds (distance) C4'-P energy: -99.963
bonds (distance) P-C4' energy: -90.267
flat angles C4'-P-C4' energy: -111.814
flat angles P-C4'-P energy: -73.300
tors. eta vs tors. theta energy: -135.192
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: 64
Temperature: 1.050000
Total energy: -1342.960169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.960169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.150442 (E_RNA)
where:
Base-Base interactions energy: -881.678
where: short stacking energy: -377.248
Base-Backbone interact. energy: -0.940
local terms energy: -461.532791
where:
bonds (distance) C4'-P energy: -82.087
bonds (distance) P-C4' energy: -101.536
flat angles C4'-P-C4' energy: -95.693
flat angles P-C4'-P energy: -72.921
tors. eta vs tors. theta energy: -109.297
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: 5, replica: 4
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -1333.124899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.124899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.910435 (E_RNA)
where:
Base-Base interactions energy: -872.659
where: short stacking energy: -390.242
Base-Backbone interact. energy: -1.610
local terms energy: -459.641504
where:
bonds (distance) C4'-P energy: -82.186
bonds (distance) P-C4' energy: -88.791
flat angles C4'-P-C4' energy: -106.249
flat angles P-C4'-P energy: -59.838
tors. eta vs tors. theta energy: -122.578
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -1243.004779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.004779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.779876 (E_RNA)
where:
Base-Base interactions energy: -836.721
where: short stacking energy: -376.676
Base-Backbone interact. energy: 1.016
local terms energy: -408.075629
where:
bonds (distance) C4'-P energy: -76.428
bonds (distance) P-C4' energy: -88.149
flat angles C4'-P-C4' energy: -84.252
flat angles P-C4'-P energy: -56.294
tors. eta vs tors. theta energy: -102.953
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: 7, replica: 7
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -1249.164386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.164386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.358472 (E_RNA)
where:
Base-Base interactions energy: -815.223
where: short stacking energy: -335.463
Base-Backbone interact. energy: 2.864
local terms energy: -437.998929
where:
bonds (distance) C4'-P energy: -90.223
bonds (distance) P-C4' energy: -80.636
flat angles C4'-P-C4' energy: -106.203
flat angles P-C4'-P energy: -72.750
tors. eta vs tors. theta energy: -88.187
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: 8, replica: 5
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -1131.678741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.678741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.771608 (E_RNA)
where:
Base-Base interactions energy: -751.940
where: short stacking energy: -343.264
Base-Backbone interact. energy: -1.880
local terms energy: -378.952186
where:
bonds (distance) C4'-P energy: -63.052
bonds (distance) P-C4' energy: -76.861
flat angles C4'-P-C4' energy: -88.608
flat angles P-C4'-P energy: -69.062
tors. eta vs tors. theta energy: -81.369
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: 9, replica: 2
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -1135.949801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.949801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.555092 (E_RNA)
where:
Base-Base interactions energy: -750.416
where: short stacking energy: -334.983
Base-Backbone interact. energy: -0.877
local terms energy: -386.262350
where:
bonds (distance) C4'-P energy: -87.238
bonds (distance) P-C4' energy: -83.525
flat angles C4'-P-C4' energy: -75.056
flat angles P-C4'-P energy: -48.915
tors. eta vs tors. theta energy: -91.528
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: 10, replica: 6
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -1022.026084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.026084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.684635 (E_RNA)
where:
Base-Base interactions energy: -674.759
where: short stacking energy: -297.223
Base-Backbone interact. energy: -1.031
local terms energy: -346.894304
where:
bonds (distance) C4'-P energy: -87.790
bonds (distance) P-C4' energy: -63.370
flat angles C4'-P-C4' energy: -79.769
flat angles P-C4'-P energy: -49.937
tors. eta vs tors. theta energy: -66.028
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: 1, replica: 8
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1685.757144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.757144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.570575 (E_RNA)
where:
Base-Base interactions energy: -1137.116
where: short stacking energy: -526.211
Base-Backbone interact. energy: -0.986
local terms energy: -548.468424
where:
bonds (distance) C4'-P energy: -85.915
bonds (distance) P-C4' energy: -98.333
flat angles C4'-P-C4' energy: -123.945
flat angles P-C4'-P energy: -77.252
tors. eta vs tors. theta energy: -163.023
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: 65
Temperature: 0.950000
Total energy: -1567.122753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.122753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.710075 (E_RNA)
where:
Base-Base interactions energy: -1058.397
where: short stacking energy: -490.492
Base-Backbone interact. energy: -2.690
local terms energy: -506.622949
where:
bonds (distance) C4'-P energy: -87.437
bonds (distance) P-C4' energy: -100.131
flat angles C4'-P-C4' energy: -106.825
flat angles P-C4'-P energy: -64.238
tors. eta vs tors. theta energy: -147.992
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -1471.826339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.826339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.876303 (E_RNA)
where:
Base-Base interactions energy: -1005.517
where: short stacking energy: -441.088
Base-Backbone interact. energy: 1.575
local terms energy: -468.935169
where:
bonds (distance) C4'-P energy: -89.257
bonds (distance) P-C4' energy: -94.701
flat angles C4'-P-C4' energy: -104.753
flat angles P-C4'-P energy: -55.558
tors. eta vs tors. theta energy: -124.666
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: 4, replica: 4
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -1376.943544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.943544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.789076 (E_RNA)
where:
Base-Base interactions energy: -939.010
where: short stacking energy: -458.537
Base-Backbone interact. energy: -0.519
local terms energy: -438.260384
where:
bonds (distance) C4'-P energy: -67.529
bonds (distance) P-C4' energy: -84.827
flat angles C4'-P-C4' energy: -113.709
flat angles P-C4'-P energy: -45.936
tors. eta vs tors. theta energy: -126.260
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: 5, replica: 10
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -1331.590625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.590625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.604800 (E_RNA)
where:
Base-Base interactions energy: -870.718
where: short stacking energy: -369.223
Base-Backbone interact. energy: -0.823
local terms energy: -461.064392
where:
bonds (distance) C4'-P energy: -81.276
bonds (distance) P-C4' energy: -89.503
flat angles C4'-P-C4' energy: -112.797
flat angles P-C4'-P energy: -63.653
tors. eta vs tors. theta energy: -113.836
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -1311.276591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.276591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.990657 (E_RNA)
where:
Base-Base interactions energy: -885.700
where: short stacking energy: -381.310
Base-Backbone interact. energy: 0.285
local terms energy: -426.575730
where:
bonds (distance) C4'-P energy: -78.387
bonds (distance) P-C4' energy: -74.549
flat angles C4'-P-C4' energy: -88.006
flat angles P-C4'-P energy: -70.260
tors. eta vs tors. theta energy: -115.374
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -1177.743314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.743314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.637901 (E_RNA)
where:
Base-Base interactions energy: -794.204
where: short stacking energy: -359.493
Base-Backbone interact. energy: -2.636
local terms energy: -381.797994
where:
bonds (distance) C4'-P energy: -66.965
bonds (distance) P-C4' energy: -84.074
flat angles C4'-P-C4' energy: -86.236
flat angles P-C4'-P energy: -46.767
tors. eta vs tors. theta energy: -97.756
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: 5
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -1099.873064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.873064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.048801 (E_RNA)
where:
Base-Base interactions energy: -731.510
where: short stacking energy: -295.256
Base-Backbone interact. energy: -1.746
local terms energy: -367.792780
where:
bonds (distance) C4'-P energy: -78.420
bonds (distance) P-C4' energy: -68.031
flat angles C4'-P-C4' energy: -88.091
flat angles P-C4'-P energy: -52.036
tors. eta vs tors. theta energy: -81.215
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -1122.360047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.360047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.062038 (E_RNA)
where:
Base-Base interactions energy: -750.773
where: short stacking energy: -307.676
Base-Backbone interact. energy: 1.005
local terms energy: -373.294236
where:
bonds (distance) C4'-P energy: -77.078
bonds (distance) P-C4' energy: -73.349
flat angles C4'-P-C4' energy: -90.864
flat angles P-C4'-P energy: -53.491
tors. eta vs tors. theta energy: -78.514
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: 10, replica: 6
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -1045.329801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.329801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.496917 (E_RNA)
where:
Base-Base interactions energy: -672.621
where: short stacking energy: -269.044
Base-Backbone interact. energy: -0.366
local terms energy: -373.509086
where:
bonds (distance) C4'-P energy: -80.761
bonds (distance) P-C4' energy: -88.069
flat angles C4'-P-C4' energy: -81.815
flat angles P-C4'-P energy: -65.825
tors. eta vs tors. theta energy: -57.039
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: 1, replica: 8
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -1692.852983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.852983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.272263 (E_RNA)
where:
Base-Base interactions energy: -1135.259
where: short stacking energy: -507.093
Base-Backbone interact. energy: -2.322
local terms energy: -555.691028
where:
bonds (distance) C4'-P energy: -103.281
bonds (distance) P-C4' energy: -88.981
flat angles C4'-P-C4' energy: -118.378
flat angles P-C4'-P energy: -81.275
tors. eta vs tors. theta energy: -163.776
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -1600.528881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.528881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.845478 (E_RNA)
where:
Base-Base interactions energy: -1070.431
where: short stacking energy: -477.448
Base-Backbone interact. energy: -1.228
local terms energy: -530.186616
where:
bonds (distance) C4'-P energy: -100.536
bonds (distance) P-C4' energy: -96.478
flat angles C4'-P-C4' energy: -107.759
flat angles P-C4'-P energy: -73.672
tors. eta vs tors. theta energy: -151.742
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: 3, replica: 9
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -1467.018043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.018043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1468.875260 (E_RNA)
where:
Base-Base interactions energy: -977.459
where: short stacking energy: -435.445
Base-Backbone interact. energy: -0.948
local terms energy: -490.467731
where:
bonds (distance) C4'-P energy: -96.567
bonds (distance) P-C4' energy: -99.428
flat angles C4'-P-C4' energy: -111.192
flat angles P-C4'-P energy: -57.207
tors. eta vs tors. theta energy: -126.073
Dist. restrs. and SS energy: 1.857 (S_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: -1431.046777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.046777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.352072 (E_RNA)
where:
Base-Base interactions energy: -971.533
where: short stacking energy: -429.566
Base-Backbone interact. energy: -0.538
local terms energy: -460.280450
where:
bonds (distance) C4'-P energy: -88.447
bonds (distance) P-C4' energy: -83.588
flat angles C4'-P-C4' energy: -96.331
flat angles P-C4'-P energy: -60.221
tors. eta vs tors. theta energy: -131.693
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -1392.388499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.388499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.974476 (E_RNA)
where:
Base-Base interactions energy: -934.277
where: short stacking energy: -418.449
Base-Backbone interact. energy: -1.090
local terms energy: -457.607230
where:
bonds (distance) C4'-P energy: -86.490
bonds (distance) P-C4' energy: -80.477
flat angles C4'-P-C4' energy: -93.135
flat angles P-C4'-P energy: -64.822
tors. eta vs tors. theta energy: -132.683
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -1292.726668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.726668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.317448 (E_RNA)
where:
Base-Base interactions energy: -859.655
where: short stacking energy: -375.993
Base-Backbone interact. energy: 2.001
local terms energy: -436.663727
where:
bonds (distance) C4'-P energy: -88.450
bonds (distance) P-C4' energy: -80.464
flat angles C4'-P-C4' energy: -96.089
flat angles P-C4'-P energy: -59.136
tors. eta vs tors. theta energy: -112.524
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -1169.265739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.265739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.914290 (E_RNA)
where:
Base-Base interactions energy: -772.893
where: short stacking energy: -332.989
Base-Backbone interact. energy: -1.844
local terms energy: -396.176764
where:
bonds (distance) C4'-P energy: -72.754
bonds (distance) P-C4' energy: -71.883
flat angles C4'-P-C4' energy: -98.694
flat angles P-C4'-P energy: -60.510
tors. eta vs tors. theta energy: -92.337
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: 8, replica: 3
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -1113.085208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.085208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.234775 (E_RNA)
where:
Base-Base interactions energy: -730.301
where: short stacking energy: -314.910
Base-Backbone interact. energy: -3.029
local terms energy: -380.905071
where:
bonds (distance) C4'-P energy: -83.416
bonds (distance) P-C4' energy: -92.247
flat angles C4'-P-C4' energy: -88.667
flat angles P-C4'-P energy: -39.372
tors. eta vs tors. theta energy: -77.202
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: 9, replica: 2
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -1127.401803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.401803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.540924 (E_RNA)
where:
Base-Base interactions energy: -760.761
where: short stacking energy: -322.004
Base-Backbone interact. energy: -1.501
local terms energy: -366.278649
where:
bonds (distance) C4'-P energy: -81.034
bonds (distance) P-C4' energy: -70.813
flat angles C4'-P-C4' energy: -74.214
flat angles P-C4'-P energy: -46.701
tors. eta vs tors. theta energy: -93.518
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: 6
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -1079.158831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.158831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.885638 (E_RNA)
where:
Base-Base interactions energy: -729.619
where: short stacking energy: -313.788
Base-Backbone interact. energy: 3.503
local terms energy: -354.769905
where:
bonds (distance) C4'-P energy: -69.758
bonds (distance) P-C4' energy: -81.678
flat angles C4'-P-C4' energy: -79.628
flat angles P-C4'-P energy: -37.283
tors. eta vs tors. theta energy: -86.423
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: 67
Temperature: 0.900000
Total energy: -1684.845161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.845161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.299003 (E_RNA)
where:
Base-Base interactions energy: -1170.688
where: short stacking energy: -498.394
Base-Backbone interact. energy: -1.142
local terms energy: -513.469723
where:
bonds (distance) C4'-P energy: -89.975
bonds (distance) P-C4' energy: -88.510
flat angles C4'-P-C4' energy: -111.293
flat angles P-C4'-P energy: -78.370
tors. eta vs tors. theta energy: -145.321
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: 1
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -1587.926777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1587.926777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.817182 (E_RNA)
where:
Base-Base interactions energy: -1076.589
where: short stacking energy: -482.314
Base-Backbone interact. energy: 0.214
local terms energy: -512.442015
where:
bonds (distance) C4'-P energy: -101.125
bonds (distance) P-C4' energy: -93.285
flat angles C4'-P-C4' energy: -105.099
flat angles P-C4'-P energy: -69.566
tors. eta vs tors. theta energy: -143.366
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: 3, replica: 9
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -1484.318861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.318861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.600935 (E_RNA)
where:
Base-Base interactions energy: -1011.753
where: short stacking energy: -479.274
Base-Backbone interact. energy: 6.443
local terms energy: -480.290379
where:
bonds (distance) C4'-P energy: -81.231
bonds (distance) P-C4' energy: -81.280
flat angles C4'-P-C4' energy: -116.800
flat angles P-C4'-P energy: -64.456
tors. eta vs tors. theta energy: -136.524
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: 4, replica: 4
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -1453.470331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.470331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.137066 (E_RNA)
where:
Base-Base interactions energy: -1007.623
where: short stacking energy: -435.801
Base-Backbone interact. energy: 0.505
local terms energy: -447.018595
where:
bonds (distance) C4'-P energy: -78.391
bonds (distance) P-C4' energy: -88.243
flat angles C4'-P-C4' energy: -105.066
flat angles P-C4'-P energy: -53.469
tors. eta vs tors. theta energy: -121.849
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -1358.178152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.178152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.427296 (E_RNA)
where:
Base-Base interactions energy: -895.862
where: short stacking energy: -392.437
Base-Backbone interact. energy: -1.210
local terms energy: -462.355116
where:
bonds (distance) C4'-P energy: -88.347
bonds (distance) P-C4' energy: -91.041
flat angles C4'-P-C4' energy: -104.651
flat angles P-C4'-P energy: -69.156
tors. eta vs tors. theta energy: -109.160
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: 5
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -1221.838163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.838163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.477417 (E_RNA)
where:
Base-Base interactions energy: -799.038
where: short stacking energy: -371.037
Base-Backbone interact. energy: -1.903
local terms energy: -422.536891
where:
bonds (distance) C4'-P energy: -75.332
bonds (distance) P-C4' energy: -84.102
flat angles C4'-P-C4' energy: -95.783
flat angles P-C4'-P energy: -71.938
tors. eta vs tors. theta energy: -95.383
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: 10
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -1246.007084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.007084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.488587 (E_RNA)
where:
Base-Base interactions energy: -821.418
where: short stacking energy: -351.133
Base-Backbone interact. energy: 1.651
local terms energy: -427.721674
where:
bonds (distance) C4'-P energy: -81.226
bonds (distance) P-C4' energy: -90.793
flat angles C4'-P-C4' energy: -97.226
flat angles P-C4'-P energy: -51.416
tors. eta vs tors. theta energy: -107.060
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: 2
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -1152.005547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.005547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.526963 (E_RNA)
where:
Base-Base interactions energy: -744.826
where: short stacking energy: -328.330
Base-Backbone interact. energy: 0.662
local terms energy: -409.362949
where:
bonds (distance) C4'-P energy: -77.367
bonds (distance) P-C4' energy: -77.512
flat angles C4'-P-C4' energy: -82.631
flat angles P-C4'-P energy: -70.075
tors. eta vs tors. theta energy: -101.778
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: 9, replica: 3
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -1084.267299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.267299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.510473 (E_RNA)
where:
Base-Base interactions energy: -744.243
where: short stacking energy: -320.629
Base-Backbone interact. energy: -0.799
local terms energy: -340.468611
where:
bonds (distance) C4'-P energy: -77.765
bonds (distance) P-C4' energy: -65.253
flat angles C4'-P-C4' energy: -77.720
flat angles P-C4'-P energy: -45.735
tors. eta vs tors. theta energy: -73.995
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: 10, replica: 6
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -1097.355349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.355349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.216333 (E_RNA)
where:
Base-Base interactions energy: -721.180
where: short stacking energy: -299.343
Base-Backbone interact. energy: -1.496
local terms energy: -376.540390
where:
bonds (distance) C4'-P energy: -79.264
bonds (distance) P-C4' energy: -86.219
flat angles C4'-P-C4' energy: -74.360
flat angles P-C4'-P energy: -60.290
tors. eta vs tors. theta energy: -76.407
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: 1, replica: 8
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -1666.387288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.387288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.197155 (E_RNA)
where:
Base-Base interactions energy: -1117.741
where: short stacking energy: -503.602
Base-Backbone interact. energy: -0.884
local terms energy: -548.572445
where:
bonds (distance) C4'-P energy: -100.232
bonds (distance) P-C4' energy: -96.289
flat angles C4'-P-C4' energy: -120.354
flat angles P-C4'-P energy: -76.072
tors. eta vs tors. theta energy: -155.625
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: 2, replica: 1
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -1586.323807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.323807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.319963 (E_RNA)
where:
Base-Base interactions energy: -1080.755
where: short stacking energy: -489.060
Base-Backbone interact. energy: -2.607
local terms energy: -503.957399
where:
bonds (distance) C4'-P energy: -83.379
bonds (distance) P-C4' energy: -97.982
flat angles C4'-P-C4' energy: -103.951
flat angles P-C4'-P energy: -68.977
tors. eta vs tors. theta energy: -149.669
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: 3, replica: 9
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -1458.810225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.810225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.882293 (E_RNA)
where:
Base-Base interactions energy: -967.177
where: short stacking energy: -437.477
Base-Backbone interact. energy: 2.687
local terms energy: -495.392164
where:
bonds (distance) C4'-P energy: -96.033
bonds (distance) P-C4' energy: -96.262
flat angles C4'-P-C4' energy: -107.651
flat angles P-C4'-P energy: -68.730
tors. eta vs tors. theta energy: -126.717
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: 4, replica: 4
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -1405.955233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1405.955233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.337627 (E_RNA)
where:
Base-Base interactions energy: -929.605
where: short stacking energy: -401.282
Base-Backbone interact. energy: -2.134
local terms energy: -475.598713
where:
bonds (distance) C4'-P energy: -92.019
bonds (distance) P-C4' energy: -97.961
flat angles C4'-P-C4' energy: -104.561
flat angles P-C4'-P energy: -63.040
tors. eta vs tors. theta energy: -118.019
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -1395.131272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.131272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.826001 (E_RNA)
where:
Base-Base interactions energy: -931.376
where: short stacking energy: -413.434
Base-Backbone interact. energy: -0.774
local terms energy: -464.675831
where:
bonds (distance) C4'-P energy: -87.419
bonds (distance) P-C4' energy: -90.454
flat angles C4'-P-C4' energy: -98.472
flat angles P-C4'-P energy: -64.582
tors. eta vs tors. theta energy: -123.749
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: 5
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -1243.519147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.519147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.658079 (E_RNA)
where:
Base-Base interactions energy: -816.831
where: short stacking energy: -356.089
Base-Backbone interact. energy: -1.151
local terms energy: -426.675625
where:
bonds (distance) C4'-P energy: -92.683
bonds (distance) P-C4' energy: -85.502
flat angles C4'-P-C4' energy: -87.570
flat angles P-C4'-P energy: -57.463
tors. eta vs tors. theta energy: -103.457
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: 7, replica: 2
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -1187.501130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.501130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.605493 (E_RNA)
where:
Base-Base interactions energy: -776.635
where: short stacking energy: -326.314
Base-Backbone interact. energy: -0.681
local terms energy: -412.290214
where:
bonds (distance) C4'-P energy: -96.984
bonds (distance) P-C4' energy: -71.733
flat angles C4'-P-C4' energy: -94.368
flat angles P-C4'-P energy: -60.344
tors. eta vs tors. theta energy: -88.861
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -1224.722683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.722683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.890159 (E_RNA)
where:
Base-Base interactions energy: -808.740
where: short stacking energy: -318.816
Base-Backbone interact. energy: -1.054
local terms energy: -416.096521
where:
bonds (distance) C4'-P energy: -75.167
bonds (distance) P-C4' energy: -83.760
flat angles C4'-P-C4' energy: -94.113
flat angles P-C4'-P energy: -64.796
tors. eta vs tors. theta energy: -98.261
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: 9, replica: 6
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -1088.402457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.402457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.943641 (E_RNA)
where:
Base-Base interactions energy: -732.438
where: short stacking energy: -319.164
Base-Backbone interact. energy: 3.504
local terms energy: -362.009878
where:
bonds (distance) C4'-P energy: -77.579
bonds (distance) P-C4' energy: -74.842
flat angles C4'-P-C4' energy: -91.703
flat angles P-C4'-P energy: -40.182
tors. eta vs tors. theta energy: -77.705
Dist. restrs. and SS energy: 2.541 (S_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: 68
Temperature: 1.350000
Total energy: -1058.773507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.773507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.062833 (E_RNA)
where:
Base-Base interactions energy: -691.216
where: short stacking energy: -296.804
Base-Backbone interact. energy: -0.413
local terms energy: -368.433981
where:
bonds (distance) C4'-P energy: -72.365
bonds (distance) P-C4' energy: -63.599
flat angles C4'-P-C4' energy: -96.378
flat angles P-C4'-P energy: -56.462
tors. eta vs tors. theta energy: -79.629
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: 1, replica: 8
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -1689.079507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.079507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.427987 (E_RNA)
where:
Base-Base interactions energy: -1166.006
where: short stacking energy: -522.322
Base-Backbone interact. energy: -1.901
local terms energy: -522.520938
where:
bonds (distance) C4'-P energy: -92.978
bonds (distance) P-C4' energy: -97.359
flat angles C4'-P-C4' energy: -111.281
flat angles P-C4'-P energy: -67.758
tors. eta vs tors. theta energy: -153.147
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: 2, replica: 1
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -1571.787427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.787427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.577798 (E_RNA)
where:
Base-Base interactions energy: -1049.758
where: short stacking energy: -473.861
Base-Backbone interact. energy: -0.982
local terms energy: -521.837462
where:
bonds (distance) C4'-P energy: -103.543
bonds (distance) P-C4' energy: -95.924
flat angles C4'-P-C4' energy: -106.892
flat angles P-C4'-P energy: -73.591
tors. eta vs tors. theta energy: -141.888
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -1489.176614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.176614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.601892 (E_RNA)
where:
Base-Base interactions energy: -981.058
where: short stacking energy: -462.328
Base-Backbone interact. energy: -0.198
local terms energy: -509.345543
where:
bonds (distance) C4'-P energy: -85.280
bonds (distance) P-C4' energy: -100.298
flat angles C4'-P-C4' energy: -107.208
flat angles P-C4'-P energy: -72.195
tors. eta vs tors. theta energy: -144.365
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: 4, replica: 4
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -1392.936441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.936441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.741180 (E_RNA)
where:
Base-Base interactions energy: -940.309
where: short stacking energy: -417.980
Base-Backbone interact. energy: -2.089
local terms energy: -452.342958
where:
bonds (distance) C4'-P energy: -79.142
bonds (distance) P-C4' energy: -80.644
flat angles C4'-P-C4' energy: -98.950
flat angles P-C4'-P energy: -65.535
tors. eta vs tors. theta energy: -128.073
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: 5, replica: 7
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -1372.382965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.382965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.823007 (E_RNA)
where:
Base-Base interactions energy: -909.039
where: short stacking energy: -402.706
Base-Backbone interact. energy: -1.543
local terms energy: -463.241651
where:
bonds (distance) C4'-P energy: -79.195
bonds (distance) P-C4' energy: -92.708
flat angles C4'-P-C4' energy: -106.352
flat angles P-C4'-P energy: -69.571
tors. eta vs tors. theta energy: -115.415
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: 6, replica: 2
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -1263.028185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.028185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.327605 (E_RNA)
where:
Base-Base interactions energy: -836.527
where: short stacking energy: -350.422
Base-Backbone interact. energy: -3.034
local terms energy: -424.766151
where:
bonds (distance) C4'-P energy: -71.620
bonds (distance) P-C4' energy: -89.114
flat angles C4'-P-C4' energy: -97.785
flat angles P-C4'-P energy: -67.082
tors. eta vs tors. theta energy: -99.166
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: 7, replica: 5
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -1224.557441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.557441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.430215 (E_RNA)
where:
Base-Base interactions energy: -808.018
where: short stacking energy: -355.065
Base-Backbone interact. energy: 0.001
local terms energy: -418.412583
where:
bonds (distance) C4'-P energy: -82.701
bonds (distance) P-C4' energy: -79.377
flat angles C4'-P-C4' energy: -92.341
flat angles P-C4'-P energy: -62.445
tors. eta vs tors. theta energy: -101.548
Dist. restrs. and SS energy: 1.873 (S_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: 69
Temperature: 1.250000
Total energy: -1235.962058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.962058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.469245 (E_RNA)
where:
Base-Base interactions energy: -795.542
where: short stacking energy: -352.774
Base-Backbone interact. energy: -0.710
local terms energy: -441.217745
where:
bonds (distance) C4'-P energy: -92.128
bonds (distance) P-C4' energy: -92.634
flat angles C4'-P-C4' energy: -103.369
flat angles P-C4'-P energy: -61.277
tors. eta vs tors. theta energy: -91.810
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -1117.064171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.064171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.416496 (E_RNA)
where:
Base-Base interactions energy: -732.331
where: short stacking energy: -308.536
Base-Backbone interact. energy: -1.358
local terms energy: -384.727547
where:
bonds (distance) C4'-P energy: -77.662
bonds (distance) P-C4' energy: -88.676
flat angles C4'-P-C4' energy: -92.336
flat angles P-C4'-P energy: -45.983
tors. eta vs tors. theta energy: -80.071
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: 10, replica: 3
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -1052.832255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.832255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.369298 (E_RNA)
where:
Base-Base interactions energy: -685.269
where: short stacking energy: -294.413
Base-Backbone interact. energy: 2.207
local terms energy: -372.307383
where:
bonds (distance) C4'-P energy: -72.587
bonds (distance) P-C4' energy: -79.948
flat angles C4'-P-C4' energy: -84.600
flat angles P-C4'-P energy: -51.801
tors. eta vs tors. theta energy: -83.372
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: 1, replica: 8
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -1683.667429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.667429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.079533 (E_RNA)
where:
Base-Base interactions energy: -1148.268
where: short stacking energy: -524.287
Base-Backbone interact. energy: -0.680
local terms energy: -536.131617
where:
bonds (distance) C4'-P energy: -89.498
bonds (distance) P-C4' energy: -98.178
flat angles C4'-P-C4' energy: -118.477
flat angles P-C4'-P energy: -74.905
tors. eta vs tors. theta energy: -155.073
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: 1
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -1550.712168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.712168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.226598 (E_RNA)
where:
Base-Base interactions energy: -1049.064
where: short stacking energy: -472.699
Base-Backbone interact. energy: -2.134
local terms energy: -500.027960
where:
bonds (distance) C4'-P energy: -101.395
bonds (distance) P-C4' energy: -85.850
flat angles C4'-P-C4' energy: -102.437
flat angles P-C4'-P energy: -71.956
tors. eta vs tors. theta energy: -138.390
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: 9
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -1484.288986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.288986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.972843 (E_RNA)
where:
Base-Base interactions energy: -983.031
where: short stacking energy: -443.066
Base-Backbone interact. energy: -0.074
local terms energy: -501.868044
where:
bonds (distance) C4'-P energy: -82.428
bonds (distance) P-C4' energy: -101.965
flat angles C4'-P-C4' energy: -107.379
flat angles P-C4'-P energy: -69.774
tors. eta vs tors. theta energy: -140.322
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -1391.533556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.533556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.306326 (E_RNA)
where:
Base-Base interactions energy: -921.880
where: short stacking energy: -428.116
Base-Backbone interact. energy: -0.763
local terms energy: -469.662685
where:
bonds (distance) C4'-P energy: -69.120
bonds (distance) P-C4' energy: -97.945
flat angles C4'-P-C4' energy: -101.016
flat angles P-C4'-P energy: -71.083
tors. eta vs tors. theta energy: -130.499
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: 5, replica: 7
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -1348.172681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.172681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.992784 (E_RNA)
where:
Base-Base interactions energy: -895.398
where: short stacking energy: -383.013
Base-Backbone interact. energy: -0.752
local terms energy: -452.842982
where:
bonds (distance) C4'-P energy: -74.939
bonds (distance) P-C4' energy: -96.322
flat angles C4'-P-C4' energy: -98.931
flat angles P-C4'-P energy: -69.094
tors. eta vs tors. theta energy: -113.556
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: 2
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -1270.970639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.970639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.475668 (E_RNA)
where:
Base-Base interactions energy: -845.210
where: short stacking energy: -371.205
Base-Backbone interact. energy: -0.772
local terms energy: -426.493886
where:
bonds (distance) C4'-P energy: -71.349
bonds (distance) P-C4' energy: -83.136
flat angles C4'-P-C4' energy: -90.094
flat angles P-C4'-P energy: -69.543
tors. eta vs tors. theta energy: -112.372
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: 7, replica: 5
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -1223.245605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.245605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.351617 (E_RNA)
where:
Base-Base interactions energy: -826.248
where: short stacking energy: -355.488
Base-Backbone interact. energy: 0.246
local terms energy: -398.349632
where:
bonds (distance) C4'-P energy: -93.723
bonds (distance) P-C4' energy: -84.056
flat angles C4'-P-C4' energy: -88.045
flat angles P-C4'-P energy: -50.346
tors. eta vs tors. theta energy: -82.180
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: 8, replica: 10
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -1210.410470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.410470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.577932 (E_RNA)
where:
Base-Base interactions energy: -804.549
where: short stacking energy: -332.723
Base-Backbone interact. energy: 0.870
local terms energy: -407.898909
where:
bonds (distance) C4'-P energy: -70.992
bonds (distance) P-C4' energy: -98.412
flat angles C4'-P-C4' energy: -96.820
flat angles P-C4'-P energy: -58.635
tors. eta vs tors. theta energy: -83.040
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: 9, replica: 6
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -1112.819319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.819319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.693714 (E_RNA)
where:
Base-Base interactions energy: -743.326
where: short stacking energy: -309.162
Base-Backbone interact. energy: 1.065
local terms energy: -371.431943
where:
bonds (distance) C4'-P energy: -72.396
bonds (distance) P-C4' energy: -70.096
flat angles C4'-P-C4' energy: -89.115
flat angles P-C4'-P energy: -60.064
tors. eta vs tors. theta energy: -79.761
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: 10, replica: 3
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -1036.404105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.404105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.994832 (E_RNA)
where:
Base-Base interactions energy: -703.956
where: short stacking energy: -299.318
Base-Backbone interact. energy: 2.221
local terms energy: -336.259659
where:
bonds (distance) C4'-P energy: -77.770
bonds (distance) P-C4' energy: -71.549
flat angles C4'-P-C4' energy: -83.754
flat angles P-C4'-P energy: -38.818
tors. eta vs tors. theta energy: -64.368
Dist. restrs. and SS energy: 1.591 (S_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: 71
Temperature: 0.900000
Total energy: -1662.562589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.562589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.375454 (E_RNA)
where:
Base-Base interactions energy: -1125.282
where: short stacking energy: -470.032
Base-Backbone interact. energy: -0.763
local terms energy: -537.330195
where:
bonds (distance) C4'-P energy: -103.162
bonds (distance) P-C4' energy: -102.730
flat angles C4'-P-C4' energy: -106.834
flat angles P-C4'-P energy: -74.328
tors. eta vs tors. theta energy: -150.276
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: 9
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -1548.383074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1548.383074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.091869 (E_RNA)
where:
Base-Base interactions energy: -1034.505
where: short stacking energy: -465.760
Base-Backbone interact. energy: 0.249
local terms energy: -514.836421
where:
bonds (distance) C4'-P energy: -88.865
bonds (distance) P-C4' energy: -98.904
flat angles C4'-P-C4' energy: -109.285
flat angles P-C4'-P energy: -79.773
tors. eta vs tors. theta energy: -138.010
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: 1
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -1533.859018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.859018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.773356 (E_RNA)
where:
Base-Base interactions energy: -1050.111
where: short stacking energy: -455.671
Base-Backbone interact. energy: -0.951
local terms energy: -483.712218
where:
bonds (distance) C4'-P energy: -90.954
bonds (distance) P-C4' energy: -93.463
flat angles C4'-P-C4' energy: -107.310
flat angles P-C4'-P energy: -61.792
tors. eta vs tors. theta energy: -130.193
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: 4, replica: 7
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -1465.456784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.456784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.205846 (E_RNA)
where:
Base-Base interactions energy: -985.448
where: short stacking energy: -428.777
Base-Backbone interact. energy: 0.070
local terms energy: -481.827590
where:
bonds (distance) C4'-P energy: -87.480
bonds (distance) P-C4' energy: -81.274
flat angles C4'-P-C4' energy: -103.452
flat angles P-C4'-P energy: -76.108
tors. eta vs tors. theta energy: -133.514
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: 5, replica: 4
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -1346.384715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.384715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.437641 (E_RNA)
where:
Base-Base interactions energy: -900.721
where: short stacking energy: -385.118
Base-Backbone interact. energy: 3.120
local terms energy: -449.836667
where:
bonds (distance) C4'-P energy: -84.520
bonds (distance) P-C4' energy: -93.923
flat angles C4'-P-C4' energy: -97.637
flat angles P-C4'-P energy: -66.810
tors. eta vs tors. theta energy: -106.947
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: 6, replica: 5
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -1298.165806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.165806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.554550 (E_RNA)
where:
Base-Base interactions energy: -858.623
where: short stacking energy: -358.844
Base-Backbone interact. energy: -1.159
local terms energy: -439.772763
where:
bonds (distance) C4'-P energy: -87.173
bonds (distance) P-C4' energy: -92.638
flat angles C4'-P-C4' energy: -88.962
flat angles P-C4'-P energy: -65.000
tors. eta vs tors. theta energy: -105.999
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: 7, replica: 2
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -1202.272879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.272879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.347686 (E_RNA)
where:
Base-Base interactions energy: -786.393
where: short stacking energy: -354.731
Base-Backbone interact. energy: -1.181
local terms energy: -415.773833
where:
bonds (distance) C4'-P energy: -85.505
bonds (distance) P-C4' energy: -79.976
flat angles C4'-P-C4' energy: -93.031
flat angles P-C4'-P energy: -60.338
tors. eta vs tors. theta energy: -96.923
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: 8, replica: 10
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -1189.480156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.480156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.391583 (E_RNA)
where:
Base-Base interactions energy: -827.789
where: short stacking energy: -336.396
Base-Backbone interact. energy: -1.894
local terms energy: -363.708453
where:
bonds (distance) C4'-P energy: -57.847
bonds (distance) P-C4' energy: -87.937
flat angles C4'-P-C4' energy: -79.565
flat angles P-C4'-P energy: -52.059
tors. eta vs tors. theta energy: -86.300
Dist. restrs. and SS energy: 3.911 (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: 6
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -1110.789721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.789721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.862129 (E_RNA)
where:
Base-Base interactions energy: -737.128
where: short stacking energy: -310.324
Base-Backbone interact. energy: 3.000
local terms energy: -377.735005
where:
bonds (distance) C4'-P energy: -62.908
bonds (distance) P-C4' energy: -82.301
flat angles C4'-P-C4' energy: -94.779
flat angles P-C4'-P energy: -53.252
tors. eta vs tors. theta energy: -84.496
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -992.105982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.105982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.203506 (E_RNA)
where:
Base-Base interactions energy: -655.770
where: short stacking energy: -287.708
Base-Backbone interact. energy: -1.534
local terms energy: -336.898819
where:
bonds (distance) C4'-P energy: -70.040
bonds (distance) P-C4' energy: -90.792
flat angles C4'-P-C4' energy: -61.209
flat angles P-C4'-P energy: -44.936
tors. eta vs tors. theta energy: -69.921
Dist. restrs. and SS energy: 2.098 (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: 72
Temperature: 0.900000
Total energy: -1660.905999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.905999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.683434 (E_RNA)
where:
Base-Base interactions energy: -1116.843
where: short stacking energy: -485.883
Base-Backbone interact. energy: -1.829
local terms energy: -543.011879
where:
bonds (distance) C4'-P energy: -96.267
bonds (distance) P-C4' energy: -93.852
flat angles C4'-P-C4' energy: -118.684
flat angles P-C4'-P energy: -84.482
tors. eta vs tors. theta energy: -149.727
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: 2, replica: 9
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -1552.125457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.125457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1553.428427 (E_RNA)
where:
Base-Base interactions energy: -1033.184
where: short stacking energy: -469.237
Base-Backbone interact. energy: -1.647
local terms energy: -518.597570
where:
bonds (distance) C4'-P energy: -89.664
bonds (distance) P-C4' energy: -97.732
flat angles C4'-P-C4' energy: -112.428
flat angles P-C4'-P energy: -74.522
tors. eta vs tors. theta energy: -144.252
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: 1
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -1562.077371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.077371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.200405 (E_RNA)
where:
Base-Base interactions energy: -1052.385
where: short stacking energy: -471.873
Base-Backbone interact. energy: -2.856
local terms energy: -508.959365
where:
bonds (distance) C4'-P energy: -98.757
bonds (distance) P-C4' energy: -88.999
flat angles C4'-P-C4' energy: -111.413
flat angles P-C4'-P energy: -66.906
tors. eta vs tors. theta energy: -142.885
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: 7
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -1398.085031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.085031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.164449 (E_RNA)
where:
Base-Base interactions energy: -948.646
where: short stacking energy: -413.054
Base-Backbone interact. energy: -1.270
local terms energy: -449.248686
where:
bonds (distance) C4'-P energy: -86.191
bonds (distance) P-C4' energy: -89.567
flat angles C4'-P-C4' energy: -109.795
flat angles P-C4'-P energy: -59.673
tors. eta vs tors. theta energy: -104.023
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: 5, replica: 4
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -1296.790049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.790049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.463747 (E_RNA)
where:
Base-Base interactions energy: -840.623
where: short stacking energy: -377.652
Base-Backbone interact. energy: -1.095
local terms energy: -456.746211
where:
bonds (distance) C4'-P energy: -84.634
bonds (distance) P-C4' energy: -96.497
flat angles C4'-P-C4' energy: -107.473
flat angles P-C4'-P energy: -60.545
tors. eta vs tors. theta energy: -107.596
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -1328.314119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.314119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.473347 (E_RNA)
where:
Base-Base interactions energy: -893.636
where: short stacking energy: -394.133
Base-Backbone interact. energy: -2.162
local terms energy: -433.675864
where:
bonds (distance) C4'-P energy: -87.806
bonds (distance) P-C4' energy: -86.921
flat angles C4'-P-C4' energy: -93.574
flat angles P-C4'-P energy: -55.200
tors. eta vs tors. theta energy: -110.176
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -1230.162316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.162316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.327508 (E_RNA)
where:
Base-Base interactions energy: -805.725
where: short stacking energy: -357.858
Base-Backbone interact. energy: 0.632
local terms energy: -428.234493
where:
bonds (distance) C4'-P energy: -82.594
bonds (distance) P-C4' energy: -85.643
flat angles C4'-P-C4' energy: -99.567
flat angles P-C4'-P energy: -62.243
tors. eta vs tors. theta energy: -98.187
Dist. restrs. and SS energy: 3.165 (S_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: 72
Temperature: 1.250000
Total energy: -1171.323656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.323656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.372680 (E_RNA)
where:
Base-Base interactions energy: -779.024
where: short stacking energy: -342.301
Base-Backbone interact. energy: -0.872
local terms energy: -392.476707
where:
bonds (distance) C4'-P energy: -74.931
bonds (distance) P-C4' energy: -78.216
flat angles C4'-P-C4' energy: -84.099
flat angles P-C4'-P energy: -53.328
tors. eta vs tors. theta energy: -101.903
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: 6
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -1076.708335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.708335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.450578 (E_RNA)
where:
Base-Base interactions energy: -709.818
where: short stacking energy: -304.630
Base-Backbone interact. energy: -0.867
local terms energy: -366.765750
where:
bonds (distance) C4'-P energy: -67.912
bonds (distance) P-C4' energy: -74.837
flat angles C4'-P-C4' energy: -93.853
flat angles P-C4'-P energy: -51.061
tors. eta vs tors. theta energy: -79.102
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: 10, replica: 3
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -1073.133194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.133194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.733574 (E_RNA)
where:
Base-Base interactions energy: -694.803
where: short stacking energy: -290.629
Base-Backbone interact. energy: -1.480
local terms energy: -378.450481
where:
bonds (distance) C4'-P energy: -74.209
bonds (distance) P-C4' energy: -85.848
flat angles C4'-P-C4' energy: -92.878
flat angles P-C4'-P energy: -46.975
tors. eta vs tors. theta energy: -78.541
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: 1, replica: 8
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1646.639997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.639997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.322595 (E_RNA)
where:
Base-Base interactions energy: -1114.509
where: short stacking energy: -465.336
Base-Backbone interact. energy: -1.455
local terms energy: -532.357964
where:
bonds (distance) C4'-P energy: -97.076
bonds (distance) P-C4' energy: -95.312
flat angles C4'-P-C4' energy: -118.491
flat angles P-C4'-P energy: -81.439
tors. eta vs tors. theta energy: -140.041
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: 2, replica: 9
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -1562.227716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.227716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.943425 (E_RNA)
where:
Base-Base interactions energy: -1028.677
where: short stacking energy: -472.357
Base-Backbone interact. energy: -1.647
local terms energy: -532.619161
where:
bonds (distance) C4'-P energy: -91.997
bonds (distance) P-C4' energy: -106.641
flat angles C4'-P-C4' energy: -102.245
flat angles P-C4'-P energy: -83.185
tors. eta vs tors. theta energy: -148.551
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: 1
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -1475.066835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.066835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1477.200759 (E_RNA)
where:
Base-Base interactions energy: -1003.170
where: short stacking energy: -440.486
Base-Backbone interact. energy: -1.733
local terms energy: -472.297050
where:
bonds (distance) C4'-P energy: -82.709
bonds (distance) P-C4' energy: -79.450
flat angles C4'-P-C4' energy: -111.102
flat angles P-C4'-P energy: -72.836
tors. eta vs tors. theta energy: -126.199
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: 4, replica: 7
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -1408.952780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.952780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.844682 (E_RNA)
where:
Base-Base interactions energy: -942.784
where: short stacking energy: -418.586
Base-Backbone interact. energy: -0.105
local terms energy: -466.955773
where:
bonds (distance) C4'-P energy: -80.136
bonds (distance) P-C4' energy: -92.742
flat angles C4'-P-C4' energy: -103.423
flat angles P-C4'-P energy: -74.774
tors. eta vs tors. theta energy: -115.880
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -1330.331603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.331603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.146998 (E_RNA)
where:
Base-Base interactions energy: -887.700
where: short stacking energy: -396.464
Base-Backbone interact. energy: -0.327
local terms energy: -443.120260
where:
bonds (distance) C4'-P energy: -78.111
bonds (distance) P-C4' energy: -101.297
flat angles C4'-P-C4' energy: -95.747
flat angles P-C4'-P energy: -63.809
tors. eta vs tors. theta energy: -104.156
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: 6, replica: 5
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -1282.586294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.586294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.847982 (E_RNA)
where:
Base-Base interactions energy: -853.894
where: short stacking energy: -363.370
Base-Backbone interact. energy: 0.413
local terms energy: -430.366333
where:
bonds (distance) C4'-P energy: -86.799
bonds (distance) P-C4' energy: -92.536
flat angles C4'-P-C4' energy: -83.842
flat angles P-C4'-P energy: -62.821
tors. eta vs tors. theta energy: -104.368
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: 7, replica: 10
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -1224.969854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.969854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.316706 (E_RNA)
where:
Base-Base interactions energy: -807.536
where: short stacking energy: -350.171
Base-Backbone interact. energy: 0.686
local terms energy: -419.466896
where:
bonds (distance) C4'-P energy: -88.440
bonds (distance) P-C4' energy: -92.013
flat angles C4'-P-C4' energy: -90.092
flat angles P-C4'-P energy: -58.206
tors. eta vs tors. theta energy: -90.717
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: 8, replica: 2
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -1175.267793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.267793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.575490 (E_RNA)
where:
Base-Base interactions energy: -773.952
where: short stacking energy: -335.217
Base-Backbone interact. energy: 1.640
local terms energy: -404.263812
where:
bonds (distance) C4'-P energy: -87.198
bonds (distance) P-C4' energy: -87.514
flat angles C4'-P-C4' energy: -91.949
flat angles P-C4'-P energy: -50.246
tors. eta vs tors. theta energy: -87.358
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: 9, replica: 6
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -1088.422429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.422429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.818425 (E_RNA)
where:
Base-Base interactions energy: -713.642
where: short stacking energy: -295.782
Base-Backbone interact. energy: 2.620
local terms energy: -378.796322
where:
bonds (distance) C4'-P energy: -89.687
bonds (distance) P-C4' energy: -77.915
flat angles C4'-P-C4' energy: -85.366
flat angles P-C4'-P energy: -43.829
tors. eta vs tors. theta energy: -82.000
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: 3
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -1085.986276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.986276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.024831 (E_RNA)
where:
Base-Base interactions energy: -726.054
where: short stacking energy: -329.555
Base-Backbone interact. energy: -0.420
local terms energy: -361.550868
where:
bonds (distance) C4'-P energy: -74.218
bonds (distance) P-C4' energy: -79.968
flat angles C4'-P-C4' energy: -86.861
flat angles P-C4'-P energy: -40.884
tors. eta vs tors. theta energy: -79.619
Dist. restrs. and SS energy: 2.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1667.616135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.616135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.246526 (E_RNA)
where:
Base-Base interactions energy: -1148.659
where: short stacking energy: -499.365
Base-Backbone interact. energy: 0.231
local terms energy: -519.819093
where:
bonds (distance) C4'-P energy: -102.509
bonds (distance) P-C4' energy: -87.713
flat angles C4'-P-C4' energy: -114.198
flat angles P-C4'-P energy: -73.799
tors. eta vs tors. theta energy: -141.600
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -1527.063899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.063899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.711430 (E_RNA)
where:
Base-Base interactions energy: -1032.773
where: short stacking energy: -468.162
Base-Backbone interact. energy: -0.649
local terms energy: -495.289447
where:
bonds (distance) C4'-P energy: -91.587
bonds (distance) P-C4' energy: -92.829
flat angles C4'-P-C4' energy: -99.955
flat angles P-C4'-P energy: -79.104
tors. eta vs tors. theta energy: -131.814
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: 3, replica: 1
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -1496.363355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.363355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1497.175681 (E_RNA)
where:
Base-Base interactions energy: -1025.406
where: short stacking energy: -453.037
Base-Backbone interact. energy: -1.575
local terms energy: -470.194475
where:
bonds (distance) C4'-P energy: -87.552
bonds (distance) P-C4' energy: -90.832
flat angles C4'-P-C4' energy: -90.492
flat angles P-C4'-P energy: -73.170
tors. eta vs tors. theta energy: -128.149
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -1423.060252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.060252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1424.336472 (E_RNA)
where:
Base-Base interactions energy: -948.607
where: short stacking energy: -413.143
Base-Backbone interact. energy: -1.922
local terms energy: -473.807857
where:
bonds (distance) C4'-P energy: -89.941
bonds (distance) P-C4' energy: -92.527
flat angles C4'-P-C4' energy: -108.495
flat angles P-C4'-P energy: -62.654
tors. eta vs tors. theta energy: -120.191
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: 5, replica: 4
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -1323.966350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.966350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.934171 (E_RNA)
where:
Base-Base interactions energy: -895.225
where: short stacking energy: -393.645
Base-Backbone interact. energy: -1.453
local terms energy: -428.256713
where:
bonds (distance) C4'-P energy: -90.152
bonds (distance) P-C4' energy: -82.360
flat angles C4'-P-C4' energy: -99.255
flat angles P-C4'-P energy: -48.648
tors. eta vs tors. theta energy: -107.842
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: 6, replica: 5
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -1266.865410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.865410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.518260 (E_RNA)
where:
Base-Base interactions energy: -840.227
where: short stacking energy: -361.718
Base-Backbone interact. energy: -2.771
local terms energy: -424.520879
where:
bonds (distance) C4'-P energy: -77.575
bonds (distance) P-C4' energy: -81.817
flat angles C4'-P-C4' energy: -93.927
flat angles P-C4'-P energy: -68.419
tors. eta vs tors. theta energy: -102.783
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -1214.534586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.534586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.177501 (E_RNA)
where:
Base-Base interactions energy: -808.169
where: short stacking energy: -346.381
Base-Backbone interact. energy: -0.647
local terms energy: -406.361224
where:
bonds (distance) C4'-P energy: -80.808
bonds (distance) P-C4' energy: -78.304
flat angles C4'-P-C4' energy: -92.672
flat angles P-C4'-P energy: -55.801
tors. eta vs tors. theta energy: -98.775
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -1192.091200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.091200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.866799 (E_RNA)
where:
Base-Base interactions energy: -789.764
where: short stacking energy: -336.124
Base-Backbone interact. energy: 0.091
local terms energy: -404.194020
where:
bonds (distance) C4'-P energy: -93.195
bonds (distance) P-C4' energy: -84.432
flat angles C4'-P-C4' energy: -93.193
flat angles P-C4'-P energy: -47.368
tors. eta vs tors. theta energy: -86.007
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: 9, replica: 3
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -1064.689137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.689137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.358398 (E_RNA)
where:
Base-Base interactions energy: -700.269
where: short stacking energy: -302.569
Base-Backbone interact. energy: 3.896
local terms energy: -369.985831
where:
bonds (distance) C4'-P energy: -75.741
bonds (distance) P-C4' energy: -91.358
flat angles C4'-P-C4' energy: -78.629
flat angles P-C4'-P energy: -53.873
tors. eta vs tors. theta energy: -70.386
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: 10, replica: 6
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -1048.214888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.214888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.080407 (E_RNA)
where:
Base-Base interactions energy: -689.996
where: short stacking energy: -305.821
Base-Backbone interact. energy: 4.733
local terms energy: -363.817610
where:
bonds (distance) C4'-P energy: -76.270
bonds (distance) P-C4' energy: -72.216
flat angles C4'-P-C4' energy: -88.685
flat angles P-C4'-P energy: -42.946
tors. eta vs tors. theta energy: -83.702
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: 1, replica: 8
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -1670.056355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.056355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.907902 (E_RNA)
where:
Base-Base interactions energy: -1146.087
where: short stacking energy: -481.985
Base-Backbone interact. energy: -1.884
local terms energy: -522.937254
where:
bonds (distance) C4'-P energy: -90.717
bonds (distance) P-C4' energy: -102.134
flat angles C4'-P-C4' energy: -112.012
flat angles P-C4'-P energy: -63.874
tors. eta vs tors. theta energy: -154.199
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: 2, replica: 1
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -1562.797006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.797006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.998374 (E_RNA)
where:
Base-Base interactions energy: -1062.147
where: short stacking energy: -457.513
Base-Backbone interact. energy: -0.696
local terms energy: -501.155257
where:
bonds (distance) C4'-P energy: -90.336
bonds (distance) P-C4' energy: -94.130
flat angles C4'-P-C4' energy: -102.078
flat angles P-C4'-P energy: -77.535
tors. eta vs tors. theta energy: -137.077
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: 9
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -1467.968315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.968315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.678973 (E_RNA)
where:
Base-Base interactions energy: -961.039
where: short stacking energy: -432.333
Base-Backbone interact. energy: -1.689
local terms energy: -507.950617
where:
bonds (distance) C4'-P energy: -99.481
bonds (distance) P-C4' energy: -96.932
flat angles C4'-P-C4' energy: -106.927
flat angles P-C4'-P energy: -68.420
tors. eta vs tors. theta energy: -136.191
Dist. restrs. and SS energy: 2.711 (S_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: 75
Temperature: 1.050000
Total energy: -1459.073595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.073595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.436449 (E_RNA)
where:
Base-Base interactions energy: -990.731
where: short stacking energy: -437.838
Base-Backbone interact. energy: 0.984
local terms energy: -469.689036
where:
bonds (distance) C4'-P energy: -90.332
bonds (distance) P-C4' energy: -100.706
flat angles C4'-P-C4' energy: -97.907
flat angles P-C4'-P energy: -62.336
tors. eta vs tors. theta energy: -118.408
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -1343.089919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.089919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.660786 (E_RNA)
where:
Base-Base interactions energy: -880.878
where: short stacking energy: -420.712
Base-Backbone interact. energy: 3.747
local terms energy: -467.529155
where:
bonds (distance) C4'-P energy: -94.380
bonds (distance) P-C4' energy: -87.923
flat angles C4'-P-C4' energy: -103.739
flat angles P-C4'-P energy: -57.016
tors. eta vs tors. theta energy: -124.472
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: 6, replica: 5
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -1298.412213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.412213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.784825 (E_RNA)
where:
Base-Base interactions energy: -866.303
where: short stacking energy: -358.926
Base-Backbone interact. energy: -1.693
local terms energy: -430.788298
where:
bonds (distance) C4'-P energy: -74.873
bonds (distance) P-C4' energy: -87.251
flat angles C4'-P-C4' energy: -91.345
flat angles P-C4'-P energy: -67.843
tors. eta vs tors. theta energy: -109.475
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -1202.727632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.727632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.299729 (E_RNA)
where:
Base-Base interactions energy: -799.130
where: short stacking energy: -341.209
Base-Backbone interact. energy: -1.343
local terms energy: -403.826490
where:
bonds (distance) C4'-P energy: -94.118
bonds (distance) P-C4' energy: -93.767
flat angles C4'-P-C4' energy: -83.408
flat angles P-C4'-P energy: -47.004
tors. eta vs tors. theta energy: -85.529
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: 8, replica: 2
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -1121.963091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.963091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.735568 (E_RNA)
where:
Base-Base interactions energy: -735.354
where: short stacking energy: -324.434
Base-Backbone interact. energy: -0.845
local terms energy: -387.536384
where:
bonds (distance) C4'-P energy: -74.900
bonds (distance) P-C4' energy: -79.256
flat angles C4'-P-C4' energy: -94.246
flat angles P-C4'-P energy: -48.292
tors. eta vs tors. theta energy: -90.843
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: 9, replica: 3
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -1101.499761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.499761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.076153 (E_RNA)
where:
Base-Base interactions energy: -726.532
where: short stacking energy: -323.875
Base-Backbone interact. energy: -0.873
local terms energy: -375.671327
where:
bonds (distance) C4'-P energy: -73.968
bonds (distance) P-C4' energy: -82.122
flat angles C4'-P-C4' energy: -72.126
flat angles P-C4'-P energy: -66.328
tors. eta vs tors. theta energy: -81.128
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: 10, replica: 6
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -1080.491454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.491454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.114920 (E_RNA)
where:
Base-Base interactions energy: -706.364
where: short stacking energy: -290.034
Base-Backbone interact. energy: 3.286
local terms energy: -379.036381
where:
bonds (distance) C4'-P energy: -85.200
bonds (distance) P-C4' energy: -78.324
flat angles C4'-P-C4' energy: -89.540
flat angles P-C4'-P energy: -39.642
tors. eta vs tors. theta energy: -86.330
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: 8
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -1673.237340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.237340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.212660 (E_RNA)
where:
Base-Base interactions energy: -1133.923
where: short stacking energy: -476.198
Base-Backbone interact. energy: -4.053
local terms energy: -536.237113
where:
bonds (distance) C4'-P energy: -99.664
bonds (distance) P-C4' energy: -101.028
flat angles C4'-P-C4' energy: -115.055
flat angles P-C4'-P energy: -65.597
tors. eta vs tors. theta energy: -154.893
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: 1
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -1576.659227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.659227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.663635 (E_RNA)
where:
Base-Base interactions energy: -1055.665
where: short stacking energy: -473.187
Base-Backbone interact. energy: -1.775
local terms energy: -520.223910
where:
bonds (distance) C4'-P energy: -110.187
bonds (distance) P-C4' energy: -89.762
flat angles C4'-P-C4' energy: -105.868
flat angles P-C4'-P energy: -85.512
tors. eta vs tors. theta energy: -128.895
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -1480.085688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.085688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.194163 (E_RNA)
where:
Base-Base interactions energy: -974.912
where: short stacking energy: -428.507
Base-Backbone interact. energy: -2.929
local terms energy: -503.353450
where:
bonds (distance) C4'-P energy: -101.736
bonds (distance) P-C4' energy: -98.028
flat angles C4'-P-C4' energy: -100.933
flat angles P-C4'-P energy: -70.072
tors. eta vs tors. theta energy: -132.585
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: 4, replica: 7
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -1489.474050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.474050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.867803 (E_RNA)
where:
Base-Base interactions energy: -1016.395
where: short stacking energy: -456.202
Base-Backbone interact. energy: 0.312
local terms energy: -474.784149
where:
bonds (distance) C4'-P energy: -90.676
bonds (distance) P-C4' energy: -91.432
flat angles C4'-P-C4' energy: -94.371
flat angles P-C4'-P energy: -64.204
tors. eta vs tors. theta energy: -134.100
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: 5
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -1303.042581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.042581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.599993 (E_RNA)
where:
Base-Base interactions energy: -859.977
where: short stacking energy: -399.373
Base-Backbone interact. energy: -0.243
local terms energy: -444.380669
where:
bonds (distance) C4'-P energy: -95.358
bonds (distance) P-C4' energy: -74.829
flat angles C4'-P-C4' energy: -94.387
flat angles P-C4'-P energy: -64.306
tors. eta vs tors. theta energy: -115.501
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: 4
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -1274.329984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.329984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.895847 (E_RNA)
where:
Base-Base interactions energy: -833.615
where: short stacking energy: -354.598
Base-Backbone interact. energy: 1.706
local terms energy: -442.986659
where:
bonds (distance) C4'-P energy: -90.203
bonds (distance) P-C4' energy: -100.571
flat angles C4'-P-C4' energy: -87.815
flat angles P-C4'-P energy: -63.024
tors. eta vs tors. theta energy: -101.374
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: 7, replica: 10
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -1252.283313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.283313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.946034 (E_RNA)
where:
Base-Base interactions energy: -826.808
where: short stacking energy: -386.688
Base-Backbone interact. energy: -0.365
local terms energy: -426.772691
where:
bonds (distance) C4'-P energy: -72.171
bonds (distance) P-C4' energy: -92.775
flat angles C4'-P-C4' energy: -102.385
flat angles P-C4'-P energy: -54.072
tors. eta vs tors. theta energy: -105.370
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: 8, replica: 2
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -1120.582572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.582572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.631520 (E_RNA)
where:
Base-Base interactions energy: -756.912
where: short stacking energy: -334.624
Base-Backbone interact. energy: 0.909
local terms energy: -366.628283
where:
bonds (distance) C4'-P energy: -79.031
bonds (distance) P-C4' energy: -76.471
flat angles C4'-P-C4' energy: -80.015
flat angles P-C4'-P energy: -51.987
tors. eta vs tors. theta energy: -79.124
Dist. restrs. and SS energy: 2.049 (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: 6
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -1076.043462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.043462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.752221 (E_RNA)
where:
Base-Base interactions energy: -672.531
where: short stacking energy: -301.408
Base-Backbone interact. energy: -0.334
local terms energy: -406.887481
where:
bonds (distance) C4'-P energy: -87.884
bonds (distance) P-C4' energy: -89.985
flat angles C4'-P-C4' energy: -82.965
flat angles P-C4'-P energy: -66.184
tors. eta vs tors. theta energy: -79.869
Dist. restrs. and SS energy: 3.709 (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: 3
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -1049.005627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.005627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.109552 (E_RNA)
where:
Base-Base interactions energy: -670.534
where: short stacking energy: -295.371
Base-Backbone interact. energy: 0.410
local terms energy: -379.985517
where:
bonds (distance) C4'-P energy: -92.171
bonds (distance) P-C4' energy: -86.627
flat angles C4'-P-C4' energy: -71.132
flat angles P-C4'-P energy: -59.698
tors. eta vs tors. theta energy: -70.358
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: 1, replica: 8
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -1690.681140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.681140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.326263 (E_RNA)
where:
Base-Base interactions energy: -1143.311
where: short stacking energy: -498.017
Base-Backbone interact. energy: 0.658
local terms energy: -549.673028
where:
bonds (distance) C4'-P energy: -94.798
bonds (distance) P-C4' energy: -100.834
flat angles C4'-P-C4' energy: -114.489
flat angles P-C4'-P energy: -81.930
tors. eta vs tors. theta energy: -157.622
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -1553.726354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.726354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.285385 (E_RNA)
where:
Base-Base interactions energy: -1033.106
where: short stacking energy: -451.264
Base-Backbone interact. energy: -2.260
local terms energy: -518.919640
where:
bonds (distance) C4'-P energy: -104.478
bonds (distance) P-C4' energy: -100.727
flat angles C4'-P-C4' energy: -111.046
flat angles P-C4'-P energy: -70.055
tors. eta vs tors. theta energy: -132.615
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -1454.316396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1454.316396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.775478 (E_RNA)
where:
Base-Base interactions energy: -970.828
where: short stacking energy: -400.377
Base-Backbone interact. energy: -0.493
local terms energy: -483.454418
where:
bonds (distance) C4'-P energy: -93.987
bonds (distance) P-C4' energy: -91.812
flat angles C4'-P-C4' energy: -112.372
flat angles P-C4'-P energy: -67.935
tors. eta vs tors. theta energy: -117.348
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: 7
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -1456.468341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1456.468341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.987936 (E_RNA)
where:
Base-Base interactions energy: -954.438
where: short stacking energy: -431.822
Base-Backbone interact. energy: -2.803
local terms energy: -500.747168
where:
bonds (distance) C4'-P energy: -89.852
bonds (distance) P-C4' energy: -101.296
flat angles C4'-P-C4' energy: -113.433
flat angles P-C4'-P energy: -67.322
tors. eta vs tors. theta energy: -128.845
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: 5, replica: 5
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -1317.091058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.091058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.353259 (E_RNA)
where:
Base-Base interactions energy: -854.295
where: short stacking energy: -374.303
Base-Backbone interact. energy: -1.798
local terms energy: -462.259939
where:
bonds (distance) C4'-P energy: -90.976
bonds (distance) P-C4' energy: -91.906
flat angles C4'-P-C4' energy: -100.642
flat angles P-C4'-P energy: -68.108
tors. eta vs tors. theta energy: -110.628
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: 6, replica: 10
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -1307.359230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.359230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.345505 (E_RNA)
where:
Base-Base interactions energy: -859.363
where: short stacking energy: -386.134
Base-Backbone interact. energy: -1.529
local terms energy: -449.453035
where:
bonds (distance) C4'-P energy: -84.089
bonds (distance) P-C4' energy: -88.840
flat angles C4'-P-C4' energy: -95.227
flat angles P-C4'-P energy: -64.411
tors. eta vs tors. theta energy: -116.886
Dist. restrs. and SS energy: 2.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -1228.835630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.835630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.921676 (E_RNA)
where:
Base-Base interactions energy: -813.151
where: short stacking energy: -359.133
Base-Backbone interact. energy: -1.060
local terms energy: -415.710720
where:
bonds (distance) C4'-P energy: -75.664
bonds (distance) P-C4' energy: -91.603
flat angles C4'-P-C4' energy: -95.486
flat angles P-C4'-P energy: -50.166
tors. eta vs tors. theta energy: -102.792
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: 8, replica: 2
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -1136.632509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.632509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.004341 (E_RNA)
where:
Base-Base interactions energy: -759.846
where: short stacking energy: -334.718
Base-Backbone interact. energy: 1.126
local terms energy: -379.283650
where:
bonds (distance) C4'-P energy: -91.978
bonds (distance) P-C4' energy: -89.330
flat angles C4'-P-C4' energy: -77.728
flat angles P-C4'-P energy: -42.771
tors. eta vs tors. theta energy: -77.476
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: 9, replica: 6
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -1079.540047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.540047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.424479 (E_RNA)
where:
Base-Base interactions energy: -694.850
where: short stacking energy: -286.849
Base-Backbone interact. energy: -2.235
local terms energy: -384.339302
where:
bonds (distance) C4'-P energy: -88.781
bonds (distance) P-C4' energy: -87.276
flat angles C4'-P-C4' energy: -65.694
flat angles P-C4'-P energy: -57.516
tors. eta vs tors. theta energy: -85.071
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -1054.870389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.870389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.692882 (E_RNA)
where:
Base-Base interactions energy: -710.807
where: short stacking energy: -295.487
Base-Backbone interact. energy: 3.218
local terms energy: -348.103425
where:
bonds (distance) C4'-P energy: -74.116
bonds (distance) P-C4' energy: -79.473
flat angles C4'-P-C4' energy: -83.565
flat angles P-C4'-P energy: -37.277
tors. eta vs tors. theta energy: -73.673
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: 78
Temperature: 0.900000
Total energy: -1700.460154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.460154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1701.283373 (E_RNA)
where:
Base-Base interactions energy: -1156.820
where: short stacking energy: -479.168
Base-Backbone interact. energy: 1.756
local terms energy: -546.218833
where:
bonds (distance) C4'-P energy: -103.764
bonds (distance) P-C4' energy: -101.429
flat angles C4'-P-C4' energy: -118.226
flat angles P-C4'-P energy: -73.935
tors. eta vs tors. theta energy: -148.865
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: 2, replica: 1
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -1569.826464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.826464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.577455 (E_RNA)
where:
Base-Base interactions energy: -1080.125
where: short stacking energy: -464.959
Base-Backbone interact. energy: -1.442
local terms energy: -490.009505
where:
bonds (distance) C4'-P energy: -104.068
bonds (distance) P-C4' energy: -82.106
flat angles C4'-P-C4' energy: -107.640
flat angles P-C4'-P energy: -69.164
tors. eta vs tors. theta energy: -127.032
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -1553.664783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.664783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.190636 (E_RNA)
where:
Base-Base interactions energy: -1064.093
where: short stacking energy: -473.838
Base-Backbone interact. energy: -1.961
local terms energy: -488.137041
where:
bonds (distance) C4'-P energy: -88.544
bonds (distance) P-C4' energy: -91.648
flat angles C4'-P-C4' energy: -103.098
flat angles P-C4'-P energy: -67.502
tors. eta vs tors. theta energy: -137.345
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -1441.691410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.691410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.861422 (E_RNA)
where:
Base-Base interactions energy: -974.426
where: short stacking energy: -414.070
Base-Backbone interact. energy: -0.895
local terms energy: -467.540848
where:
bonds (distance) C4'-P energy: -77.379
bonds (distance) P-C4' energy: -101.005
flat angles C4'-P-C4' energy: -99.544
flat angles P-C4'-P energy: -65.408
tors. eta vs tors. theta energy: -124.206
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: 5, replica: 5
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -1315.198467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.198467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.071007 (E_RNA)
where:
Base-Base interactions energy: -898.248
where: short stacking energy: -384.139
Base-Backbone interact. energy: -0.327
local terms energy: -417.495690
where:
bonds (distance) C4'-P energy: -85.976
bonds (distance) P-C4' energy: -80.072
flat angles C4'-P-C4' energy: -82.131
flat angles P-C4'-P energy: -68.190
tors. eta vs tors. theta energy: -101.127
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: 10
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -1334.774499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.774499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.149257 (E_RNA)
where:
Base-Base interactions energy: -875.344
where: short stacking energy: -391.174
Base-Backbone interact. energy: -0.523
local terms energy: -460.281935
where:
bonds (distance) C4'-P energy: -98.432
bonds (distance) P-C4' energy: -84.529
flat angles C4'-P-C4' energy: -104.285
flat angles P-C4'-P energy: -55.266
tors. eta vs tors. theta energy: -117.770
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: 7, replica: 2
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -1242.079587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.079587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.871466 (E_RNA)
where:
Base-Base interactions energy: -843.824
where: short stacking energy: -360.826
Base-Backbone interact. energy: 1.929
local terms energy: -400.976227
where:
bonds (distance) C4'-P energy: -68.608
bonds (distance) P-C4' energy: -73.680
flat angles C4'-P-C4' energy: -104.279
flat angles P-C4'-P energy: -52.660
tors. eta vs tors. theta energy: -101.749
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: 4
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -1134.659538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.659538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.977572 (E_RNA)
where:
Base-Base interactions energy: -751.684
where: short stacking energy: -325.147
Base-Backbone interact. energy: 2.877
local terms energy: -387.170153
where:
bonds (distance) C4'-P energy: -78.134
bonds (distance) P-C4' energy: -81.231
flat angles C4'-P-C4' energy: -86.046
flat angles P-C4'-P energy: -54.359
tors. eta vs tors. theta energy: -87.400
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: 3
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -1088.317128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.317128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.972248 (E_RNA)
where:
Base-Base interactions energy: -713.967
where: short stacking energy: -302.967
Base-Backbone interact. energy: 0.200
local terms energy: -376.204741
where:
bonds (distance) C4'-P energy: -82.394
bonds (distance) P-C4' energy: -71.262
flat angles C4'-P-C4' energy: -86.609
flat angles P-C4'-P energy: -62.674
tors. eta vs tors. theta energy: -73.265
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: 6
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -1072.199848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.199848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.584585 (E_RNA)
where:
Base-Base interactions energy: -703.596
where: short stacking energy: -281.852
Base-Backbone interact. energy: -1.593
local terms energy: -368.395560
where:
bonds (distance) C4'-P energy: -79.552
bonds (distance) P-C4' energy: -82.673
flat angles C4'-P-C4' energy: -82.942
flat angles P-C4'-P energy: -52.228
tors. eta vs tors. theta energy: -70.999
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: 79
Temperature: 0.900000
Total energy: -1692.135921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.135921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.418794 (E_RNA)
where:
Base-Base interactions energy: -1165.115
where: short stacking energy: -496.555
Base-Backbone interact. energy: -2.914
local terms energy: -525.390025
where:
bonds (distance) C4'-P energy: -88.437
bonds (distance) P-C4' energy: -101.224
flat angles C4'-P-C4' energy: -114.013
flat angles P-C4'-P energy: -73.491
tors. eta vs tors. theta energy: -148.225
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: 2, replica: 1
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -1587.543534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1587.543534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.854058 (E_RNA)
where:
Base-Base interactions energy: -1075.588
where: short stacking energy: -487.028
Base-Backbone interact. energy: 1.564
local terms energy: -514.830770
where:
bonds (distance) C4'-P energy: -106.541
bonds (distance) P-C4' energy: -98.509
flat angles C4'-P-C4' energy: -105.509
flat angles P-C4'-P energy: -58.079
tors. eta vs tors. theta energy: -146.193
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: 3, replica: 7
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -1531.170272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.170272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.878619 (E_RNA)
where:
Base-Base interactions energy: -1046.380
where: short stacking energy: -462.507
Base-Backbone interact. energy: -1.308
local terms energy: -485.190723
where:
bonds (distance) C4'-P energy: -98.025
bonds (distance) P-C4' energy: -92.212
flat angles C4'-P-C4' energy: -99.221
flat angles P-C4'-P energy: -59.481
tors. eta vs tors. theta energy: -136.253
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: 4, replica: 9
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -1452.051686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1452.051686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1453.741155 (E_RNA)
where:
Base-Base interactions energy: -994.989
where: short stacking energy: -403.436
Base-Backbone interact. energy: -1.581
local terms energy: -457.171513
where:
bonds (distance) C4'-P energy: -89.140
bonds (distance) P-C4' energy: -93.110
flat angles C4'-P-C4' energy: -97.482
flat angles P-C4'-P energy: -59.734
tors. eta vs tors. theta energy: -117.705
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -1318.284111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.284111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.111966 (E_RNA)
where:
Base-Base interactions energy: -877.187
where: short stacking energy: -397.149
Base-Backbone interact. energy: -1.483
local terms energy: -441.442489
where:
bonds (distance) C4'-P energy: -82.965
bonds (distance) P-C4' energy: -92.215
flat angles C4'-P-C4' energy: -95.820
flat angles P-C4'-P energy: -57.027
tors. eta vs tors. theta energy: -113.415
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: 6, replica: 2
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -1273.576434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.576434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.419079 (E_RNA)
where:
Base-Base interactions energy: -841.642
where: short stacking energy: -370.886
Base-Backbone interact. energy: -1.855
local terms energy: -430.922692
where:
bonds (distance) C4'-P energy: -83.489
bonds (distance) P-C4' energy: -88.900
flat angles C4'-P-C4' energy: -101.625
flat angles P-C4'-P energy: -60.137
tors. eta vs tors. theta energy: -96.772
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -1273.285742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.285742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.796305 (E_RNA)
where:
Base-Base interactions energy: -867.969
where: short stacking energy: -363.202
Base-Backbone interact. energy: -1.755
local terms energy: -404.072613
where:
bonds (distance) C4'-P energy: -87.528
bonds (distance) P-C4' energy: -71.544
flat angles C4'-P-C4' energy: -95.022
flat angles P-C4'-P energy: -53.520
tors. eta vs tors. theta energy: -96.458
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: 8, replica: 4
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -1147.769199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.769199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.256128 (E_RNA)
where:
Base-Base interactions energy: -745.070
where: short stacking energy: -319.896
Base-Backbone interact. energy: 1.652
local terms energy: -405.838691
where:
bonds (distance) C4'-P energy: -78.513
bonds (distance) P-C4' energy: -90.481
flat angles C4'-P-C4' energy: -86.219
flat angles P-C4'-P energy: -67.762
tors. eta vs tors. theta energy: -82.863
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: 9, replica: 3
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -1094.134921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.134921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.713803 (E_RNA)
where:
Base-Base interactions energy: -739.636
where: short stacking energy: -329.595
Base-Backbone interact. energy: -0.960
local terms energy: -355.118361
where:
bonds (distance) C4'-P energy: -54.975
bonds (distance) P-C4' energy: -82.726
flat angles C4'-P-C4' energy: -90.443
flat angles P-C4'-P energy: -48.166
tors. eta vs tors. theta energy: -78.808
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: 10, replica: 6
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -1041.029488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.029488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.337199 (E_RNA)
where:
Base-Base interactions energy: -695.750
where: short stacking energy: -286.215
Base-Backbone interact. energy: -0.120
local terms energy: -347.467837
where:
bonds (distance) C4'-P energy: -66.958
bonds (distance) P-C4' energy: -66.444
flat angles C4'-P-C4' energy: -82.571
flat angles P-C4'-P energy: -61.338
tors. eta vs tors. theta energy: -70.157
Dist. restrs. and SS energy: 2.308 (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: 8
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -1691.776026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.776026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.515600 (E_RNA)
where:
Base-Base interactions energy: -1168.473
where: short stacking energy: -486.478
Base-Backbone interact. energy: -1.053
local terms energy: -522.989423
where:
bonds (distance) C4'-P energy: -99.093
bonds (distance) P-C4' energy: -100.527
flat angles C4'-P-C4' energy: -102.699
flat angles P-C4'-P energy: -69.033
tors. eta vs tors. theta energy: -151.637
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: 2, replica: 1
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -1563.095801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.095801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.068621 (E_RNA)
where:
Base-Base interactions energy: -1065.600
where: short stacking energy: -471.833
Base-Backbone interact. energy: -0.428
local terms energy: -498.040402
where:
bonds (distance) C4'-P energy: -90.581
bonds (distance) P-C4' energy: -93.989
flat angles C4'-P-C4' energy: -109.061
flat angles P-C4'-P energy: -67.752
tors. eta vs tors. theta energy: -136.658
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -1555.645077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.645077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.666992 (E_RNA)
where:
Base-Base interactions energy: -1063.342
where: short stacking energy: -450.448
Base-Backbone interact. energy: 0.605
local terms energy: -493.930653
where:
bonds (distance) C4'-P energy: -85.111
bonds (distance) P-C4' energy: -95.181
flat angles C4'-P-C4' energy: -105.866
flat angles P-C4'-P energy: -81.238
tors. eta vs tors. theta energy: -126.535
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: 9
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -1468.816074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.816074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.700801 (E_RNA)
where:
Base-Base interactions energy: -998.482
where: short stacking energy: -417.565
Base-Backbone interact. energy: -1.422
local terms energy: -469.797174
where:
bonds (distance) C4'-P energy: -85.829
bonds (distance) P-C4' energy: -103.622
flat angles C4'-P-C4' energy: -87.204
flat angles P-C4'-P energy: -63.543
tors. eta vs tors. theta energy: -129.599
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: 5, replica: 5
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -1333.708310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.708310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.526153 (E_RNA)
where:
Base-Base interactions energy: -895.705
where: short stacking energy: -397.160
Base-Backbone interact. energy: -2.326
local terms energy: -436.495212
where:
bonds (distance) C4'-P energy: -85.349
bonds (distance) P-C4' energy: -81.480
flat angles C4'-P-C4' energy: -93.911
flat angles P-C4'-P energy: -63.892
tors. eta vs tors. theta energy: -111.864
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: 6, replica: 2
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -1292.579034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.579034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.492303 (E_RNA)
where:
Base-Base interactions energy: -861.813
where: short stacking energy: -354.928
Base-Backbone interact. energy: -0.799
local terms energy: -430.880719
where:
bonds (distance) C4'-P energy: -93.950
bonds (distance) P-C4' energy: -87.073
flat angles C4'-P-C4' energy: -99.021
flat angles P-C4'-P energy: -54.370
tors. eta vs tors. theta energy: -96.467
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: 7, replica: 10
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -1292.116250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.116250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.829472 (E_RNA)
where:
Base-Base interactions energy: -847.711
where: short stacking energy: -375.129
Base-Backbone interact. energy: -1.302
local terms energy: -445.817261
where:
bonds (distance) C4'-P energy: -81.231
bonds (distance) P-C4' energy: -92.195
flat angles C4'-P-C4' energy: -88.274
flat angles P-C4'-P energy: -77.098
tors. eta vs tors. theta energy: -107.019
Dist. restrs. and SS energy: 2.713 (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: 4
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -1132.895217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.895217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.504298 (E_RNA)
where:
Base-Base interactions energy: -727.976
where: short stacking energy: -315.245
Base-Backbone interact. energy: -1.261
local terms energy: -405.267298
where:
bonds (distance) C4'-P energy: -85.052
bonds (distance) P-C4' energy: -90.824
flat angles C4'-P-C4' energy: -82.370
flat angles P-C4'-P energy: -54.817
tors. eta vs tors. theta energy: -92.206
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: 3
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -1186.157537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.157537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.300405 (E_RNA)
where:
Base-Base interactions energy: -748.137
where: short stacking energy: -319.979
Base-Backbone interact. energy: -0.991
local terms energy: -439.172787
where:
bonds (distance) C4'-P energy: -91.615
bonds (distance) P-C4' energy: -85.611
flat angles C4'-P-C4' energy: -95.790
flat angles P-C4'-P energy: -72.477
tors. eta vs tors. theta energy: -93.680
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: 10, replica: 6
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -1048.886220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.886220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.764459 (E_RNA)
where:
Base-Base interactions energy: -686.342
where: short stacking energy: -294.710
Base-Backbone interact. energy: -0.795
local terms energy: -362.627450
where:
bonds (distance) C4'-P energy: -77.336
bonds (distance) P-C4' energy: -77.068
flat angles C4'-P-C4' energy: -90.477
flat angles P-C4'-P energy: -47.398
tors. eta vs tors. theta energy: -70.348
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: 1, replica: 8
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -1685.878115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.878115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1687.502915 (E_RNA)
where:
Base-Base interactions energy: -1134.881
where: short stacking energy: -498.943
Base-Backbone interact. energy: -4.247
local terms energy: -548.374986
where:
bonds (distance) C4'-P energy: -96.985
bonds (distance) P-C4' energy: -99.810
flat angles C4'-P-C4' energy: -115.075
flat angles P-C4'-P energy: -80.578
tors. eta vs tors. theta energy: -155.926
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: 7
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -1610.121980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.121980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.111481 (E_RNA)
where:
Base-Base interactions energy: -1092.316
where: short stacking energy: -481.502
Base-Backbone interact. energy: -2.987
local terms energy: -515.808528
where:
bonds (distance) C4'-P energy: -83.669
bonds (distance) P-C4' energy: -96.968
flat angles C4'-P-C4' energy: -113.318
flat angles P-C4'-P energy: -78.305
tors. eta vs tors. theta energy: -143.550
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: 3, replica: 1
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -1494.301469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.301469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1494.724839 (E_RNA)
where:
Base-Base interactions energy: -996.548
where: short stacking energy: -447.623
Base-Backbone interact. energy: -1.561
local terms energy: -496.615154
where:
bonds (distance) C4'-P energy: -91.932
bonds (distance) P-C4' energy: -95.574
flat angles C4'-P-C4' energy: -107.795
flat angles P-C4'-P energy: -62.727
tors. eta vs tors. theta energy: -138.588
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -1498.005110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.005110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.860431 (E_RNA)
where:
Base-Base interactions energy: -1007.658
where: short stacking energy: -451.487
Base-Backbone interact. energy: -0.935
local terms energy: -490.267366
where:
bonds (distance) C4'-P energy: -82.372
bonds (distance) P-C4' energy: -80.710
flat angles C4'-P-C4' energy: -106.847
flat angles P-C4'-P energy: -76.258
tors. eta vs tors. theta energy: -144.080
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: 5, replica: 5
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -1330.144396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.144396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.569798 (E_RNA)
where:
Base-Base interactions energy: -881.824
where: short stacking energy: -376.865
Base-Backbone interact. energy: -0.944
local terms energy: -447.801881
where:
bonds (distance) C4'-P energy: -91.033
bonds (distance) P-C4' energy: -86.306
flat angles C4'-P-C4' energy: -91.594
flat angles P-C4'-P energy: -63.461
tors. eta vs tors. theta energy: -115.407
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -1278.489903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.489903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.090334 (E_RNA)
where:
Base-Base interactions energy: -851.934
where: short stacking energy: -367.281
Base-Backbone interact. energy: -1.607
local terms energy: -426.550167
where:
bonds (distance) C4'-P energy: -81.446
bonds (distance) P-C4' energy: -86.627
flat angles C4'-P-C4' energy: -92.264
flat angles P-C4'-P energy: -64.588
tors. eta vs tors. theta energy: -101.626
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: 7, replica: 10
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -1253.460527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.460527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.371523 (E_RNA)
where:
Base-Base interactions energy: -828.004
where: short stacking energy: -343.079
Base-Backbone interact. energy: -0.757
local terms energy: -425.610863
where:
bonds (distance) C4'-P energy: -86.600
bonds (distance) P-C4' energy: -88.169
flat angles C4'-P-C4' energy: -79.257
flat angles P-C4'-P energy: -62.646
tors. eta vs tors. theta energy: -108.939
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: 8, replica: 4
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -1129.881220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.881220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.671908 (E_RNA)
where:
Base-Base interactions energy: -746.058
where: short stacking energy: -329.813
Base-Backbone interact. energy: 0.122
local terms energy: -384.735536
where:
bonds (distance) C4'-P energy: -69.931
bonds (distance) P-C4' energy: -69.061
flat angles C4'-P-C4' energy: -95.568
flat angles P-C4'-P energy: -57.573
tors. eta vs tors. theta energy: -92.603
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: 9, replica: 3
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -1111.642562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.642562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.618197 (E_RNA)
where:
Base-Base interactions energy: -730.184
where: short stacking energy: -316.306
Base-Backbone interact. energy: -0.495
local terms energy: -381.939065
where:
bonds (distance) C4'-P energy: -65.549
bonds (distance) P-C4' energy: -102.315
flat angles C4'-P-C4' energy: -73.589
flat angles P-C4'-P energy: -57.065
tors. eta vs tors. theta energy: -83.421
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: 10, replica: 6
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -1028.950641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.950641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.261644 (E_RNA)
where:
Base-Base interactions energy: -658.199
where: short stacking energy: -288.582
Base-Backbone interact. energy: -1.753
local terms energy: -370.309660
where:
bonds (distance) C4'-P energy: -77.207
bonds (distance) P-C4' energy: -84.830
flat angles C4'-P-C4' energy: -85.181
flat angles P-C4'-P energy: -48.470
tors. eta vs tors. theta energy: -74.623
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: 1, replica: 8
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -1680.511852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.511852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.545615 (E_RNA)
where:
Base-Base interactions energy: -1142.732
where: short stacking energy: -502.586
Base-Backbone interact. energy: 1.294
local terms energy: -540.107367
where:
bonds (distance) C4'-P energy: -79.404
bonds (distance) P-C4' energy: -110.831
flat angles C4'-P-C4' energy: -117.031
flat angles P-C4'-P energy: -77.110
tors. eta vs tors. theta energy: -155.732
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: 2, replica: 7
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -1607.044172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.044172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.273605 (E_RNA)
where:
Base-Base interactions energy: -1086.989
where: short stacking energy: -482.114
Base-Backbone interact. energy: -0.755
local terms energy: -520.529121
where:
bonds (distance) C4'-P energy: -95.243
bonds (distance) P-C4' energy: -100.766
flat angles C4'-P-C4' energy: -104.380
flat angles P-C4'-P energy: -74.442
tors. eta vs tors. theta energy: -145.698
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: 9
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -1532.735428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.735428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.069097 (E_RNA)
where:
Base-Base interactions energy: -1030.840
where: short stacking energy: -478.442
Base-Backbone interact. energy: -0.228
local terms energy: -503.000486
where:
bonds (distance) C4'-P energy: -91.896
bonds (distance) P-C4' energy: -92.803
flat angles C4'-P-C4' energy: -113.274
flat angles P-C4'-P energy: -66.070
tors. eta vs tors. theta energy: -138.957
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: 4, replica: 1
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -1422.549614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.549614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.869434 (E_RNA)
where:
Base-Base interactions energy: -963.927
where: short stacking energy: -404.461
Base-Backbone interact. energy: 0.278
local terms energy: -460.221243
where:
bonds (distance) C4'-P energy: -75.766
bonds (distance) P-C4' energy: -96.841
flat angles C4'-P-C4' energy: -105.075
flat angles P-C4'-P energy: -70.318
tors. eta vs tors. theta energy: -112.221
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: 5
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -1329.283291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.283291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.600493 (E_RNA)
where:
Base-Base interactions energy: -901.727
where: short stacking energy: -402.783
Base-Backbone interact. energy: -2.431
local terms energy: -426.441846
where:
bonds (distance) C4'-P energy: -81.018
bonds (distance) P-C4' energy: -80.367
flat angles C4'-P-C4' energy: -93.152
flat angles P-C4'-P energy: -54.957
tors. eta vs tors. theta energy: -116.948
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: 2
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -1269.147201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.147201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.132634 (E_RNA)
where:
Base-Base interactions energy: -848.534
where: short stacking energy: -370.603
Base-Backbone interact. energy: -3.344
local terms energy: -418.254313
where:
bonds (distance) C4'-P energy: -75.242
bonds (distance) P-C4' energy: -93.634
flat angles C4'-P-C4' energy: -86.623
flat angles P-C4'-P energy: -62.754
tors. eta vs tors. theta energy: -100.001
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: 10
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -1239.950031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.950031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.335656 (E_RNA)
where:
Base-Base interactions energy: -839.358
where: short stacking energy: -369.533
Base-Backbone interact. energy: -0.303
local terms energy: -401.673767
where:
bonds (distance) C4'-P energy: -81.421
bonds (distance) P-C4' energy: -72.440
flat angles C4'-P-C4' energy: -90.540
flat angles P-C4'-P energy: -45.411
tors. eta vs tors. theta energy: -111.862
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: 4
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -1131.090025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.090025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.062991 (E_RNA)
where:
Base-Base interactions energy: -743.615
where: short stacking energy: -323.079
Base-Backbone interact. energy: 2.099
local terms energy: -391.547348
where:
bonds (distance) C4'-P energy: -74.017
bonds (distance) P-C4' energy: -81.009
flat angles C4'-P-C4' energy: -92.280
flat angles P-C4'-P energy: -56.956
tors. eta vs tors. theta energy: -87.286
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: 3
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -1075.148627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.148627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.453724 (E_RNA)
where:
Base-Base interactions energy: -702.217
where: short stacking energy: -300.607
Base-Backbone interact. energy: 0.668
local terms energy: -374.904573
where:
bonds (distance) C4'-P energy: -85.108
bonds (distance) P-C4' energy: -77.005
flat angles C4'-P-C4' energy: -71.058
flat angles P-C4'-P energy: -54.245
tors. eta vs tors. theta energy: -87.489
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: 6
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -999.327079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.327079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.404576 (E_RNA)
where:
Base-Base interactions energy: -658.288
where: short stacking energy: -289.509
Base-Backbone interact. energy: -1.126
local terms energy: -343.990349
where:
bonds (distance) C4'-P energy: -72.745
bonds (distance) P-C4' energy: -79.829
flat angles C4'-P-C4' energy: -73.954
flat angles P-C4'-P energy: -47.103
tors. eta vs tors. theta energy: -70.359
Dist. restrs. and SS energy: 4.077 (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: 83
Temperature: 0.900000
Total energy: -1697.493792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.493792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.627123 (E_RNA)
where:
Base-Base interactions energy: -1157.711
where: short stacking energy: -484.796
Base-Backbone interact. energy: -1.395
local terms energy: -539.520801
where:
bonds (distance) C4'-P energy: -94.174
bonds (distance) P-C4' energy: -95.340
flat angles C4'-P-C4' energy: -118.592
flat angles P-C4'-P energy: -78.764
tors. eta vs tors. theta energy: -152.651
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: 2, replica: 9
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -1600.337005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.337005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.630746 (E_RNA)
where:
Base-Base interactions energy: -1100.993
where: short stacking energy: -483.883
Base-Backbone interact. energy: -2.786
local terms energy: -496.851348
where:
bonds (distance) C4'-P energy: -87.840
bonds (distance) P-C4' energy: -98.151
flat angles C4'-P-C4' energy: -102.748
flat angles P-C4'-P energy: -70.071
tors. eta vs tors. theta energy: -138.042
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -1579.421723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.421723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.222828 (E_RNA)
where:
Base-Base interactions energy: -1076.234
where: short stacking energy: -465.629
Base-Backbone interact. energy: -0.758
local terms energy: -504.230056
where:
bonds (distance) C4'-P energy: -96.876
bonds (distance) P-C4' energy: -100.365
flat angles C4'-P-C4' energy: -95.630
flat angles P-C4'-P energy: -68.823
tors. eta vs tors. theta energy: -142.536
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: 4, replica: 1
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -1432.696765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.696765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.673224 (E_RNA)
where:
Base-Base interactions energy: -962.599
where: short stacking energy: -407.564
Base-Backbone interact. energy: -1.825
local terms energy: -469.249080
where:
bonds (distance) C4'-P energy: -91.885
bonds (distance) P-C4' energy: -96.179
flat angles C4'-P-C4' energy: -98.790
flat angles P-C4'-P energy: -61.239
tors. eta vs tors. theta energy: -121.157
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: 5, replica: 5
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -1317.468307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.468307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.279394 (E_RNA)
where:
Base-Base interactions energy: -859.591
where: short stacking energy: -361.007
Base-Backbone interact. energy: -0.604
local terms energy: -458.084363
where:
bonds (distance) C4'-P energy: -88.956
bonds (distance) P-C4' energy: -97.815
flat angles C4'-P-C4' energy: -95.217
flat angles P-C4'-P energy: -72.464
tors. eta vs tors. theta energy: -103.632
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: 10
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -1284.725706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.725706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.348282 (E_RNA)
where:
Base-Base interactions energy: -866.798
where: short stacking energy: -373.968
Base-Backbone interact. energy: -1.612
local terms energy: -416.938517
where:
bonds (distance) C4'-P energy: -73.745
bonds (distance) P-C4' energy: -76.820
flat angles C4'-P-C4' energy: -97.644
flat angles P-C4'-P energy: -68.353
tors. eta vs tors. theta energy: -100.377
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: 2
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -1266.425491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.425491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.219403 (E_RNA)
where:
Base-Base interactions energy: -843.035
where: short stacking energy: -368.337
Base-Backbone interact. energy: -2.069
local terms energy: -422.114423
where:
bonds (distance) C4'-P energy: -78.592
bonds (distance) P-C4' energy: -79.230
flat angles C4'-P-C4' energy: -96.258
flat angles P-C4'-P energy: -57.328
tors. eta vs tors. theta energy: -110.706
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: 8, replica: 3
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -1127.737226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.737226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.948373 (E_RNA)
where:
Base-Base interactions energy: -730.035
where: short stacking energy: -310.539
Base-Backbone interact. energy: -0.889
local terms energy: -399.025110
where:
bonds (distance) C4'-P energy: -84.740
bonds (distance) P-C4' energy: -79.196
flat angles C4'-P-C4' energy: -83.973
flat angles P-C4'-P energy: -67.662
tors. eta vs tors. theta energy: -83.453
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: 9, replica: 4
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -1111.046159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.046159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.281593 (E_RNA)
where:
Base-Base interactions energy: -718.098
where: short stacking energy: -319.678
Base-Backbone interact. energy: 1.782
local terms energy: -395.965710
where:
bonds (distance) C4'-P energy: -77.405
bonds (distance) P-C4' energy: -101.432
flat angles C4'-P-C4' energy: -81.553
flat angles P-C4'-P energy: -52.331
tors. eta vs tors. theta energy: -83.244
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: 6
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -1009.680123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.680123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.729652 (E_RNA)
where:
Base-Base interactions energy: -642.885
where: short stacking energy: -285.711
Base-Backbone interact. energy: -0.856
local terms energy: -366.987724
where:
bonds (distance) C4'-P energy: -80.832
bonds (distance) P-C4' energy: -80.024
flat angles C4'-P-C4' energy: -78.310
flat angles P-C4'-P energy: -56.316
tors. eta vs tors. theta energy: -71.506
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: 1, replica: 8
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1685.456434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.456434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.884484 (E_RNA)
where:
Base-Base interactions energy: -1154.516
where: short stacking energy: -493.437
Base-Backbone interact. energy: 0.714
local terms energy: -533.082752
where:
bonds (distance) C4'-P energy: -107.603
bonds (distance) P-C4' energy: -95.287
flat angles C4'-P-C4' energy: -100.705
flat angles P-C4'-P energy: -81.772
tors. eta vs tors. theta energy: -147.715
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: 2, replica: 9
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -1613.416012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.416012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.898740 (E_RNA)
where:
Base-Base interactions energy: -1100.181
where: short stacking energy: -490.157
Base-Backbone interact. energy: -0.726
local terms energy: -513.992191
where:
bonds (distance) C4'-P energy: -88.067
bonds (distance) P-C4' energy: -91.580
flat angles C4'-P-C4' energy: -108.713
flat angles P-C4'-P energy: -80.099
tors. eta vs tors. theta energy: -145.534
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: 3, replica: 7
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -1556.612540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.612540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.645309 (E_RNA)
where:
Base-Base interactions energy: -1059.335
where: short stacking energy: -447.093
Base-Backbone interact. energy: -2.419
local terms energy: -495.891300
where:
bonds (distance) C4'-P energy: -91.091
bonds (distance) P-C4' energy: -102.981
flat angles C4'-P-C4' energy: -102.584
flat angles P-C4'-P energy: -77.036
tors. eta vs tors. theta energy: -122.199
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: 1
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -1445.575902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.575902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1446.844901 (E_RNA)
where:
Base-Base interactions energy: -967.354
where: short stacking energy: -424.139
Base-Backbone interact. energy: -0.640
local terms energy: -478.850735
where:
bonds (distance) C4'-P energy: -98.007
bonds (distance) P-C4' energy: -92.550
flat angles C4'-P-C4' energy: -95.196
flat angles P-C4'-P energy: -66.633
tors. eta vs tors. theta energy: -126.465
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: 10
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -1304.344105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.344105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.879552 (E_RNA)
where:
Base-Base interactions energy: -857.482
where: short stacking energy: -376.653
Base-Backbone interact. energy: -3.199
local terms energy: -445.199089
where:
bonds (distance) C4'-P energy: -79.916
bonds (distance) P-C4' energy: -95.392
flat angles C4'-P-C4' energy: -102.090
flat angles P-C4'-P energy: -65.064
tors. eta vs tors. theta energy: -102.736
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: 5
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -1259.320478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.320478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.592202 (E_RNA)
where:
Base-Base interactions energy: -855.148
where: short stacking energy: -367.916
Base-Backbone interact. energy: -2.391
local terms energy: -403.053559
where:
bonds (distance) C4'-P energy: -77.568
bonds (distance) P-C4' energy: -80.638
flat angles C4'-P-C4' energy: -84.824
flat angles P-C4'-P energy: -53.135
tors. eta vs tors. theta energy: -106.888
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: 7, replica: 2
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -1235.496529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.496529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.236484 (E_RNA)
where:
Base-Base interactions energy: -824.433
where: short stacking energy: -350.557
Base-Backbone interact. energy: 0.012
local terms energy: -411.815570
where:
bonds (distance) C4'-P energy: -73.238
bonds (distance) P-C4' energy: -78.040
flat angles C4'-P-C4' energy: -92.255
flat angles P-C4'-P energy: -66.813
tors. eta vs tors. theta energy: -101.470
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: 3
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -1130.915291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.915291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.512056 (E_RNA)
where:
Base-Base interactions energy: -748.271
where: short stacking energy: -343.310
Base-Backbone interact. energy: -1.527
local terms energy: -382.714174
where:
bonds (distance) C4'-P energy: -79.852
bonds (distance) P-C4' energy: -79.724
flat angles C4'-P-C4' energy: -71.530
flat angles P-C4'-P energy: -56.376
tors. eta vs tors. theta energy: -95.232
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: 9, replica: 4
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -1068.112616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.112616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.410330 (E_RNA)
where:
Base-Base interactions energy: -709.550
where: short stacking energy: -337.416
Base-Backbone interact. energy: 0.594
local terms energy: -362.454707
where:
bonds (distance) C4'-P energy: -63.612
bonds (distance) P-C4' energy: -80.399
flat angles C4'-P-C4' energy: -91.961
flat angles P-C4'-P energy: -45.126
tors. eta vs tors. theta energy: -81.356
Dist. restrs. and SS energy: 3.298 (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: 6
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -1010.084464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.084464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.381959 (E_RNA)
where:
Base-Base interactions energy: -667.574
where: short stacking energy: -290.955
Base-Backbone interact. energy: 1.231
local terms energy: -345.039009
where:
bonds (distance) C4'-P energy: -56.529
bonds (distance) P-C4' energy: -94.831
flat angles C4'-P-C4' energy: -76.713
flat angles P-C4'-P energy: -52.031
tors. eta vs tors. theta energy: -64.936
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: 1, replica: 8
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -1668.336216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.336216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.021221 (E_RNA)
where:
Base-Base interactions energy: -1126.185
where: short stacking energy: -476.401
Base-Backbone interact. energy: -0.194
local terms energy: -542.641707
where:
bonds (distance) C4'-P energy: -101.077
bonds (distance) P-C4' energy: -104.283
flat angles C4'-P-C4' energy: -114.032
flat angles P-C4'-P energy: -70.416
tors. eta vs tors. theta energy: -152.834
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: 2, replica: 9
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -1602.092444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.092444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.591118 (E_RNA)
where:
Base-Base interactions energy: -1083.429
where: short stacking energy: -473.338
Base-Backbone interact. energy: -1.427
local terms energy: -517.735165
where:
bonds (distance) C4'-P energy: -108.158
bonds (distance) P-C4' energy: -86.400
flat angles C4'-P-C4' energy: -105.586
flat angles P-C4'-P energy: -68.371
tors. eta vs tors. theta energy: -149.221
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -1523.336350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.336350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.261497 (E_RNA)
where:
Base-Base interactions energy: -1024.713
where: short stacking energy: -421.748
Base-Backbone interact. energy: 2.663
local terms energy: -502.212141
where:
bonds (distance) C4'-P energy: -96.023
bonds (distance) P-C4' energy: -95.320
flat angles C4'-P-C4' energy: -107.636
flat angles P-C4'-P energy: -72.195
tors. eta vs tors. theta energy: -131.038
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: 4, replica: 1
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -1429.868877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.868877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.930452 (E_RNA)
where:
Base-Base interactions energy: -957.468
where: short stacking energy: -433.704
Base-Backbone interact. energy: -0.975
local terms energy: -472.487444
where:
bonds (distance) C4'-P energy: -94.632
bonds (distance) P-C4' energy: -79.840
flat angles C4'-P-C4' energy: -103.133
flat angles P-C4'-P energy: -61.282
tors. eta vs tors. theta energy: -133.601
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: 10
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -1335.325763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.325763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.116683 (E_RNA)
where:
Base-Base interactions energy: -909.904
where: short stacking energy: -385.983
Base-Backbone interact. energy: 0.602
local terms energy: -426.815228
where:
bonds (distance) C4'-P energy: -91.009
bonds (distance) P-C4' energy: -67.713
flat angles C4'-P-C4' energy: -99.120
flat angles P-C4'-P energy: -57.028
tors. eta vs tors. theta energy: -111.945
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: 6, replica: 2
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -1248.777813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.777813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.253092 (E_RNA)
where:
Base-Base interactions energy: -841.000
where: short stacking energy: -361.747
Base-Backbone interact. energy: 2.310
local terms energy: -411.563288
where:
bonds (distance) C4'-P energy: -81.173
bonds (distance) P-C4' energy: -83.884
flat angles C4'-P-C4' energy: -90.807
flat angles P-C4'-P energy: -52.458
tors. eta vs tors. theta energy: -103.241
Dist. restrs. and SS energy: 1.475 (S_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: 85
Temperature: 1.200000
Total energy: -1235.544849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.544849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.224955 (E_RNA)
where:
Base-Base interactions energy: -834.309
where: short stacking energy: -358.425
Base-Backbone interact. energy: -1.026
local terms energy: -401.890678
where:
bonds (distance) C4'-P energy: -79.019
bonds (distance) P-C4' energy: -90.380
flat angles C4'-P-C4' energy: -89.297
flat angles P-C4'-P energy: -45.942
tors. eta vs tors. theta energy: -97.252
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: 8, replica: 4
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -1088.347444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.347444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.035415 (E_RNA)
where:
Base-Base interactions energy: -732.092
where: short stacking energy: -323.654
Base-Backbone interact. energy: 1.037
local terms energy: -359.981067
where:
bonds (distance) C4'-P energy: -62.611
bonds (distance) P-C4' energy: -85.312
flat angles C4'-P-C4' energy: -83.834
flat angles P-C4'-P energy: -53.583
tors. eta vs tors. theta energy: -74.641
Dist. restrs. and SS energy: 2.688 (S_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: 85
Temperature: 1.300000
Total energy: -1095.244040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.244040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.119330 (E_RNA)
where:
Base-Base interactions energy: -730.120
where: short stacking energy: -321.872
Base-Backbone interact. energy: -1.455
local terms energy: -364.544254
where:
bonds (distance) C4'-P energy: -76.650
bonds (distance) P-C4' energy: -64.075
flat angles C4'-P-C4' energy: -85.430
flat angles P-C4'-P energy: -53.820
tors. eta vs tors. theta energy: -84.569
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -1016.801877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.801877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.087608 (E_RNA)
where:
Base-Base interactions energy: -663.088
where: short stacking energy: -276.257
Base-Backbone interact. energy: -1.168
local terms energy: -354.831271
where:
bonds (distance) C4'-P energy: -76.780
bonds (distance) P-C4' energy: -78.405
flat angles C4'-P-C4' energy: -81.724
flat angles P-C4'-P energy: -52.334
tors. eta vs tors. theta energy: -65.588
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: 1, replica: 8
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1681.204885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.204885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.369358 (E_RNA)
where:
Base-Base interactions energy: -1138.219
where: short stacking energy: -487.782
Base-Backbone interact. energy: -2.602
local terms energy: -541.548398
where:
bonds (distance) C4'-P energy: -98.476
bonds (distance) P-C4' energy: -100.199
flat angles C4'-P-C4' energy: -112.661
flat angles P-C4'-P energy: -75.016
tors. eta vs tors. theta energy: -155.197
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: 9
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -1584.221917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.221917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.452712 (E_RNA)
where:
Base-Base interactions energy: -1087.479
where: short stacking energy: -472.181
Base-Backbone interact. energy: -0.877
local terms energy: -497.096953
where:
bonds (distance) C4'-P energy: -91.114
bonds (distance) P-C4' energy: -94.857
flat angles C4'-P-C4' energy: -110.443
flat angles P-C4'-P energy: -62.222
tors. eta vs tors. theta energy: -138.461
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: 7
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -1565.959771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1565.959771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.090869 (E_RNA)
where:
Base-Base interactions energy: -1056.592
where: short stacking energy: -458.349
Base-Backbone interact. energy: 1.776
local terms energy: -513.274337
where:
bonds (distance) C4'-P energy: -103.237
bonds (distance) P-C4' energy: -93.454
flat angles C4'-P-C4' energy: -107.137
flat angles P-C4'-P energy: -70.809
tors. eta vs tors. theta energy: -138.637
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: 1
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -1456.244944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1456.244944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.802900 (E_RNA)
where:
Base-Base interactions energy: -970.452
where: short stacking energy: -430.346
Base-Backbone interact. energy: -2.186
local terms energy: -484.165514
where:
bonds (distance) C4'-P energy: -93.460
bonds (distance) P-C4' energy: -95.207
flat angles C4'-P-C4' energy: -100.024
flat angles P-C4'-P energy: -71.434
tors. eta vs tors. theta energy: -124.041
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -1408.257027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.257027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.632346 (E_RNA)
where:
Base-Base interactions energy: -931.756
where: short stacking energy: -419.668
Base-Backbone interact. energy: -1.550
local terms energy: -475.326298
where:
bonds (distance) C4'-P energy: -79.920
bonds (distance) P-C4' energy: -94.591
flat angles C4'-P-C4' energy: -106.948
flat angles P-C4'-P energy: -63.273
tors. eta vs tors. theta energy: -130.593
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: 2
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -1246.823630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.823630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.701473 (E_RNA)
where:
Base-Base interactions energy: -842.123
where: short stacking energy: -344.440
Base-Backbone interact. energy: -1.311
local terms energy: -404.267747
where:
bonds (distance) C4'-P energy: -87.402
bonds (distance) P-C4' energy: -84.304
flat angles C4'-P-C4' energy: -89.446
flat angles P-C4'-P energy: -67.071
tors. eta vs tors. theta energy: -76.044
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: 7, replica: 5
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -1244.704242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.704242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.360069 (E_RNA)
where:
Base-Base interactions energy: -831.615
where: short stacking energy: -376.217
Base-Backbone interact. energy: -3.044
local terms energy: -411.700895
where:
bonds (distance) C4'-P energy: -65.688
bonds (distance) P-C4' energy: -76.620
flat angles C4'-P-C4' energy: -99.301
flat angles P-C4'-P energy: -63.674
tors. eta vs tors. theta energy: -106.419
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: 4
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -1143.046189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.046189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.755737 (E_RNA)
where:
Base-Base interactions energy: -738.618
where: short stacking energy: -341.829
Base-Backbone interact. energy: -0.200
local terms energy: -405.937528
where:
bonds (distance) C4'-P energy: -75.015
bonds (distance) P-C4' energy: -84.590
flat angles C4'-P-C4' energy: -86.730
flat angles P-C4'-P energy: -54.370
tors. eta vs tors. theta energy: -105.232
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: 6
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -1075.288223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.288223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.612659 (E_RNA)
where:
Base-Base interactions energy: -692.670
where: short stacking energy: -296.857
Base-Backbone interact. energy: 0.146
local terms energy: -384.088260
where:
bonds (distance) C4'-P energy: -87.793
bonds (distance) P-C4' energy: -98.918
flat angles C4'-P-C4' energy: -69.228
flat angles P-C4'-P energy: -53.067
tors. eta vs tors. theta energy: -75.082
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: 10, replica: 3
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -1035.533133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.533133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.704204 (E_RNA)
where:
Base-Base interactions energy: -672.270
where: short stacking energy: -278.424
Base-Backbone interact. energy: -2.436
local terms energy: -361.997779
where:
bonds (distance) C4'-P energy: -77.226
bonds (distance) P-C4' energy: -94.250
flat angles C4'-P-C4' energy: -68.656
flat angles P-C4'-P energy: -58.287
tors. eta vs tors. theta energy: -63.578
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: 1, replica: 8
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -1693.711282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.711282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1694.563609 (E_RNA)
where:
Base-Base interactions energy: -1145.066
where: short stacking energy: -502.429
Base-Backbone interact. energy: -1.220
local terms energy: -548.277665
where:
bonds (distance) C4'-P energy: -95.504
bonds (distance) P-C4' energy: -103.152
flat angles C4'-P-C4' energy: -113.816
flat angles P-C4'-P energy: -80.880
tors. eta vs tors. theta energy: -154.925
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: 2, replica: 7
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -1595.959132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.959132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.066703 (E_RNA)
where:
Base-Base interactions energy: -1066.320
where: short stacking energy: -477.349
Base-Backbone interact. energy: -3.540
local terms energy: -527.207357
where:
bonds (distance) C4'-P energy: -88.164
bonds (distance) P-C4' energy: -101.905
flat angles C4'-P-C4' energy: -113.250
flat angles P-C4'-P energy: -74.650
tors. eta vs tors. theta energy: -149.238
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: 9
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -1531.208919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.208919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.198312 (E_RNA)
where:
Base-Base interactions energy: -1040.004
where: short stacking energy: -474.347
Base-Backbone interact. energy: -0.826
local terms energy: -491.368539
where:
bonds (distance) C4'-P energy: -94.287
bonds (distance) P-C4' energy: -86.773
flat angles C4'-P-C4' energy: -110.689
flat angles P-C4'-P energy: -61.519
tors. eta vs tors. theta energy: -138.101
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: 4, replica: 10
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -1440.499863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.499863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.430072 (E_RNA)
where:
Base-Base interactions energy: -953.260
where: short stacking energy: -420.508
Base-Backbone interact. energy: -6.280
local terms energy: -481.890240
where:
bonds (distance) C4'-P energy: -100.560
bonds (distance) P-C4' energy: -86.841
flat angles C4'-P-C4' energy: -102.814
flat angles P-C4'-P energy: -65.595
tors. eta vs tors. theta energy: -126.080
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: 1
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -1380.187300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.187300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.374238 (E_RNA)
where:
Base-Base interactions energy: -918.542
where: short stacking energy: -411.259
Base-Backbone interact. energy: -1.594
local terms energy: -461.237952
where:
bonds (distance) C4'-P energy: -89.399
bonds (distance) P-C4' energy: -97.823
flat angles C4'-P-C4' energy: -103.891
flat angles P-C4'-P energy: -59.124
tors. eta vs tors. theta energy: -111.000
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -1237.502548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.502548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.240341 (E_RNA)
where:
Base-Base interactions energy: -832.219
where: short stacking energy: -348.022
Base-Backbone interact. energy: 0.666
local terms energy: -407.687255
where:
bonds (distance) C4'-P energy: -75.681
bonds (distance) P-C4' energy: -89.945
flat angles C4'-P-C4' energy: -86.184
flat angles P-C4'-P energy: -62.611
tors. eta vs tors. theta energy: -93.266
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: 7, replica: 5
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -1252.276580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.276580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.653618 (E_RNA)
where:
Base-Base interactions energy: -823.621
where: short stacking energy: -358.203
Base-Backbone interact. energy: -1.297
local terms energy: -429.735430
where:
bonds (distance) C4'-P energy: -72.766
bonds (distance) P-C4' energy: -96.694
flat angles C4'-P-C4' energy: -93.658
flat angles P-C4'-P energy: -61.337
tors. eta vs tors. theta energy: -105.280
Dist. restrs. and SS energy: 2.377 (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: 6
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -1102.765678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.765678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.073013 (E_RNA)
where:
Base-Base interactions energy: -722.263
where: short stacking energy: -321.809
Base-Backbone interact. energy: 2.266
local terms energy: -384.075896
where:
bonds (distance) C4'-P energy: -78.459
bonds (distance) P-C4' energy: -80.056
flat angles C4'-P-C4' energy: -80.657
flat angles P-C4'-P energy: -48.288
tors. eta vs tors. theta energy: -96.616
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: 9, replica: 4
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -1068.353044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.353044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.922193 (E_RNA)
where:
Base-Base interactions energy: -690.911
where: short stacking energy: -304.556
Base-Backbone interact. energy: -1.098
local terms energy: -377.913245
where:
bonds (distance) C4'-P energy: -70.345
bonds (distance) P-C4' energy: -82.078
flat angles C4'-P-C4' energy: -90.208
flat angles P-C4'-P energy: -54.189
tors. eta vs tors. theta energy: -81.093
Dist. restrs. and SS energy: 1.569 (S_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: 87
Temperature: 1.350000
Total energy: -1051.134259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.134259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.737445 (E_RNA)
where:
Base-Base interactions energy: -692.291
where: short stacking energy: -267.756
Base-Backbone interact. energy: 1.839
local terms energy: -361.285035
where:
bonds (distance) C4'-P energy: -82.250
bonds (distance) P-C4' energy: -74.825
flat angles C4'-P-C4' energy: -69.551
flat angles P-C4'-P energy: -54.606
tors. eta vs tors. theta energy: -80.052
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1698.265920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.265920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.280771 (E_RNA)
where:
Base-Base interactions energy: -1158.940
where: short stacking energy: -485.378
Base-Backbone interact. energy: -3.143
local terms energy: -538.198409
where:
bonds (distance) C4'-P energy: -90.509
bonds (distance) P-C4' energy: -99.344
flat angles C4'-P-C4' energy: -109.095
flat angles P-C4'-P energy: -81.943
tors. eta vs tors. theta energy: -157.307
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: 2, replica: 7
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -1601.890535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.890535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.850729 (E_RNA)
where:
Base-Base interactions energy: -1106.334
where: short stacking energy: -463.197
Base-Backbone interact. energy: -1.387
local terms energy: -496.129949
where:
bonds (distance) C4'-P energy: -94.844
bonds (distance) P-C4' energy: -77.381
flat angles C4'-P-C4' energy: -113.072
flat angles P-C4'-P energy: -72.510
tors. eta vs tors. theta energy: -138.323
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: 3, replica: 10
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -1485.148547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.148547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.732404 (E_RNA)
where:
Base-Base interactions energy: -1010.005
where: short stacking energy: -446.094
Base-Backbone interact. energy: -2.029
local terms energy: -473.697505
where:
bonds (distance) C4'-P energy: -82.561
bonds (distance) P-C4' energy: -94.746
flat angles C4'-P-C4' energy: -108.274
flat angles P-C4'-P energy: -56.781
tors. eta vs tors. theta energy: -131.335
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: 4, replica: 9
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -1472.466431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1472.466431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1473.151353 (E_RNA)
where:
Base-Base interactions energy: -1009.900
where: short stacking energy: -433.255
Base-Backbone interact. energy: -0.294
local terms energy: -462.957880
where:
bonds (distance) C4'-P energy: -77.727
bonds (distance) P-C4' energy: -95.017
flat angles C4'-P-C4' energy: -101.102
flat angles P-C4'-P energy: -60.537
tors. eta vs tors. theta energy: -128.574
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: 5, replica: 2
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -1295.372425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.372425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.039283 (E_RNA)
where:
Base-Base interactions energy: -854.570
where: short stacking energy: -368.167
Base-Backbone interact. energy: -3.124
local terms energy: -438.346022
where:
bonds (distance) C4'-P energy: -95.201
bonds (distance) P-C4' energy: -81.941
flat angles C4'-P-C4' energy: -96.920
flat angles P-C4'-P energy: -58.952
tors. eta vs tors. theta energy: -105.332
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -1289.893234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.893234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.930294 (E_RNA)
where:
Base-Base interactions energy: -862.542
where: short stacking energy: -371.577
Base-Backbone interact. energy: 1.188
local terms energy: -430.576653
where:
bonds (distance) C4'-P energy: -93.402
bonds (distance) P-C4' energy: -90.652
flat angles C4'-P-C4' energy: -94.720
flat angles P-C4'-P energy: -66.037
tors. eta vs tors. theta energy: -85.765
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -1259.316534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.316534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.043328 (E_RNA)
where:
Base-Base interactions energy: -828.217
where: short stacking energy: -347.183
Base-Backbone interact. energy: -1.609
local terms energy: -431.217590
where:
bonds (distance) C4'-P energy: -75.892
bonds (distance) P-C4' energy: -91.390
flat angles C4'-P-C4' energy: -99.464
flat angles P-C4'-P energy: -70.599
tors. eta vs tors. theta energy: -93.873
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: 6
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -1083.337900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.337900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.995484 (E_RNA)
where:
Base-Base interactions energy: -696.344
where: short stacking energy: -317.395
Base-Backbone interact. energy: 0.448
local terms energy: -389.099511
where:
bonds (distance) C4'-P energy: -78.247
bonds (distance) P-C4' energy: -84.953
flat angles C4'-P-C4' energy: -91.590
flat angles P-C4'-P energy: -55.399
tors. eta vs tors. theta energy: -78.909
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: 3
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -1105.287647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.287647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.618575 (E_RNA)
where:
Base-Base interactions energy: -722.525
where: short stacking energy: -309.783
Base-Backbone interact. energy: -1.716
local terms energy: -382.376732
where:
bonds (distance) C4'-P energy: -79.769
bonds (distance) P-C4' energy: -68.786
flat angles C4'-P-C4' energy: -89.944
flat angles P-C4'-P energy: -61.047
tors. eta vs tors. theta energy: -82.831
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: 4
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -1048.696778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.696778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.734177 (E_RNA)
where:
Base-Base interactions energy: -690.061
where: short stacking energy: -299.983
Base-Backbone interact. energy: -0.443
local terms energy: -359.229675
where:
bonds (distance) C4'-P energy: -71.506
bonds (distance) P-C4' energy: -80.664
flat angles C4'-P-C4' energy: -75.222
flat angles P-C4'-P energy: -59.187
tors. eta vs tors. theta energy: -72.651
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: 1, replica: 8
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -1659.530704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.530704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.707304 (E_RNA)
where:
Base-Base interactions energy: -1138.048
where: short stacking energy: -488.125
Base-Backbone interact. energy: -2.884
local terms energy: -520.774964
where:
bonds (distance) C4'-P energy: -86.051
bonds (distance) P-C4' energy: -96.346
flat angles C4'-P-C4' energy: -115.273
flat angles P-C4'-P energy: -72.893
tors. eta vs tors. theta energy: -150.211
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: 2, replica: 7
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -1621.008882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.008882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.638966 (E_RNA)
where:
Base-Base interactions energy: -1092.163
where: short stacking energy: -499.079
Base-Backbone interact. energy: -1.328
local terms energy: -528.147159
where:
bonds (distance) C4'-P energy: -97.011
bonds (distance) P-C4' energy: -93.839
flat angles C4'-P-C4' energy: -109.563
flat angles P-C4'-P energy: -70.906
tors. eta vs tors. theta energy: -156.828
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -1502.855685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1502.855685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.603368 (E_RNA)
where:
Base-Base interactions energy: -981.368
where: short stacking energy: -429.343
Base-Backbone interact. energy: -3.374
local terms energy: -518.862044
where:
bonds (distance) C4'-P energy: -93.900
bonds (distance) P-C4' energy: -103.250
flat angles C4'-P-C4' energy: -110.631
flat angles P-C4'-P energy: -76.757
tors. eta vs tors. theta energy: -134.324
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: 9
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -1500.864036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.864036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.181059 (E_RNA)
where:
Base-Base interactions energy: -1011.207
where: short stacking energy: -449.001
Base-Backbone interact. energy: 0.915
local terms energy: -492.888712
where:
bonds (distance) C4'-P energy: -101.560
bonds (distance) P-C4' energy: -87.921
flat angles C4'-P-C4' energy: -105.536
flat angles P-C4'-P energy: -60.672
tors. eta vs tors. theta energy: -137.200
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -1329.504035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.504035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.308245 (E_RNA)
where:
Base-Base interactions energy: -883.742
where: short stacking energy: -383.301
Base-Backbone interact. energy: -1.914
local terms energy: -445.651445
where:
bonds (distance) C4'-P energy: -80.690
bonds (distance) P-C4' energy: -101.266
flat angles C4'-P-C4' energy: -104.805
flat angles P-C4'-P energy: -58.138
tors. eta vs tors. theta energy: -100.752
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: 6, replica: 5
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -1276.042349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.042349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.445884 (E_RNA)
where:
Base-Base interactions energy: -854.569
where: short stacking energy: -379.492
Base-Backbone interact. energy: -0.842
local terms energy: -422.034262
where:
bonds (distance) C4'-P energy: -69.528
bonds (distance) P-C4' energy: -81.694
flat angles C4'-P-C4' energy: -98.065
flat angles P-C4'-P energy: -59.775
tors. eta vs tors. theta energy: -112.972
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -1226.160068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.160068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.349608 (E_RNA)
where:
Base-Base interactions energy: -799.698
where: short stacking energy: -342.712
Base-Backbone interact. energy: -0.645
local terms energy: -427.007075
where:
bonds (distance) C4'-P energy: -89.694
bonds (distance) P-C4' energy: -87.106
flat angles C4'-P-C4' energy: -103.492
flat angles P-C4'-P energy: -60.835
tors. eta vs tors. theta energy: -85.880
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: 8, replica: 3
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -1083.774254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.774254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.741247 (E_RNA)
where:
Base-Base interactions energy: -679.430
where: short stacking energy: -286.078
Base-Backbone interact. energy: -0.243
local terms energy: -405.068672
where:
bonds (distance) C4'-P energy: -71.068
bonds (distance) P-C4' energy: -93.468
flat angles C4'-P-C4' energy: -85.187
flat angles P-C4'-P energy: -73.028
tors. eta vs tors. theta energy: -82.317
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: 9, replica: 6
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -1059.412121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.412121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.320197 (E_RNA)
where:
Base-Base interactions energy: -698.813
where: short stacking energy: -306.019
Base-Backbone interact. energy: 0.827
local terms energy: -362.334215
where:
bonds (distance) C4'-P energy: -65.985
bonds (distance) P-C4' energy: -71.107
flat angles C4'-P-C4' energy: -90.888
flat angles P-C4'-P energy: -57.804
tors. eta vs tors. theta energy: -76.550
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: 10, replica: 4
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -1050.430869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.430869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.150046 (E_RNA)
where:
Base-Base interactions energy: -693.400
where: short stacking energy: -291.308
Base-Backbone interact. energy: 2.243
local terms energy: -361.992719
where:
bonds (distance) C4'-P energy: -74.513
bonds (distance) P-C4' energy: -81.240
flat angles C4'-P-C4' energy: -84.522
flat angles P-C4'-P energy: -51.851
tors. eta vs tors. theta energy: -69.867
Dist. restrs. and SS energy: 2.719 (S_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: -1697.384911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.384911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.291838 (E_RNA)
where:
Base-Base interactions energy: -1163.347
where: short stacking energy: -492.225
Base-Backbone interact. energy: -2.020
local terms energy: -532.925068
where:
bonds (distance) C4'-P energy: -92.860
bonds (distance) P-C4' energy: -104.928
flat angles C4'-P-C4' energy: -109.852
flat angles P-C4'-P energy: -77.697
tors. eta vs tors. theta energy: -147.588
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: 7
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -1593.378108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.378108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.534050 (E_RNA)
where:
Base-Base interactions energy: -1073.677
where: short stacking energy: -462.329
Base-Backbone interact. energy: 1.736
local terms energy: -522.592831
where:
bonds (distance) C4'-P energy: -100.228
bonds (distance) P-C4' energy: -86.189
flat angles C4'-P-C4' energy: -105.787
flat angles P-C4'-P energy: -85.876
tors. eta vs tors. theta energy: -144.512
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: 3, replica: 10
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -1518.312080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.312080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.893052 (E_RNA)
where:
Base-Base interactions energy: -1021.844
where: short stacking energy: -473.286
Base-Backbone interact. energy: -2.147
local terms energy: -495.901355
where:
bonds (distance) C4'-P energy: -91.784
bonds (distance) P-C4' energy: -83.468
flat angles C4'-P-C4' energy: -113.557
flat angles P-C4'-P energy: -65.909
tors. eta vs tors. theta energy: -141.184
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: 4, replica: 9
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -1457.714468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1457.714468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1458.900343 (E_RNA)
where:
Base-Base interactions energy: -993.709
where: short stacking energy: -421.273
Base-Backbone interact. energy: -1.768
local terms energy: -463.422630
where:
bonds (distance) C4'-P energy: -81.325
bonds (distance) P-C4' energy: -86.791
flat angles C4'-P-C4' energy: -105.632
flat angles P-C4'-P energy: -69.283
tors. eta vs tors. theta energy: -120.392
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -1301.364180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.364180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.522078 (E_RNA)
where:
Base-Base interactions energy: -870.318
where: short stacking energy: -377.515
Base-Backbone interact. energy: -2.147
local terms energy: -430.057111
where:
bonds (distance) C4'-P energy: -64.629
bonds (distance) P-C4' energy: -103.096
flat angles C4'-P-C4' energy: -100.863
flat angles P-C4'-P energy: -53.904
tors. eta vs tors. theta energy: -107.564
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: 2
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -1268.635470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.635470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.541312 (E_RNA)
where:
Base-Base interactions energy: -853.535
where: short stacking energy: -375.183
Base-Backbone interact. energy: -1.495
local terms energy: -414.510699
where:
bonds (distance) C4'-P energy: -89.596
bonds (distance) P-C4' energy: -81.193
flat angles C4'-P-C4' energy: -89.309
flat angles P-C4'-P energy: -54.542
tors. eta vs tors. theta energy: -99.870
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: 7, replica: 1
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -1218.141498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.141498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.730150 (E_RNA)
where:
Base-Base interactions energy: -795.600
where: short stacking energy: -362.231
Base-Backbone interact. energy: -0.671
local terms energy: -423.458926
where:
bonds (distance) C4'-P energy: -86.499
bonds (distance) P-C4' energy: -80.914
flat angles C4'-P-C4' energy: -107.490
flat angles P-C4'-P energy: -53.869
tors. eta vs tors. theta energy: -94.687
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: 3
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -1116.234245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.234245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.115508 (E_RNA)
where:
Base-Base interactions energy: -740.494
where: short stacking energy: -327.259
Base-Backbone interact. energy: -1.493
local terms energy: -377.128678
where:
bonds (distance) C4'-P energy: -73.722
bonds (distance) P-C4' energy: -81.023
flat angles C4'-P-C4' energy: -91.144
flat angles P-C4'-P energy: -52.036
tors. eta vs tors. theta energy: -79.203
Dist. restrs. and SS energy: 2.881 (S_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: 90
Temperature: 1.300000
Total energy: -1100.099024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.099024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.078494 (E_RNA)
where:
Base-Base interactions energy: -739.361
where: short stacking energy: -327.086
Base-Backbone interact. energy: -0.779
local terms energy: -360.939078
where:
bonds (distance) C4'-P energy: -60.455
bonds (distance) P-C4' energy: -68.305
flat angles C4'-P-C4' energy: -88.965
flat angles P-C4'-P energy: -51.855
tors. eta vs tors. theta energy: -91.359
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: 10, replica: 6
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -1060.380187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.380187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.160788 (E_RNA)
where:
Base-Base interactions energy: -708.282
where: short stacking energy: -312.324
Base-Backbone interact. energy: -1.739
local terms energy: -352.139636
where:
bonds (distance) C4'-P energy: -75.792
bonds (distance) P-C4' energy: -74.479
flat angles C4'-P-C4' energy: -88.843
flat angles P-C4'-P energy: -43.938
tors. eta vs tors. theta energy: -69.087
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: 91
Temperature: 0.900000
Total energy: -1710.588162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.588162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1711.409264 (E_RNA)
where:
Base-Base interactions energy: -1178.437
where: short stacking energy: -494.668
Base-Backbone interact. energy: 2.511
local terms energy: -535.483951
where:
bonds (distance) C4'-P energy: -95.632
bonds (distance) P-C4' energy: -88.059
flat angles C4'-P-C4' energy: -105.082
flat angles P-C4'-P energy: -91.641
tors. eta vs tors. theta energy: -155.070
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -1610.184108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.184108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.017277 (E_RNA)
where:
Base-Base interactions energy: -1098.459
where: short stacking energy: -475.126
Base-Backbone interact. energy: -1.154
local terms energy: -511.404252
where:
bonds (distance) C4'-P energy: -82.854
bonds (distance) P-C4' energy: -102.548
flat angles C4'-P-C4' energy: -102.893
flat angles P-C4'-P energy: -77.103
tors. eta vs tors. theta energy: -146.007
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: 3, replica: 10
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -1526.632527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.632527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.690281 (E_RNA)
where:
Base-Base interactions energy: -1040.306
where: short stacking energy: -479.015
Base-Backbone interact. energy: -0.615
local terms energy: -487.769639
where:
bonds (distance) C4'-P energy: -88.736
bonds (distance) P-C4' energy: -99.062
flat angles C4'-P-C4' energy: -100.853
flat angles P-C4'-P energy: -53.505
tors. eta vs tors. theta energy: -145.614
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: 4, replica: 9
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -1389.387967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.387967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.562145 (E_RNA)
where:
Base-Base interactions energy: -923.791
where: short stacking energy: -388.231
Base-Backbone interact. energy: -0.198
local terms energy: -467.572540
where:
bonds (distance) C4'-P energy: -83.897
bonds (distance) P-C4' energy: -96.485
flat angles C4'-P-C4' energy: -106.567
flat angles P-C4'-P energy: -70.997
tors. eta vs tors. theta energy: -109.627
Dist. restrs. and SS energy: 2.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -1379.217799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.217799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.696165 (E_RNA)
where:
Base-Base interactions energy: -901.757
where: short stacking energy: -388.770
Base-Backbone interact. energy: -1.892
local terms energy: -477.046673
where:
bonds (distance) C4'-P energy: -88.186
bonds (distance) P-C4' energy: -93.622
flat angles C4'-P-C4' energy: -99.397
flat angles P-C4'-P energy: -74.768
tors. eta vs tors. theta energy: -121.072
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: 91
Temperature: 1.150000
Total energy: -1293.738421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.738421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.686252 (E_RNA)
where:
Base-Base interactions energy: -845.454
where: short stacking energy: -379.764
Base-Backbone interact. energy: -2.979
local terms energy: -446.253027
where:
bonds (distance) C4'-P energy: -89.585
bonds (distance) P-C4' energy: -87.169
flat angles C4'-P-C4' energy: -103.664
flat angles P-C4'-P energy: -56.642
tors. eta vs tors. theta energy: -109.193
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: 91
Temperature: 1.200000
Total energy: -1184.486138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.486138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.419388 (E_RNA)
where:
Base-Base interactions energy: -762.949
where: short stacking energy: -317.164
Base-Backbone interact. energy: -0.929
local terms energy: -421.541726
where:
bonds (distance) C4'-P energy: -93.690
bonds (distance) P-C4' energy: -90.145
flat angles C4'-P-C4' energy: -85.531
flat angles P-C4'-P energy: -64.753
tors. eta vs tors. theta energy: -87.423
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: 8, replica: 3
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -1112.921643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.921643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.453825 (E_RNA)
where:
Base-Base interactions energy: -726.022
where: short stacking energy: -307.181
Base-Backbone interact. energy: 5.362
local terms energy: -392.792968
where:
bonds (distance) C4'-P energy: -82.786
bonds (distance) P-C4' energy: -84.217
flat angles C4'-P-C4' energy: -77.456
flat angles P-C4'-P energy: -60.152
tors. eta vs tors. theta energy: -88.182
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: 9, replica: 4
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -1061.853770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.853770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.638927 (E_RNA)
where:
Base-Base interactions energy: -703.474
where: short stacking energy: -296.587
Base-Backbone interact. energy: -0.888
local terms energy: -359.277078
where:
bonds (distance) C4'-P energy: -74.885
bonds (distance) P-C4' energy: -68.411
flat angles C4'-P-C4' energy: -85.876
flat angles P-C4'-P energy: -55.913
tors. eta vs tors. theta energy: -74.192
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: 10, replica: 6
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -1029.093668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.093668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.827885 (E_RNA)
where:
Base-Base interactions energy: -666.519
where: short stacking energy: -276.969
Base-Backbone interact. energy: -0.966
local terms energy: -363.343487
where:
bonds (distance) C4'-P energy: -75.948
bonds (distance) P-C4' energy: -79.699
flat angles C4'-P-C4' energy: -83.694
flat angles P-C4'-P energy: -48.451
tors. eta vs tors. theta energy: -75.551
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -1701.965339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.965339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.546465 (E_RNA)
where:
Base-Base interactions energy: -1155.700
where: short stacking energy: -524.209
Base-Backbone interact. energy: -1.574
local terms energy: -546.271759
where:
bonds (distance) C4'-P energy: -96.842
bonds (distance) P-C4' energy: -99.514
flat angles C4'-P-C4' energy: -113.496
flat angles P-C4'-P energy: -79.412
tors. eta vs tors. theta energy: -157.007
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: 2, replica: 7
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -1641.742267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1641.742267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.860004 (E_RNA)
where:
Base-Base interactions energy: -1121.009
where: short stacking energy: -485.755
Base-Backbone interact. energy: -3.097
local terms energy: -518.754218
where:
bonds (distance) C4'-P energy: -92.241
bonds (distance) P-C4' energy: -100.660
flat angles C4'-P-C4' energy: -107.611
flat angles P-C4'-P energy: -75.145
tors. eta vs tors. theta energy: -143.097
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: 3, replica: 10
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -1533.987428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.987428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.596187 (E_RNA)
where:
Base-Base interactions energy: -1044.935
where: short stacking energy: -456.044
Base-Backbone interact. energy: -3.094
local terms energy: -486.567685
where:
bonds (distance) C4'-P energy: -76.101
bonds (distance) P-C4' energy: -98.890
flat angles C4'-P-C4' energy: -108.548
flat angles P-C4'-P energy: -69.129
tors. eta vs tors. theta energy: -133.899
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -1383.071023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.071023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.226400 (E_RNA)
where:
Base-Base interactions energy: -917.584
where: short stacking energy: -414.533
Base-Backbone interact. energy: 1.440
local terms energy: -468.082697
where:
bonds (distance) C4'-P energy: -93.009
bonds (distance) P-C4' energy: -86.025
flat angles C4'-P-C4' energy: -91.795
flat angles P-C4'-P energy: -73.811
tors. eta vs tors. theta energy: -123.442
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: 5, replica: 2
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -1330.298621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.298621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.668651 (E_RNA)
where:
Base-Base interactions energy: -863.191
where: short stacking energy: -378.552
Base-Backbone interact. energy: 2.918
local terms energy: -470.395421
where:
bonds (distance) C4'-P energy: -82.710
bonds (distance) P-C4' energy: -93.874
flat angles C4'-P-C4' energy: -109.302
flat angles P-C4'-P energy: -68.503
tors. eta vs tors. theta energy: -116.006
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -1347.147338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.147338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.053024 (E_RNA)
where:
Base-Base interactions energy: -895.637
where: short stacking energy: -423.143
Base-Backbone interact. energy: -0.447
local terms energy: -451.968933
where:
bonds (distance) C4'-P energy: -73.658
bonds (distance) P-C4' energy: -91.624
flat angles C4'-P-C4' energy: -100.055
flat angles P-C4'-P energy: -69.648
tors. eta vs tors. theta energy: -116.984
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: 7, replica: 1
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -1169.431157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.431157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.763248 (E_RNA)
where:
Base-Base interactions energy: -783.562
where: short stacking energy: -329.120
Base-Backbone interact. energy: 2.049
local terms energy: -389.249410
where:
bonds (distance) C4'-P energy: -75.090
bonds (distance) P-C4' energy: -74.975
flat angles C4'-P-C4' energy: -90.847
flat angles P-C4'-P energy: -58.097
tors. eta vs tors. theta energy: -90.241
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: 3
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -1115.693084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.693084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.949485 (E_RNA)
where:
Base-Base interactions energy: -710.969
where: short stacking energy: -309.823
Base-Backbone interact. energy: 3.028
local terms energy: -409.008186
where:
bonds (distance) C4'-P energy: -89.665
bonds (distance) P-C4' energy: -84.866
flat angles C4'-P-C4' energy: -93.393
flat angles P-C4'-P energy: -60.257
tors. eta vs tors. theta energy: -80.828
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: 9, replica: 6
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -1096.795671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.795671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.998638 (E_RNA)
where:
Base-Base interactions energy: -742.410
where: short stacking energy: -325.950
Base-Backbone interact. energy: 0.195
local terms energy: -355.783472
where:
bonds (distance) C4'-P energy: -64.811
bonds (distance) P-C4' energy: -73.588
flat angles C4'-P-C4' energy: -79.864
flat angles P-C4'-P energy: -61.425
tors. eta vs tors. theta energy: -76.095
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: 10, replica: 4
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -1058.108393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.108393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.268665 (E_RNA)
where:
Base-Base interactions energy: -723.456
where: short stacking energy: -312.260
Base-Backbone interact. energy: -0.273
local terms energy: -335.539784
where:
bonds (distance) C4'-P energy: -57.920
bonds (distance) P-C4' energy: -83.637
flat angles C4'-P-C4' energy: -71.636
flat angles P-C4'-P energy: -45.628
tors. eta vs tors. theta energy: -76.719
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: 1, replica: 8
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -1722.811249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1722.811249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1723.515586 (E_RNA)
where:
Base-Base interactions energy: -1179.834
where: short stacking energy: -497.021
Base-Backbone interact. energy: 0.768
local terms energy: -544.449675
where:
bonds (distance) C4'-P energy: -91.591
bonds (distance) P-C4' energy: -99.725
flat angles C4'-P-C4' energy: -112.480
flat angles P-C4'-P energy: -81.797
tors. eta vs tors. theta energy: -158.857
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: 2, replica: 7
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -1650.120653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.120653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.067731 (E_RNA)
where:
Base-Base interactions energy: -1103.172
where: short stacking energy: -486.110
Base-Backbone interact. energy: -1.283
local terms energy: -546.613639
where:
bonds (distance) C4'-P energy: -90.811
bonds (distance) P-C4' energy: -108.843
flat angles C4'-P-C4' energy: -116.533
flat angles P-C4'-P energy: -77.711
tors. eta vs tors. theta energy: -152.716
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -1571.883063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.883063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.817742 (E_RNA)
where:
Base-Base interactions energy: -1056.392
where: short stacking energy: -491.224
Base-Backbone interact. energy: -1.407
local terms energy: -516.019326
where:
bonds (distance) C4'-P energy: -98.474
bonds (distance) P-C4' energy: -79.218
flat angles C4'-P-C4' energy: -113.194
flat angles P-C4'-P energy: -73.517
tors. eta vs tors. theta energy: -151.617
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: 4, replica: 9
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -1392.459293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.459293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.308023 (E_RNA)
where:
Base-Base interactions energy: -930.894
where: short stacking energy: -401.460
Base-Backbone interact. energy: -0.991
local terms energy: -461.423270
where:
bonds (distance) C4'-P energy: -85.902
bonds (distance) P-C4' energy: -90.269
flat angles C4'-P-C4' energy: -98.644
flat angles P-C4'-P energy: -64.687
tors. eta vs tors. theta energy: -121.922
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: 2
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -1290.386689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.386689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.291270 (E_RNA)
where:
Base-Base interactions energy: -842.562
where: short stacking energy: -391.164
Base-Backbone interact. energy: -2.474
local terms energy: -447.254563
where:
bonds (distance) C4'-P energy: -76.479
bonds (distance) P-C4' energy: -98.641
flat angles C4'-P-C4' energy: -88.846
flat angles P-C4'-P energy: -76.922
tors. eta vs tors. theta energy: -106.366
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: 6, replica: 1
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -1221.105098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.105098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.071236 (E_RNA)
where:
Base-Base interactions energy: -794.009
where: short stacking energy: -362.991
Base-Backbone interact. energy: 2.123
local terms energy: -430.186038
where:
bonds (distance) C4'-P energy: -79.633
bonds (distance) P-C4' energy: -94.050
flat angles C4'-P-C4' energy: -88.083
flat angles P-C4'-P energy: -72.327
tors. eta vs tors. theta energy: -96.093
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -1268.834596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.834596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.624153 (E_RNA)
where:
Base-Base interactions energy: -860.955
where: short stacking energy: -349.160
Base-Backbone interact. energy: -1.494
local terms energy: -407.175566
where:
bonds (distance) C4'-P energy: -82.710
bonds (distance) P-C4' energy: -74.144
flat angles C4'-P-C4' energy: -98.872
flat angles P-C4'-P energy: -50.457
tors. eta vs tors. theta energy: -100.992
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -1122.454405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.454405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.151540 (E_RNA)
where:
Base-Base interactions energy: -738.449
where: short stacking energy: -297.776
Base-Backbone interact. energy: -1.033
local terms energy: -383.669926
where:
bonds (distance) C4'-P energy: -80.304
bonds (distance) P-C4' energy: -92.832
flat angles C4'-P-C4' energy: -80.540
flat angles P-C4'-P energy: -48.193
tors. eta vs tors. theta energy: -81.801
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: 9, replica: 3
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -1054.069925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.069925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.851486 (E_RNA)
where:
Base-Base interactions energy: -705.057
where: short stacking energy: -281.473
Base-Backbone interact. energy: -2.209
local terms energy: -348.585196
where:
bonds (distance) C4'-P energy: -66.955
bonds (distance) P-C4' energy: -86.465
flat angles C4'-P-C4' energy: -83.812
flat angles P-C4'-P energy: -50.298
tors. eta vs tors. theta energy: -61.056
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -1058.220932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.220932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.758654 (E_RNA)
where:
Base-Base interactions energy: -717.291
where: short stacking energy: -314.178
Base-Backbone interact. energy: -0.110
local terms energy: -342.357661
where:
bonds (distance) C4'-P energy: -60.629
bonds (distance) P-C4' energy: -69.743
flat angles C4'-P-C4' energy: -87.175
flat angles P-C4'-P energy: -49.864
tors. eta vs tors. theta energy: -74.947
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: 1, replica: 7
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -1678.726137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.726137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.067954 (E_RNA)
where:
Base-Base interactions energy: -1139.534
where: short stacking energy: -503.765
Base-Backbone interact. energy: -0.891
local terms energy: -539.642918
where:
bonds (distance) C4'-P energy: -97.420
bonds (distance) P-C4' energy: -96.061
flat angles C4'-P-C4' energy: -113.310
flat angles P-C4'-P energy: -76.275
tors. eta vs tors. theta energy: -156.577
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: 2, replica: 8
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -1699.352619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1699.352619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.268426 (E_RNA)
where:
Base-Base interactions energy: -1169.608
where: short stacking energy: -501.509
Base-Backbone interact. energy: -2.791
local terms energy: -527.868932
where:
bonds (distance) C4'-P energy: -94.353
bonds (distance) P-C4' energy: -98.352
flat angles C4'-P-C4' energy: -103.860
flat angles P-C4'-P energy: -77.842
tors. eta vs tors. theta energy: -153.462
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: 9
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -1392.862338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.862338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.085812 (E_RNA)
where:
Base-Base interactions energy: -913.012
where: short stacking energy: -392.234
Base-Backbone interact. energy: -1.896
local terms energy: -479.177014
where:
bonds (distance) C4'-P energy: -97.014
bonds (distance) P-C4' energy: -87.168
flat angles C4'-P-C4' energy: -105.884
flat angles P-C4'-P energy: -67.892
tors. eta vs tors. theta energy: -121.218
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: 94
Temperature: 1.050000
Total energy: -1485.688865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.688865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.757926 (E_RNA)
where:
Base-Base interactions energy: -1006.896
where: short stacking energy: -447.630
Base-Backbone interact. energy: -2.079
local terms energy: -477.783142
where:
bonds (distance) C4'-P energy: -91.255
bonds (distance) P-C4' energy: -84.396
flat angles C4'-P-C4' energy: -111.848
flat angles P-C4'-P energy: -51.240
tors. eta vs tors. theta energy: -139.044
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: 94
Temperature: 1.100000
Total energy: -1301.072226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.072226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.149943 (E_RNA)
where:
Base-Base interactions energy: -867.940
where: short stacking energy: -383.276
Base-Backbone interact. energy: -1.318
local terms energy: -432.891899
where:
bonds (distance) C4'-P energy: -80.793
bonds (distance) P-C4' energy: -80.100
flat angles C4'-P-C4' energy: -93.629
flat angles P-C4'-P energy: -74.626
tors. eta vs tors. theta energy: -103.744
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: 6, replica: 1
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -1228.147045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.147045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.890820 (E_RNA)
where:
Base-Base interactions energy: -812.463
where: short stacking energy: -352.161
Base-Backbone interact. energy: -0.821
local terms energy: -415.606835
where:
bonds (distance) C4'-P energy: -81.261
bonds (distance) P-C4' energy: -85.197
flat angles C4'-P-C4' energy: -96.363
flat angles P-C4'-P energy: -66.695
tors. eta vs tors. theta energy: -86.091
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: 5
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -1245.572743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.572743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.869931 (E_RNA)
where:
Base-Base interactions energy: -827.347
where: short stacking energy: -363.710
Base-Backbone interact. energy: -1.279
local terms energy: -420.243764
where:
bonds (distance) C4'-P energy: -79.846
bonds (distance) P-C4' energy: -79.518
flat angles C4'-P-C4' energy: -97.318
flat angles P-C4'-P energy: -59.124
tors. eta vs tors. theta energy: -104.439
Dist. restrs. and SS energy: 3.297 (S_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: 94
Temperature: 1.250000
Total energy: -1137.815064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.815064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.663338 (E_RNA)
where:
Base-Base interactions energy: -728.839
where: short stacking energy: -314.806
Base-Backbone interact. energy: -0.128
local terms energy: -410.696582
where:
bonds (distance) C4'-P energy: -75.204
bonds (distance) P-C4' energy: -86.360
flat angles C4'-P-C4' energy: -88.657
flat angles P-C4'-P energy: -54.546
tors. eta vs tors. theta energy: -105.930
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: 9, replica: 3
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -1089.847202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.847202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.953676 (E_RNA)
where:
Base-Base interactions energy: -735.670
where: short stacking energy: -318.737
Base-Backbone interact. energy: -1.537
local terms energy: -353.746839
where:
bonds (distance) C4'-P energy: -73.629
bonds (distance) P-C4' energy: -67.495
flat angles C4'-P-C4' energy: -79.977
flat angles P-C4'-P energy: -56.420
tors. eta vs tors. theta energy: -76.225
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: 4
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -1060.339458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.339458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.621760 (E_RNA)
where:
Base-Base interactions energy: -738.830
where: short stacking energy: -313.942
Base-Backbone interact. energy: 2.807
local terms energy: -325.598536
where:
bonds (distance) C4'-P energy: -54.633
bonds (distance) P-C4' energy: -79.653
flat angles C4'-P-C4' energy: -85.609
flat angles P-C4'-P energy: -30.528
tors. eta vs tors. theta energy: -75.176
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: 1, replica: 7
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -1675.323311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.323311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.739392 (E_RNA)
where:
Base-Base interactions energy: -1145.404
where: short stacking energy: -493.119
Base-Backbone interact. energy: -0.459
local terms energy: -530.875673
where:
bonds (distance) C4'-P energy: -92.378
bonds (distance) P-C4' energy: -95.660
flat angles C4'-P-C4' energy: -108.367
flat angles P-C4'-P energy: -76.654
tors. eta vs tors. theta energy: -157.816
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: 2, replica: 8
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -1650.510368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.510368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1650.982677 (E_RNA)
where:
Base-Base interactions energy: -1118.102
where: short stacking energy: -486.345
Base-Backbone interact. energy: 0.461
local terms energy: -533.341145
where:
bonds (distance) C4'-P energy: -100.320
bonds (distance) P-C4' energy: -100.554
flat angles C4'-P-C4' energy: -110.831
flat angles P-C4'-P energy: -78.543
tors. eta vs tors. theta energy: -143.093
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: 3, replica: 9
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -1444.060327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.060327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.604829 (E_RNA)
where:
Base-Base interactions energy: -961.807
where: short stacking energy: -430.857
Base-Backbone interact. energy: -0.696
local terms energy: -482.102558
where:
bonds (distance) C4'-P energy: -100.988
bonds (distance) P-C4' energy: -86.028
flat angles C4'-P-C4' energy: -92.962
flat angles P-C4'-P energy: -71.183
tors. eta vs tors. theta energy: -130.943
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -1479.528486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1479.528486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.602693 (E_RNA)
where:
Base-Base interactions energy: -1003.077
where: short stacking energy: -446.577
Base-Backbone interact. energy: -1.011
local terms energy: -477.513890
where:
bonds (distance) C4'-P energy: -83.618
bonds (distance) P-C4' energy: -92.418
flat angles C4'-P-C4' energy: -97.577
flat angles P-C4'-P energy: -73.511
tors. eta vs tors. theta energy: -130.389
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: 2
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -1306.046521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.046521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.250424 (E_RNA)
where:
Base-Base interactions energy: -891.843
where: short stacking energy: -387.927
Base-Backbone interact. energy: 0.324
local terms energy: -415.731096
where:
bonds (distance) C4'-P energy: -83.307
bonds (distance) P-C4' energy: -81.562
flat angles C4'-P-C4' energy: -88.358
flat angles P-C4'-P energy: -64.777
tors. eta vs tors. theta energy: -97.728
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: 6, replica: 1
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -1269.711124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.711124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.711976 (E_RNA)
where:
Base-Base interactions energy: -829.286
where: short stacking energy: -358.500
Base-Backbone interact. energy: -1.788
local terms energy: -439.637341
where:
bonds (distance) C4'-P energy: -95.833
bonds (distance) P-C4' energy: -90.697
flat angles C4'-P-C4' energy: -98.063
flat angles P-C4'-P energy: -53.388
tors. eta vs tors. theta energy: -101.656
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: 7, replica: 5
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -1218.938493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.938493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.228491 (E_RNA)
where:
Base-Base interactions energy: -831.380
where: short stacking energy: -352.262
Base-Backbone interact. energy: -2.477
local terms energy: -387.371329
where:
bonds (distance) C4'-P energy: -77.838
bonds (distance) P-C4' energy: -71.631
flat angles C4'-P-C4' energy: -99.819
flat angles P-C4'-P energy: -57.930
tors. eta vs tors. theta energy: -80.153
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: 6
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -1139.040144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.040144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.254554 (E_RNA)
where:
Base-Base interactions energy: -744.605
where: short stacking energy: -316.863
Base-Backbone interact. energy: -0.791
local terms energy: -394.859125
where:
bonds (distance) C4'-P energy: -74.460
bonds (distance) P-C4' energy: -85.123
flat angles C4'-P-C4' energy: -93.546
flat angles P-C4'-P energy: -59.320
tors. eta vs tors. theta energy: -82.411
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -1099.907243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.907243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.654682 (E_RNA)
where:
Base-Base interactions energy: -732.082
where: short stacking energy: -302.462
Base-Backbone interact. energy: 0.618
local terms energy: -370.190984
where:
bonds (distance) C4'-P energy: -73.094
bonds (distance) P-C4' energy: -79.221
flat angles C4'-P-C4' energy: -88.382
flat angles P-C4'-P energy: -51.630
tors. eta vs tors. theta energy: -77.864
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: 10, replica: 4
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -1061.927837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.927837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.808533 (E_RNA)
where:
Base-Base interactions energy: -716.256
where: short stacking energy: -299.270
Base-Backbone interact. energy: -0.025
local terms energy: -348.527499
where:
bonds (distance) C4'-P energy: -66.505
bonds (distance) P-C4' energy: -87.796
flat angles C4'-P-C4' energy: -67.656
flat angles P-C4'-P energy: -50.739
tors. eta vs tors. theta energy: -75.832
Dist. restrs. and SS energy: 2.881 (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: 7
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -1675.112875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.112875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.022907 (E_RNA)
where:
Base-Base interactions energy: -1136.078
where: short stacking energy: -508.538
Base-Backbone interact. energy: 1.410
local terms energy: -542.355102
where:
bonds (distance) C4'-P energy: -100.513
bonds (distance) P-C4' energy: -102.970
flat angles C4'-P-C4' energy: -108.493
flat angles P-C4'-P energy: -75.083
tors. eta vs tors. theta energy: -155.296
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -1610.784522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.784522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.767499 (E_RNA)
where:
Base-Base interactions energy: -1078.971
where: short stacking energy: -450.739
Base-Backbone interact. energy: -2.042
local terms energy: -530.754899
where:
bonds (distance) C4'-P energy: -102.983
bonds (distance) P-C4' energy: -92.141
flat angles C4'-P-C4' energy: -110.030
flat angles P-C4'-P energy: -87.099
tors. eta vs tors. theta energy: -138.503
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: 3, replica: 10
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -1549.726743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.726743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1550.859836 (E_RNA)
where:
Base-Base interactions energy: -1063.179
where: short stacking energy: -452.014
Base-Backbone interact. energy: -1.246
local terms energy: -486.434243
where:
bonds (distance) C4'-P energy: -91.694
bonds (distance) P-C4' energy: -93.366
flat angles C4'-P-C4' energy: -101.754
flat angles P-C4'-P energy: -56.017
tors. eta vs tors. theta energy: -143.603
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: 9
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -1408.034800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.034800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.955358 (E_RNA)
where:
Base-Base interactions energy: -916.635
where: short stacking energy: -420.949
Base-Backbone interact. energy: -2.195
local terms energy: -490.125573
where:
bonds (distance) C4'-P energy: -96.159
bonds (distance) P-C4' energy: -96.907
flat angles C4'-P-C4' energy: -97.662
flat angles P-C4'-P energy: -80.029
tors. eta vs tors. theta energy: -119.368
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -1317.409702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.409702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.541907 (E_RNA)
where:
Base-Base interactions energy: -883.554
where: short stacking energy: -375.915
Base-Backbone interact. energy: 8.400
local terms energy: -443.387761
where:
bonds (distance) C4'-P energy: -89.036
bonds (distance) P-C4' energy: -95.742
flat angles C4'-P-C4' energy: -87.004
flat angles P-C4'-P energy: -61.668
tors. eta vs tors. theta energy: -109.937
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: 1
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -1299.374536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.374536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.465434 (E_RNA)
where:
Base-Base interactions energy: -875.590
where: short stacking energy: -364.812
Base-Backbone interact. energy: 1.286
local terms energy: -426.161233
where:
bonds (distance) C4'-P energy: -90.149
bonds (distance) P-C4' energy: -96.790
flat angles C4'-P-C4' energy: -89.087
flat angles P-C4'-P energy: -55.293
tors. eta vs tors. theta energy: -94.842
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: 7, replica: 5
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -1215.220390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.220390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.840915 (E_RNA)
where:
Base-Base interactions energy: -802.653
where: short stacking energy: -339.515
Base-Backbone interact. energy: 0.535
local terms energy: -414.723278
where:
bonds (distance) C4'-P energy: -80.649
bonds (distance) P-C4' energy: -83.901
flat angles C4'-P-C4' energy: -94.191
flat angles P-C4'-P energy: -62.513
tors. eta vs tors. theta energy: -93.470
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: 6
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -1128.969749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.969749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.301917 (E_RNA)
where:
Base-Base interactions energy: -743.476
where: short stacking energy: -304.560
Base-Backbone interact. energy: 1.816
local terms energy: -388.641875
where:
bonds (distance) C4'-P energy: -85.017
bonds (distance) P-C4' energy: -73.642
flat angles C4'-P-C4' energy: -88.421
flat angles P-C4'-P energy: -63.347
tors. eta vs tors. theta energy: -78.215
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: 9, replica: 4
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -1084.371558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.371558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.779553 (E_RNA)
where:
Base-Base interactions energy: -680.702
where: short stacking energy: -292.346
Base-Backbone interact. energy: -0.090
local terms energy: -404.987832
where:
bonds (distance) C4'-P energy: -73.439
bonds (distance) P-C4' energy: -94.994
flat angles C4'-P-C4' energy: -93.891
flat angles P-C4'-P energy: -62.962
tors. eta vs tors. theta energy: -79.701
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: 3
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -1073.669393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.669393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.179815 (E_RNA)
where:
Base-Base interactions energy: -695.869
where: short stacking energy: -293.412
Base-Backbone interact. energy: -1.012
local terms energy: -378.298919
where:
bonds (distance) C4'-P energy: -77.085
bonds (distance) P-C4' energy: -96.636
flat angles C4'-P-C4' energy: -73.818
flat angles P-C4'-P energy: -54.449
tors. eta vs tors. theta energy: -76.311
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: 7
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1693.023190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.023190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1694.868633 (E_RNA)
where:
Base-Base interactions energy: -1149.603
where: short stacking energy: -506.655
Base-Backbone interact. energy: -1.823
local terms energy: -543.442758
where:
bonds (distance) C4'-P energy: -98.637
bonds (distance) P-C4' energy: -102.958
flat angles C4'-P-C4' energy: -108.717
flat angles P-C4'-P energy: -77.043
tors. eta vs tors. theta energy: -156.088
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: 2, replica: 8
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -1616.836972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.836972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.501800 (E_RNA)
where:
Base-Base interactions energy: -1088.322
where: short stacking energy: -498.853
Base-Backbone interact. energy: -0.794
local terms energy: -529.385987
where:
bonds (distance) C4'-P energy: -98.009
bonds (distance) P-C4' energy: -92.920
flat angles C4'-P-C4' energy: -113.160
flat angles P-C4'-P energy: -67.976
tors. eta vs tors. theta energy: -157.321
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: 3, replica: 10
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -1546.384075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.384075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.072819 (E_RNA)
where:
Base-Base interactions energy: -1047.304
where: short stacking energy: -487.402
Base-Backbone interact. energy: 0.002
local terms energy: -500.770940
where:
bonds (distance) C4'-P energy: -92.405
bonds (distance) P-C4' energy: -86.275
flat angles C4'-P-C4' energy: -102.878
flat angles P-C4'-P energy: -70.273
tors. eta vs tors. theta energy: -148.941
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -1390.246503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.246503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.853275 (E_RNA)
where:
Base-Base interactions energy: -917.449
where: short stacking energy: -404.502
Base-Backbone interact. energy: 2.705
local terms energy: -476.109470
where:
bonds (distance) C4'-P energy: -86.661
bonds (distance) P-C4' energy: -94.497
flat angles C4'-P-C4' energy: -101.295
flat angles P-C4'-P energy: -76.855
tors. eta vs tors. theta energy: -116.802
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -1315.445177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.445177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.542936 (E_RNA)
where:
Base-Base interactions energy: -885.099
where: short stacking energy: -377.374
Base-Backbone interact. energy: 0.033
local terms energy: -431.477012
where:
bonds (distance) C4'-P energy: -91.738
bonds (distance) P-C4' energy: -84.039
flat angles C4'-P-C4' energy: -88.173
flat angles P-C4'-P energy: -62.991
tors. eta vs tors. theta energy: -104.535
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -1268.314108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.314108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.513799 (E_RNA)
where:
Base-Base interactions energy: -824.129
where: short stacking energy: -353.652
Base-Backbone interact. energy: -1.158
local terms energy: -445.227130
where:
bonds (distance) C4'-P energy: -92.825
bonds (distance) P-C4' energy: -92.556
flat angles C4'-P-C4' energy: -104.636
flat angles P-C4'-P energy: -56.354
tors. eta vs tors. theta energy: -98.857
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -1256.910524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.910524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.039327 (E_RNA)
where:
Base-Base interactions energy: -803.121
where: short stacking energy: -348.127
Base-Backbone interact. energy: -3.664
local terms energy: -451.254333
where:
bonds (distance) C4'-P energy: -80.202
bonds (distance) P-C4' energy: -96.028
flat angles C4'-P-C4' energy: -98.908
flat angles P-C4'-P energy: -69.470
tors. eta vs tors. theta energy: -106.646
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: 6
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -1121.157668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.157668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.288845 (E_RNA)
where:
Base-Base interactions energy: -733.875
where: short stacking energy: -330.480
Base-Backbone interact. energy: 0.183
local terms energy: -389.596020
where:
bonds (distance) C4'-P energy: -89.757
bonds (distance) P-C4' energy: -69.421
flat angles C4'-P-C4' energy: -86.485
flat angles P-C4'-P energy: -53.637
tors. eta vs tors. theta energy: -90.296
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: 9, replica: 4
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -1080.871894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.871894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.937455 (E_RNA)
where:
Base-Base interactions energy: -731.832
where: short stacking energy: -305.313
Base-Backbone interact. energy: -2.109
local terms energy: -347.996104
where:
bonds (distance) C4'-P energy: -83.516
bonds (distance) P-C4' energy: -72.364
flat angles C4'-P-C4' energy: -76.034
flat angles P-C4'-P energy: -42.731
tors. eta vs tors. theta energy: -73.351
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: 3
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -1082.572623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.572623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.925644 (E_RNA)
where:
Base-Base interactions energy: -724.141
where: short stacking energy: -316.492
Base-Backbone interact. energy: 1.548
local terms energy: -361.332861
where:
bonds (distance) C4'-P energy: -75.726
bonds (distance) P-C4' energy: -66.255
flat angles C4'-P-C4' energy: -87.593
flat angles P-C4'-P energy: -50.740
tors. eta vs tors. theta energy: -81.017
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -1693.935427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.935427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1694.500474 (E_RNA)
where:
Base-Base interactions energy: -1142.008
where: short stacking energy: -503.522
Base-Backbone interact. energy: -2.032
local terms energy: -550.460065
where:
bonds (distance) C4'-P energy: -96.550
bonds (distance) P-C4' energy: -101.062
flat angles C4'-P-C4' energy: -108.741
flat angles P-C4'-P energy: -79.369
tors. eta vs tors. theta energy: -164.737
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -1620.538508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.538508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.609568 (E_RNA)
where:
Base-Base interactions energy: -1101.450
where: short stacking energy: -459.428
Base-Backbone interact. energy: -0.549
local terms energy: -519.610784
where:
bonds (distance) C4'-P energy: -104.480
bonds (distance) P-C4' energy: -92.586
flat angles C4'-P-C4' energy: -98.488
flat angles P-C4'-P energy: -83.465
tors. eta vs tors. theta energy: -140.592
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: 98
Temperature: 1.000000
Total energy: -1511.490701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1511.490701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1512.834747 (E_RNA)
where:
Base-Base interactions energy: -1019.644
where: short stacking energy: -461.420
Base-Backbone interact. energy: 0.906
local terms energy: -494.096775
where:
bonds (distance) C4'-P energy: -78.893
bonds (distance) P-C4' energy: -89.667
flat angles C4'-P-C4' energy: -106.227
flat angles P-C4'-P energy: -73.764
tors. eta vs tors. theta energy: -145.546
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: 4, replica: 9
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -1383.583194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.583194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.080175 (E_RNA)
where:
Base-Base interactions energy: -922.806
where: short stacking energy: -417.302
Base-Backbone interact. energy: -0.768
local terms energy: -461.505974
where:
bonds (distance) C4'-P energy: -73.760
bonds (distance) P-C4' energy: -93.931
flat angles C4'-P-C4' energy: -106.529
flat angles P-C4'-P energy: -66.049
tors. eta vs tors. theta energy: -121.238
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -1358.075613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.075613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.887609 (E_RNA)
where:
Base-Base interactions energy: -896.004
where: short stacking energy: -383.288
Base-Backbone interact. energy: -2.680
local terms energy: -461.203502
where:
bonds (distance) C4'-P energy: -89.954
bonds (distance) P-C4' energy: -86.665
flat angles C4'-P-C4' energy: -94.732
flat angles P-C4'-P energy: -64.719
tors. eta vs tors. theta energy: -125.133
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: 6, replica: 1
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -1300.918419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.918419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.654714 (E_RNA)
where:
Base-Base interactions energy: -874.078
where: short stacking energy: -385.561
Base-Backbone interact. energy: -2.320
local terms energy: -425.256888
where:
bonds (distance) C4'-P energy: -75.865
bonds (distance) P-C4' energy: -94.990
flat angles C4'-P-C4' energy: -82.497
flat angles P-C4'-P energy: -58.431
tors. eta vs tors. theta energy: -113.475
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: 5
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -1231.517680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.517680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.459451 (E_RNA)
where:
Base-Base interactions energy: -825.376
where: short stacking energy: -345.457
Base-Backbone interact. energy: -1.554
local terms energy: -406.529143
where:
bonds (distance) C4'-P energy: -84.143
bonds (distance) P-C4' energy: -95.093
flat angles C4'-P-C4' energy: -88.699
flat angles P-C4'-P energy: -49.878
tors. eta vs tors. theta energy: -88.716
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: 8, replica: 6
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -1128.503414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.503414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.538285 (E_RNA)
where:
Base-Base interactions energy: -734.619
where: short stacking energy: -324.024
Base-Backbone interact. energy: 0.089
local terms energy: -395.008732
where:
bonds (distance) C4'-P energy: -76.200
bonds (distance) P-C4' energy: -81.059
flat angles C4'-P-C4' energy: -89.630
flat angles P-C4'-P energy: -58.931
tors. eta vs tors. theta energy: -89.190
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: 9, replica: 3
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -1110.201361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.201361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.418592 (E_RNA)
where:
Base-Base interactions energy: -753.547
where: short stacking energy: -316.254
Base-Backbone interact. energy: 0.499
local terms energy: -358.370664
where:
bonds (distance) C4'-P energy: -57.425
bonds (distance) P-C4' energy: -78.428
flat angles C4'-P-C4' energy: -84.949
flat angles P-C4'-P energy: -55.770
tors. eta vs tors. theta energy: -81.798
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: 10, replica: 4
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -1090.551701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.551701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.930417 (E_RNA)
where:
Base-Base interactions energy: -718.839
where: short stacking energy: -311.837
Base-Backbone interact. energy: -0.934
local terms energy: -371.156693
where:
bonds (distance) C4'-P energy: -82.360
bonds (distance) P-C4' energy: -76.232
flat angles C4'-P-C4' energy: -73.150
flat angles P-C4'-P energy: -54.141
tors. eta vs tors. theta energy: -85.273
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: 1, replica: 7
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -1686.831660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.831660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.208240 (E_RNA)
where:
Base-Base interactions energy: -1141.957
where: short stacking energy: -491.895
Base-Backbone interact. energy: -0.311
local terms energy: -545.939707
where:
bonds (distance) C4'-P energy: -93.810
bonds (distance) P-C4' energy: -94.861
flat angles C4'-P-C4' energy: -112.898
flat angles P-C4'-P energy: -80.145
tors. eta vs tors. theta energy: -164.226
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: 2, replica: 8
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -1665.423896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.423896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.097140 (E_RNA)
where:
Base-Base interactions energy: -1133.036
where: short stacking energy: -480.225
Base-Backbone interact. energy: -0.614
local terms energy: -532.446165
where:
bonds (distance) C4'-P energy: -97.711
bonds (distance) P-C4' energy: -107.494
flat angles C4'-P-C4' energy: -111.326
flat angles P-C4'-P energy: -77.406
tors. eta vs tors. theta energy: -138.510
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: 3, replica: 10
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -1467.139968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.139968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1468.045167 (E_RNA)
where:
Base-Base interactions energy: -975.038
where: short stacking energy: -439.478
Base-Backbone interact. energy: -0.316
local terms energy: -492.691303
where:
bonds (distance) C4'-P energy: -92.831
bonds (distance) P-C4' energy: -89.763
flat angles C4'-P-C4' energy: -104.641
flat angles P-C4'-P energy: -73.248
tors. eta vs tors. theta energy: -132.209
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: 99
Temperature: 1.050000
Total energy: -1390.919406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.919406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.410156 (E_RNA)
where:
Base-Base interactions energy: -921.997
where: short stacking energy: -399.221
Base-Backbone interact. energy: -0.721
local terms energy: -468.691997
where:
bonds (distance) C4'-P energy: -82.848
bonds (distance) P-C4' energy: -95.192
flat angles C4'-P-C4' energy: -93.999
flat angles P-C4'-P energy: -75.417
tors. eta vs tors. theta energy: -121.235
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: 5, replica: 2
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -1323.163286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.163286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.162912 (E_RNA)
where:
Base-Base interactions energy: -873.378
where: short stacking energy: -397.528
Base-Backbone interact. energy: 2.599
local terms energy: -453.383876
where:
bonds (distance) C4'-P energy: -93.463
bonds (distance) P-C4' energy: -86.922
flat angles C4'-P-C4' energy: -94.464
flat angles P-C4'-P energy: -58.995
tors. eta vs tors. theta energy: -119.540
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -1305.850650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.850650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.904215 (E_RNA)
where:
Base-Base interactions energy: -885.710
where: short stacking energy: -360.397
Base-Backbone interact. energy: -0.244
local terms energy: -420.950087
where:
bonds (distance) C4'-P energy: -95.539
bonds (distance) P-C4' energy: -72.812
flat angles C4'-P-C4' energy: -94.694
flat angles P-C4'-P energy: -60.117
tors. eta vs tors. theta energy: -97.789
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: 5
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -1234.408546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.408546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.076347 (E_RNA)
where:
Base-Base interactions energy: -824.990
where: short stacking energy: -354.640
Base-Backbone interact. energy: -0.546
local terms energy: -410.541245
where:
bonds (distance) C4'-P energy: -67.644
bonds (distance) P-C4' energy: -83.308
flat angles C4'-P-C4' energy: -94.635
flat angles P-C4'-P energy: -65.266
tors. eta vs tors. theta energy: -99.687
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: 8, replica: 3
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -1124.609474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.609474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.591432 (E_RNA)
where:
Base-Base interactions energy: -740.310
where: short stacking energy: -347.045
Base-Backbone interact. energy: -1.636
local terms energy: -383.645331
where:
bonds (distance) C4'-P energy: -76.394
bonds (distance) P-C4' energy: -79.124
flat angles C4'-P-C4' energy: -85.610
flat angles P-C4'-P energy: -55.643
tors. eta vs tors. theta energy: -86.874
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: 9, replica: 6
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -1108.663288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.663288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.765582 (E_RNA)
where:
Base-Base interactions energy: -727.045
where: short stacking energy: -317.477
Base-Backbone interact. energy: 1.645
local terms energy: -385.365722
where:
bonds (distance) C4'-P energy: -66.080
bonds (distance) P-C4' energy: -73.429
flat angles C4'-P-C4' energy: -93.930
flat angles P-C4'-P energy: -52.053
tors. eta vs tors. theta energy: -99.875
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -1048.695031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.695031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.460397 (E_RNA)
where:
Base-Base interactions energy: -690.195
where: short stacking energy: -303.833
Base-Backbone interact. energy: -1.132
local terms energy: -359.132421
where:
bonds (distance) C4'-P energy: -81.268
bonds (distance) P-C4' energy: -62.283
flat angles C4'-P-C4' energy: -75.898
flat angles P-C4'-P energy: -67.012
tors. eta vs tors. theta energy: -72.671
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1673.807029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.807029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.863181 (E_RNA)
where:
Base-Base interactions energy: -1151.704
where: short stacking energy: -486.429
Base-Backbone interact. energy: 0.240
local terms energy: -523.399138
where:
bonds (distance) C4'-P energy: -98.727
bonds (distance) P-C4' energy: -87.861
flat angles C4'-P-C4' energy: -105.154
flat angles P-C4'-P energy: -79.480
tors. eta vs tors. theta energy: -152.177
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: 2, replica: 8
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -1630.224604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.224604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.046558 (E_RNA)
where:
Base-Base interactions energy: -1118.663
where: short stacking energy: -501.511
Base-Backbone interact. energy: -2.074
local terms energy: -510.309497
where:
bonds (distance) C4'-P energy: -82.423
bonds (distance) P-C4' energy: -90.249
flat angles C4'-P-C4' energy: -110.098
flat angles P-C4'-P energy: -80.324
tors. eta vs tors. theta energy: -147.216
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: 3, replica: 10
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -1512.189055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.189055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.264486 (E_RNA)
where:
Base-Base interactions energy: -1022.769
where: short stacking energy: -448.828
Base-Backbone interact. energy: -2.691
local terms energy: -487.805303
where:
bonds (distance) C4'-P energy: -89.059
bonds (distance) P-C4' energy: -85.337
flat angles C4'-P-C4' energy: -105.669
flat angles P-C4'-P energy: -75.624
tors. eta vs tors. theta energy: -132.117
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: 4, replica: 9
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -1406.876527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1406.876527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.025531 (E_RNA)
where:
Base-Base interactions energy: -950.767
where: short stacking energy: -404.418
Base-Backbone interact. energy: -1.173
local terms energy: -456.085677
where:
bonds (distance) C4'-P energy: -89.997
bonds (distance) P-C4' energy: -95.936
flat angles C4'-P-C4' energy: -94.335
flat angles P-C4'-P energy: -70.203
tors. eta vs tors. theta energy: -105.616
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: 2
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -1343.900741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.900741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.324282 (E_RNA)
where:
Base-Base interactions energy: -892.158
where: short stacking energy: -391.885
Base-Backbone interact. energy: -2.490
local terms energy: -449.676360
where:
bonds (distance) C4'-P energy: -82.151
bonds (distance) P-C4' energy: -92.388
flat angles C4'-P-C4' energy: -91.289
flat angles P-C4'-P energy: -68.923
tors. eta vs tors. theta energy: -114.925
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -1338.934402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.934402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.670094 (E_RNA)
where:
Base-Base interactions energy: -917.651
where: short stacking energy: -398.555
Base-Backbone interact. energy: -1.459
local terms energy: -420.559818
where:
bonds (distance) C4'-P energy: -88.130
bonds (distance) P-C4' energy: -82.183
flat angles C4'-P-C4' energy: -102.892
flat angles P-C4'-P energy: -49.782
tors. eta vs tors. theta energy: -97.573
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: 5
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -1240.122801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.122801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.240572 (E_RNA)
where:
Base-Base interactions energy: -832.659
where: short stacking energy: -351.678
Base-Backbone interact. energy: 6.607
local terms energy: -415.187894
where:
bonds (distance) C4'-P energy: -90.162
bonds (distance) P-C4' energy: -84.708
flat angles C4'-P-C4' energy: -91.513
flat angles P-C4'-P energy: -49.036
tors. eta vs tors. theta energy: -99.769
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: 8, replica: 3
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -1128.265446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.265446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.859538 (E_RNA)
where:
Base-Base interactions energy: -757.094
where: short stacking energy: -336.035
Base-Backbone interact. energy: -0.342
local terms energy: -372.423847
where:
bonds (distance) C4'-P energy: -67.374
bonds (distance) P-C4' energy: -83.677
flat angles C4'-P-C4' energy: -79.882
flat angles P-C4'-P energy: -57.377
tors. eta vs tors. theta energy: -84.114
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: 9, replica: 6
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -1116.747520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.747520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.559540 (E_RNA)
where:
Base-Base interactions energy: -724.596
where: short stacking energy: -310.402
Base-Backbone interact. energy: -3.211
local terms energy: -390.752911
where:
bonds (distance) C4'-P energy: -85.841
bonds (distance) P-C4' energy: -84.921
flat angles C4'-P-C4' energy: -85.634
flat angles P-C4'-P energy: -48.860
tors. eta vs tors. theta energy: -85.498
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: 4
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -1058.516725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.516725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.214794 (E_RNA)
where:
Base-Base interactions energy: -681.545
where: short stacking energy: -281.440
Base-Backbone interact. energy: 2.070
local terms energy: -380.739877
where:
bonds (distance) C4'-P energy: -88.247
bonds (distance) P-C4' energy: -67.586
flat angles C4'-P-C4' energy: -85.024
flat angles P-C4'-P energy: -60.996
tors. eta vs tors. theta energy: -78.888
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: 1, replica: 7
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1678.850921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.850921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.837689 (E_RNA)
where:
Base-Base interactions energy: -1116.084
where: short stacking energy: -504.300
Base-Backbone interact. energy: -1.119
local terms energy: -562.635239
where:
bonds (distance) C4'-P energy: -97.724
bonds (distance) P-C4' energy: -105.665
flat angles C4'-P-C4' energy: -110.688
flat angles P-C4'-P energy: -90.734
tors. eta vs tors. theta energy: -157.824
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: 8
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -1600.932589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.932589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.477223 (E_RNA)
where:
Base-Base interactions energy: -1082.398
where: short stacking energy: -474.766
Base-Backbone interact. energy: -0.747
local terms energy: -518.332235
where:
bonds (distance) C4'-P energy: -98.371
bonds (distance) P-C4' energy: -97.061
flat angles C4'-P-C4' energy: -110.191
flat angles P-C4'-P energy: -63.383
tors. eta vs tors. theta energy: -149.327
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: 10
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -1529.118181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.118181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.120169 (E_RNA)
where:
Base-Base interactions energy: -1010.637
where: short stacking energy: -470.752
Base-Backbone interact. energy: -3.439
local terms energy: -516.044298
where:
bonds (distance) C4'-P energy: -97.945
bonds (distance) P-C4' energy: -93.649
flat angles C4'-P-C4' energy: -103.559
flat angles P-C4'-P energy: -74.225
tors. eta vs tors. theta energy: -146.667
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: 4, replica: 9
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -1399.820700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.820700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.813994 (E_RNA)
where:
Base-Base interactions energy: -946.736
where: short stacking energy: -416.329
Base-Backbone interact. energy: -2.460
local terms energy: -451.618013
where:
bonds (distance) C4'-P energy: -86.618
bonds (distance) P-C4' energy: -84.663
flat angles C4'-P-C4' energy: -106.683
flat angles P-C4'-P energy: -46.995
tors. eta vs tors. theta energy: -126.659
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -1356.256399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.256399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.208478 (E_RNA)
where:
Base-Base interactions energy: -907.415
where: short stacking energy: -390.730
Base-Backbone interact. energy: -2.311
local terms energy: -447.482376
where:
bonds (distance) C4'-P energy: -75.554
bonds (distance) P-C4' energy: -90.488
flat angles C4'-P-C4' energy: -107.039
flat angles P-C4'-P energy: -63.064
tors. eta vs tors. theta energy: -111.338
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: 6, replica: 5
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -1297.439961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.439961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.198215 (E_RNA)
where:
Base-Base interactions energy: -854.688
where: short stacking energy: -406.765
Base-Backbone interact. energy: -0.614
local terms energy: -443.896433
where:
bonds (distance) C4'-P energy: -90.707
bonds (distance) P-C4' energy: -74.796
flat angles C4'-P-C4' energy: -96.863
flat angles P-C4'-P energy: -68.971
tors. eta vs tors. theta energy: -112.560
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: 7, replica: 1
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -1317.017750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.017750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.223186 (E_RNA)
where:
Base-Base interactions energy: -892.239
where: short stacking energy: -388.220
Base-Backbone interact. energy: -2.747
local terms energy: -424.237131
where:
bonds (distance) C4'-P energy: -76.156
bonds (distance) P-C4' energy: -85.939
flat angles C4'-P-C4' energy: -88.319
flat angles P-C4'-P energy: -63.424
tors. eta vs tors. theta energy: -110.399
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: 8, replica: 3
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -1141.862147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.862147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.697934 (E_RNA)
where:
Base-Base interactions energy: -742.117
where: short stacking energy: -316.502
Base-Backbone interact. energy: 1.299
local terms energy: -401.879773
where:
bonds (distance) C4'-P energy: -83.907
bonds (distance) P-C4' energy: -81.712
flat angles C4'-P-C4' energy: -93.654
flat angles P-C4'-P energy: -55.360
tors. eta vs tors. theta energy: -87.247
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: 101
Temperature: 1.300000
Total energy: -1118.366201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.366201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.781191 (E_RNA)
where:
Base-Base interactions energy: -720.057
where: short stacking energy: -308.244
Base-Backbone interact. energy: -2.242
local terms energy: -397.482258
where:
bonds (distance) C4'-P energy: -80.605
bonds (distance) P-C4' energy: -83.159
flat angles C4'-P-C4' energy: -88.422
flat angles P-C4'-P energy: -66.966
tors. eta vs tors. theta energy: -78.330
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: 10, replica: 4
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -1052.089453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.089453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.930877 (E_RNA)
where:
Base-Base interactions energy: -705.289
where: short stacking energy: -306.580
Base-Backbone interact. energy: -0.662
local terms energy: -349.980353
where:
bonds (distance) C4'-P energy: -73.740
bonds (distance) P-C4' energy: -73.744
flat angles C4'-P-C4' energy: -71.647
flat angles P-C4'-P energy: -49.126
tors. eta vs tors. theta energy: -81.723
Dist. restrs. and SS energy: 3.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -1684.712710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.712710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.440226 (E_RNA)
where:
Base-Base interactions energy: -1111.586
where: short stacking energy: -508.580
Base-Backbone interact. energy: -3.852
local terms energy: -570.002320
where:
bonds (distance) C4'-P energy: -100.484
bonds (distance) P-C4' energy: -102.510
flat angles C4'-P-C4' energy: -113.765
flat angles P-C4'-P energy: -87.158
tors. eta vs tors. theta energy: -166.085
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -1632.597375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.597375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.355837 (E_RNA)
where:
Base-Base interactions energy: -1096.891
where: short stacking energy: -489.231
Base-Backbone interact. energy: -2.646
local terms energy: -533.818284
where:
bonds (distance) C4'-P energy: -93.522
bonds (distance) P-C4' energy: -101.303
flat angles C4'-P-C4' energy: -108.801
flat angles P-C4'-P energy: -70.595
tors. eta vs tors. theta energy: -159.597
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: 3, replica: 10
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -1503.692665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.692665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.990727 (E_RNA)
where:
Base-Base interactions energy: -1015.807
where: short stacking energy: -454.272
Base-Backbone interact. energy: 1.094
local terms energy: -490.277925
where:
bonds (distance) C4'-P energy: -84.756
bonds (distance) P-C4' energy: -89.413
flat angles C4'-P-C4' energy: -105.004
flat angles P-C4'-P energy: -74.263
tors. eta vs tors. theta energy: -136.841
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: 4, replica: 9
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -1434.621526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.621526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.319555 (E_RNA)
where:
Base-Base interactions energy: -946.655
where: short stacking energy: -418.725
Base-Backbone interact. energy: -0.824
local terms energy: -487.840129
where:
bonds (distance) C4'-P energy: -96.495
bonds (distance) P-C4' energy: -90.673
flat angles C4'-P-C4' energy: -101.656
flat angles P-C4'-P energy: -73.960
tors. eta vs tors. theta energy: -125.056
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: 2
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -1311.400067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.400067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.649793 (E_RNA)
where:
Base-Base interactions energy: -870.065
where: short stacking energy: -377.183
Base-Backbone interact. energy: 0.641
local terms energy: -443.225732
where:
bonds (distance) C4'-P energy: -94.376
bonds (distance) P-C4' energy: -89.262
flat angles C4'-P-C4' energy: -95.023
flat angles P-C4'-P energy: -59.450
tors. eta vs tors. theta energy: -105.115
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: 6, replica: 5
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -1264.058234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.058234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.803180 (E_RNA)
where:
Base-Base interactions energy: -840.289
where: short stacking energy: -387.655
Base-Backbone interact. energy: -0.508
local terms energy: -426.005921
where:
bonds (distance) C4'-P energy: -93.027
bonds (distance) P-C4' energy: -75.514
flat angles C4'-P-C4' energy: -88.151
flat angles P-C4'-P energy: -61.515
tors. eta vs tors. theta energy: -107.799
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: 7, replica: 1
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -1311.011709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.011709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.376250 (E_RNA)
where:
Base-Base interactions energy: -901.720
where: short stacking energy: -376.987
Base-Backbone interact. energy: 0.376
local terms energy: -411.032935
where:
bonds (distance) C4'-P energy: -83.926
bonds (distance) P-C4' energy: -93.977
flat angles C4'-P-C4' energy: -79.531
flat angles P-C4'-P energy: -57.167
tors. eta vs tors. theta energy: -96.433
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: 3
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -1132.592005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.592005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.159075 (E_RNA)
where:
Base-Base interactions energy: -724.273
where: short stacking energy: -315.927
Base-Backbone interact. energy: 5.281
local terms energy: -415.167074
where:
bonds (distance) C4'-P energy: -80.677
bonds (distance) P-C4' energy: -86.448
flat angles C4'-P-C4' energy: -96.612
flat angles P-C4'-P energy: -62.792
tors. eta vs tors. theta energy: -88.638
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: 9, replica: 6
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -1105.908208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.908208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.520988 (E_RNA)
where:
Base-Base interactions energy: -720.148
where: short stacking energy: -312.793
Base-Backbone interact. energy: 0.463
local terms energy: -387.836322
where:
bonds (distance) C4'-P energy: -78.081
bonds (distance) P-C4' energy: -71.343
flat angles C4'-P-C4' energy: -90.724
flat angles P-C4'-P energy: -53.088
tors. eta vs tors. theta energy: -94.600
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: 10, replica: 4
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -1058.433428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.433428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.194418 (E_RNA)
where:
Base-Base interactions energy: -700.225
where: short stacking energy: -287.967
Base-Backbone interact. energy: -0.481
local terms energy: -359.487884
where:
bonds (distance) C4'-P energy: -76.687
bonds (distance) P-C4' energy: -68.967
flat angles C4'-P-C4' energy: -82.606
flat angles P-C4'-P energy: -57.272
tors. eta vs tors. theta energy: -73.957
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: 7
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1701.391150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.391150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.455106 (E_RNA)
where:
Base-Base interactions energy: -1129.896
where: short stacking energy: -484.786
Base-Backbone interact. energy: -3.212
local terms energy: -569.346423
where:
bonds (distance) C4'-P energy: -105.733
bonds (distance) P-C4' energy: -106.941
flat angles C4'-P-C4' energy: -118.539
flat angles P-C4'-P energy: -83.331
tors. eta vs tors. theta energy: -154.802
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: 2, replica: 8
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -1648.669373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1648.669373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.824879 (E_RNA)
where:
Base-Base interactions energy: -1126.610
where: short stacking energy: -486.201
Base-Backbone interact. energy: -2.899
local terms energy: -520.315900
where:
bonds (distance) C4'-P energy: -101.561
bonds (distance) P-C4' energy: -96.644
flat angles C4'-P-C4' energy: -107.848
flat angles P-C4'-P energy: -77.220
tors. eta vs tors. theta energy: -137.043
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: 3, replica: 10
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -1561.902481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.902481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.190558 (E_RNA)
where:
Base-Base interactions energy: -1044.643
where: short stacking energy: -457.054
Base-Backbone interact. energy: -1.671
local terms energy: -517.876217
where:
bonds (distance) C4'-P energy: -106.186
bonds (distance) P-C4' energy: -98.841
flat angles C4'-P-C4' energy: -103.356
flat angles P-C4'-P energy: -67.795
tors. eta vs tors. theta energy: -141.698
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: 4, replica: 9
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -1420.827247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.827247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.965847 (E_RNA)
where:
Base-Base interactions energy: -932.412
where: short stacking energy: -422.188
Base-Backbone interact. energy: -2.907
local terms energy: -486.646814
where:
bonds (distance) C4'-P energy: -105.088
bonds (distance) P-C4' energy: -87.602
flat angles C4'-P-C4' energy: -103.040
flat angles P-C4'-P energy: -60.716
tors. eta vs tors. theta energy: -130.201
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -1319.404636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.404636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.910563 (E_RNA)
where:
Base-Base interactions energy: -875.999
where: short stacking energy: -363.601
Base-Backbone interact. energy: -0.543
local terms energy: -443.368501
where:
bonds (distance) C4'-P energy: -100.588
bonds (distance) P-C4' energy: -81.826
flat angles C4'-P-C4' energy: -95.043
flat angles P-C4'-P energy: -53.997
tors. eta vs tors. theta energy: -111.915
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: 6, replica: 1
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -1436.844309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.844309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.083083 (E_RNA)
where:
Base-Base interactions energy: -975.433
where: short stacking energy: -415.327
Base-Backbone interact. energy: -1.200
local terms energy: -461.450092
where:
bonds (distance) C4'-P energy: -92.450
bonds (distance) P-C4' energy: -81.478
flat angles C4'-P-C4' energy: -107.675
flat angles P-C4'-P energy: -55.175
tors. eta vs tors. theta energy: -124.672
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: 5
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -1225.960445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.960445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.201962 (E_RNA)
where:
Base-Base interactions energy: -829.471
where: short stacking energy: -346.952
Base-Backbone interact. energy: -0.818
local terms energy: -396.912989
where:
bonds (distance) C4'-P energy: -86.157
bonds (distance) P-C4' energy: -73.082
flat angles C4'-P-C4' energy: -89.914
flat angles P-C4'-P energy: -58.929
tors. eta vs tors. theta energy: -88.830
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: 8, replica: 6
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -1151.159089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.159089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.702475 (E_RNA)
where:
Base-Base interactions energy: -739.515
where: short stacking energy: -329.470
Base-Backbone interact. energy: -3.200
local terms energy: -409.986752
where:
bonds (distance) C4'-P energy: -75.695
bonds (distance) P-C4' energy: -89.598
flat angles C4'-P-C4' energy: -93.791
flat angles P-C4'-P energy: -55.657
tors. eta vs tors. theta energy: -95.246
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: 3
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -1106.157794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.157794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.397481 (E_RNA)
where:
Base-Base interactions energy: -719.120
where: short stacking energy: -298.269
Base-Backbone interact. energy: 3.117
local terms energy: -392.394378
where:
bonds (distance) C4'-P energy: -76.733
bonds (distance) P-C4' energy: -79.132
flat angles C4'-P-C4' energy: -95.674
flat angles P-C4'-P energy: -64.576
tors. eta vs tors. theta energy: -76.280
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: 10, replica: 4
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -1044.500311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.500311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.437066 (E_RNA)
where:
Base-Base interactions energy: -700.216
where: short stacking energy: -297.515
Base-Backbone interact. energy: -1.135
local terms energy: -344.086191
where:
bonds (distance) C4'-P energy: -75.038
bonds (distance) P-C4' energy: -70.813
flat angles C4'-P-C4' energy: -77.943
flat angles P-C4'-P energy: -44.721
tors. eta vs tors. theta energy: -75.571
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: 1, replica: 7
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -1701.633700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.633700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.734621 (E_RNA)
where:
Base-Base interactions energy: -1151.474
where: short stacking energy: -491.292
Base-Backbone interact. energy: -2.823
local terms energy: -548.438137
where:
bonds (distance) C4'-P energy: -101.110
bonds (distance) P-C4' energy: -107.907
flat angles C4'-P-C4' energy: -100.186
flat angles P-C4'-P energy: -81.773
tors. eta vs tors. theta energy: -157.463
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -1635.515977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.515977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1636.024845 (E_RNA)
where:
Base-Base interactions energy: -1126.404
where: short stacking energy: -493.134
Base-Backbone interact. energy: -1.702
local terms energy: -507.918820
where:
bonds (distance) C4'-P energy: -85.219
bonds (distance) P-C4' energy: -87.457
flat angles C4'-P-C4' energy: -107.861
flat angles P-C4'-P energy: -78.971
tors. eta vs tors. theta energy: -148.411
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: 3, replica: 10
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -1518.852263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.852263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.683713 (E_RNA)
where:
Base-Base interactions energy: -1021.932
where: short stacking energy: -431.234
Base-Backbone interact. energy: -1.815
local terms energy: -495.936651
where:
bonds (distance) C4'-P energy: -80.736
bonds (distance) P-C4' energy: -97.357
flat angles C4'-P-C4' energy: -110.689
flat angles P-C4'-P energy: -76.465
tors. eta vs tors. theta energy: -130.689
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: 4, replica: 9
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -1390.146484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.146484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.046101 (E_RNA)
where:
Base-Base interactions energy: -912.545
where: short stacking energy: -407.982
Base-Backbone interact. energy: 2.145
local terms energy: -480.646849
where:
bonds (distance) C4'-P energy: -93.627
bonds (distance) P-C4' energy: -82.019
flat angles C4'-P-C4' energy: -107.121
flat angles P-C4'-P energy: -77.567
tors. eta vs tors. theta energy: -120.312
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: 5, replica: 2
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -1365.204376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.204376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.493499 (E_RNA)
where:
Base-Base interactions energy: -893.001
where: short stacking energy: -397.453
Base-Backbone interact. energy: -2.143
local terms energy: -471.348992
where:
bonds (distance) C4'-P energy: -90.252
bonds (distance) P-C4' energy: -93.747
flat angles C4'-P-C4' energy: -99.229
flat angles P-C4'-P energy: -68.064
tors. eta vs tors. theta energy: -120.057
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -1336.700190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.700190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.863328 (E_RNA)
where:
Base-Base interactions energy: -909.355
where: short stacking energy: -351.678
Base-Backbone interact. energy: 0.641
local terms energy: -429.149664
where:
bonds (distance) C4'-P energy: -85.297
bonds (distance) P-C4' energy: -75.905
flat angles C4'-P-C4' energy: -100.150
flat angles P-C4'-P energy: -70.832
tors. eta vs tors. theta energy: -96.964
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: 7, replica: 5
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -1220.298982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.298982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.428614 (E_RNA)
where:
Base-Base interactions energy: -794.012
where: short stacking energy: -329.814
Base-Backbone interact. energy: -4.235
local terms energy: -423.181531
where:
bonds (distance) C4'-P energy: -97.449
bonds (distance) P-C4' energy: -89.726
flat angles C4'-P-C4' energy: -91.605
flat angles P-C4'-P energy: -66.526
tors. eta vs tors. theta energy: -77.876
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: 8, replica: 6
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -1160.914837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.914837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.214706 (E_RNA)
where:
Base-Base interactions energy: -759.149
where: short stacking energy: -335.713
Base-Backbone interact. energy: 1.101
local terms energy: -404.166936
where:
bonds (distance) C4'-P energy: -76.296
bonds (distance) P-C4' energy: -86.044
flat angles C4'-P-C4' energy: -89.858
flat angles P-C4'-P energy: -58.170
tors. eta vs tors. theta energy: -93.800
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -1093.584275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.584275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.273809 (E_RNA)
where:
Base-Base interactions energy: -739.799
where: short stacking energy: -309.799
Base-Backbone interact. energy: -2.568
local terms energy: -352.906756
where:
bonds (distance) C4'-P energy: -89.625
bonds (distance) P-C4' energy: -61.856
flat angles C4'-P-C4' energy: -77.998
flat angles P-C4'-P energy: -45.238
tors. eta vs tors. theta energy: -78.190
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: 4
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -1074.242746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.242746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.384342 (E_RNA)
where:
Base-Base interactions energy: -706.625
where: short stacking energy: -293.070
Base-Backbone interact. energy: -1.024
local terms energy: -368.734765
where:
bonds (distance) C4'-P energy: -66.103
bonds (distance) P-C4' energy: -82.826
flat angles C4'-P-C4' energy: -95.210
flat angles P-C4'-P energy: -51.420
tors. eta vs tors. theta energy: -73.176
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: 1, replica: 7
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -1728.095672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1728.095672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1728.851455 (E_RNA)
where:
Base-Base interactions energy: -1177.441
where: short stacking energy: -508.343
Base-Backbone interact. energy: -2.075
local terms energy: -549.334947
where:
bonds (distance) C4'-P energy: -90.570
bonds (distance) P-C4' energy: -103.276
flat angles C4'-P-C4' energy: -116.803
flat angles P-C4'-P energy: -75.836
tors. eta vs tors. theta energy: -162.850
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: 105
Temperature: 0.950000
Total energy: -1656.448761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.448761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.512516 (E_RNA)
where:
Base-Base interactions energy: -1134.807
where: short stacking energy: -496.427
Base-Backbone interact. energy: 0.901
local terms energy: -523.606992
where:
bonds (distance) C4'-P energy: -91.016
bonds (distance) P-C4' energy: -93.056
flat angles C4'-P-C4' energy: -110.921
flat angles P-C4'-P energy: -77.979
tors. eta vs tors. theta energy: -150.635
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -1524.743009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.743009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.841307 (E_RNA)
where:
Base-Base interactions energy: -1029.427
where: short stacking energy: -430.564
Base-Backbone interact. energy: -0.002
local terms energy: -496.412892
where:
bonds (distance) C4'-P energy: -93.368
bonds (distance) P-C4' energy: -91.026
flat angles C4'-P-C4' energy: -112.489
flat angles P-C4'-P energy: -66.277
tors. eta vs tors. theta energy: -133.253
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: 4, replica: 9
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -1370.917283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.917283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.628249 (E_RNA)
where:
Base-Base interactions energy: -919.699
where: short stacking energy: -395.422
Base-Backbone interact. energy: -1.684
local terms energy: -451.245586
where:
bonds (distance) C4'-P energy: -80.904
bonds (distance) P-C4' energy: -89.654
flat angles C4'-P-C4' energy: -91.625
flat angles P-C4'-P energy: -73.340
tors. eta vs tors. theta energy: -115.722
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: 105
Temperature: 1.100000
Total energy: -1370.152848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.152848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.034982 (E_RNA)
where:
Base-Base interactions energy: -931.846
where: short stacking energy: -435.320
Base-Backbone interact. energy: -2.612
local terms energy: -436.577541
where:
bonds (distance) C4'-P energy: -73.465
bonds (distance) P-C4' energy: -75.799
flat angles C4'-P-C4' energy: -106.107
flat angles P-C4'-P energy: -58.663
tors. eta vs tors. theta energy: -122.544
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: 1
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -1370.146927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.146927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.293034 (E_RNA)
where:
Base-Base interactions energy: -930.176
where: short stacking energy: -386.977
Base-Backbone interact. energy: -1.658
local terms energy: -439.458718
where:
bonds (distance) C4'-P energy: -72.404
bonds (distance) P-C4' energy: -102.614
flat angles C4'-P-C4' energy: -100.907
flat angles P-C4'-P energy: -57.265
tors. eta vs tors. theta energy: -106.269
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: 7, replica: 5
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -1218.700841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.700841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.034769 (E_RNA)
where:
Base-Base interactions energy: -812.673
where: short stacking energy: -351.673
Base-Backbone interact. energy: -1.409
local terms energy: -405.952303
where:
bonds (distance) C4'-P energy: -84.864
bonds (distance) P-C4' energy: -84.271
flat angles C4'-P-C4' energy: -86.104
flat angles P-C4'-P energy: -52.708
tors. eta vs tors. theta energy: -98.005
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: 8, replica: 3
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -1158.416376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.416376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.755396 (E_RNA)
where:
Base-Base interactions energy: -767.113
where: short stacking energy: -311.304
Base-Backbone interact. energy: -1.353
local terms energy: -391.288698
where:
bonds (distance) C4'-P energy: -84.871
bonds (distance) P-C4' energy: -72.539
flat angles C4'-P-C4' energy: -88.830
flat angles P-C4'-P energy: -61.909
tors. eta vs tors. theta energy: -83.140
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -1121.020955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.020955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.581692 (E_RNA)
where:
Base-Base interactions energy: -750.705
where: short stacking energy: -324.472
Base-Backbone interact. energy: -0.910
local terms energy: -370.966954
where:
bonds (distance) C4'-P energy: -77.996
bonds (distance) P-C4' energy: -92.783
flat angles C4'-P-C4' energy: -80.722
flat angles P-C4'-P energy: -32.165
tors. eta vs tors. theta energy: -87.301
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: 4
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -1040.771196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.771196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.080756 (E_RNA)
where:
Base-Base interactions energy: -710.838
where: short stacking energy: -309.633
Base-Backbone interact. energy: -0.690
local terms energy: -330.553102
where:
bonds (distance) C4'-P energy: -76.479
bonds (distance) P-C4' energy: -68.859
flat angles C4'-P-C4' energy: -77.020
flat angles P-C4'-P energy: -29.921
tors. eta vs tors. theta energy: -78.274
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: 7
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -1669.056533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.056533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.027259 (E_RNA)
where:
Base-Base interactions energy: -1120.824
where: short stacking energy: -491.345
Base-Backbone interact. energy: -1.396
local terms energy: -548.807226
where:
bonds (distance) C4'-P energy: -106.833
bonds (distance) P-C4' energy: -107.776
flat angles C4'-P-C4' energy: -110.384
flat angles P-C4'-P energy: -68.297
tors. eta vs tors. theta energy: -155.517
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. 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: -1656.608178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.608178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.233449 (E_RNA)
where:
Base-Base interactions energy: -1157.732
where: short stacking energy: -478.752
Base-Backbone interact. energy: -0.645
local terms energy: -498.856728
where:
bonds (distance) C4'-P energy: -91.759
bonds (distance) P-C4' energy: -87.604
flat angles C4'-P-C4' energy: -101.130
flat angles P-C4'-P energy: -72.898
tors. eta vs tors. theta energy: -145.466
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: 10
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -1533.996074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.996074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1536.165135 (E_RNA)
where:
Base-Base interactions energy: -1013.262
where: short stacking energy: -446.126
Base-Backbone interact. energy: -1.629
local terms energy: -521.274297
where:
bonds (distance) C4'-P energy: -91.801
bonds (distance) P-C4' energy: -99.311
flat angles C4'-P-C4' energy: -115.697
flat angles P-C4'-P energy: -77.929
tors. eta vs tors. theta energy: -136.536
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: 4, replica: 9
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -1401.620378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.620378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1402.250411 (E_RNA)
where:
Base-Base interactions energy: -946.412
where: short stacking energy: -432.297
Base-Backbone interact. energy: 3.971
local terms energy: -459.809768
where:
bonds (distance) C4'-P energy: -71.445
bonds (distance) P-C4' energy: -96.216
flat angles C4'-P-C4' energy: -104.087
flat angles P-C4'-P energy: -67.103
tors. eta vs tors. theta energy: -120.959
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: 1
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -1400.560550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.560550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.773281 (E_RNA)
where:
Base-Base interactions energy: -968.951
where: short stacking energy: -401.853
Base-Backbone interact. energy: -1.108
local terms energy: -431.714935
where:
bonds (distance) C4'-P energy: -72.388
bonds (distance) P-C4' energy: -77.359
flat angles C4'-P-C4' energy: -103.924
flat angles P-C4'-P energy: -67.574
tors. eta vs tors. theta energy: -110.470
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: 2
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -1312.441933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.441933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.554386 (E_RNA)
where:
Base-Base interactions energy: -880.542
where: short stacking energy: -376.647
Base-Backbone interact. energy: 1.909
local terms energy: -435.921442
where:
bonds (distance) C4'-P energy: -92.396
bonds (distance) P-C4' energy: -76.832
flat angles C4'-P-C4' energy: -89.197
flat angles P-C4'-P energy: -63.802
tors. eta vs tors. theta energy: -113.695
Dist. restrs. and SS energy: 2.112 (S_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: 106
Temperature: 1.200000
Total energy: -1210.977165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.977165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.188978 (E_RNA)
where:
Base-Base interactions energy: -801.117
where: short stacking energy: -324.638
Base-Backbone interact. energy: -0.596
local terms energy: -410.476066
where:
bonds (distance) C4'-P energy: -84.250
bonds (distance) P-C4' energy: -78.537
flat angles C4'-P-C4' energy: -101.418
flat angles P-C4'-P energy: -58.275
tors. eta vs tors. theta energy: -87.997
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: 3
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -1191.457607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.457607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.711322 (E_RNA)
where:
Base-Base interactions energy: -795.278
where: short stacking energy: -326.366
Base-Backbone interact. energy: -1.240
local terms energy: -396.193141
where:
bonds (distance) C4'-P energy: -87.490
bonds (distance) P-C4' energy: -65.144
flat angles C4'-P-C4' energy: -90.167
flat angles P-C4'-P energy: -49.654
tors. eta vs tors. theta energy: -103.738
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: 9, replica: 6
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -1108.599216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.599216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.941722 (E_RNA)
where:
Base-Base interactions energy: -754.643
where: short stacking energy: -333.755
Base-Backbone interact. energy: 0.526
local terms energy: -355.824353
where:
bonds (distance) C4'-P energy: -64.955
bonds (distance) P-C4' energy: -69.107
flat angles C4'-P-C4' energy: -92.678
flat angles P-C4'-P energy: -51.191
tors. eta vs tors. theta energy: -77.895
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: 10, replica: 4
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -1044.219173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.219173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.825240 (E_RNA)
where:
Base-Base interactions energy: -682.720
where: short stacking energy: -297.315
Base-Backbone interact. energy: 2.708
local terms energy: -365.813417
where:
bonds (distance) C4'-P energy: -75.565
bonds (distance) P-C4' energy: -88.677
flat angles C4'-P-C4' energy: -74.541
flat angles P-C4'-P energy: -47.756
tors. eta vs tors. theta energy: -79.274
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: 1, replica: 7
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1672.504628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.504628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.217002 (E_RNA)
where:
Base-Base interactions energy: -1131.093
where: short stacking energy: -481.021
Base-Backbone interact. energy: -1.987
local terms energy: -541.137726
where:
bonds (distance) C4'-P energy: -98.761
bonds (distance) P-C4' energy: -87.032
flat angles C4'-P-C4' energy: -118.676
flat angles P-C4'-P energy: -81.040
tors. eta vs tors. theta energy: -155.629
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: 2, replica: 8
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -1656.875593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.875593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.380382 (E_RNA)
where:
Base-Base interactions energy: -1128.002
where: short stacking energy: -481.252
Base-Backbone interact. energy: -1.641
local terms energy: -528.738096
where:
bonds (distance) C4'-P energy: -93.229
bonds (distance) P-C4' energy: -95.401
flat angles C4'-P-C4' energy: -114.325
flat angles P-C4'-P energy: -74.478
tors. eta vs tors. theta energy: -151.305
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: 3, replica: 10
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -1551.544797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.544797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1553.406022 (E_RNA)
where:
Base-Base interactions energy: -1034.124
where: short stacking energy: -457.245
Base-Backbone interact. energy: -3.281
local terms energy: -516.001280
where:
bonds (distance) C4'-P energy: -93.381
bonds (distance) P-C4' energy: -81.966
flat angles C4'-P-C4' energy: -118.334
flat angles P-C4'-P energy: -76.131
tors. eta vs tors. theta energy: -146.189
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: 4, replica: 1
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -1444.790391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.790391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1446.678460 (E_RNA)
where:
Base-Base interactions energy: -989.500
where: short stacking energy: -432.330
Base-Backbone interact. energy: 0.370
local terms energy: -457.548956
where:
bonds (distance) C4'-P energy: -100.015
bonds (distance) P-C4' energy: -90.019
flat angles C4'-P-C4' energy: -99.378
flat angles P-C4'-P energy: -48.268
tors. eta vs tors. theta energy: -119.869
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: 5, replica: 9
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -1366.056189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.056189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.075943 (E_RNA)
where:
Base-Base interactions energy: -920.435
where: short stacking energy: -404.440
Base-Backbone interact. energy: -1.821
local terms energy: -445.820136
where:
bonds (distance) C4'-P energy: -80.573
bonds (distance) P-C4' energy: -83.405
flat angles C4'-P-C4' energy: -103.472
flat angles P-C4'-P energy: -66.848
tors. eta vs tors. theta energy: -111.522
Dist. restrs. and SS energy: 2.020 (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: 5
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -1230.480192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.480192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.628677 (E_RNA)
where:
Base-Base interactions energy: -798.989
where: short stacking energy: -338.469
Base-Backbone interact. energy: 3.085
local terms energy: -436.725499
where:
bonds (distance) C4'-P energy: -88.097
bonds (distance) P-C4' energy: -88.672
flat angles C4'-P-C4' energy: -99.236
flat angles P-C4'-P energy: -67.222
tors. eta vs tors. theta energy: -93.499
Dist. restrs. and SS energy: 2.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -1251.826852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.826852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.645764 (E_RNA)
where:
Base-Base interactions energy: -876.062
where: short stacking energy: -378.502
Base-Backbone interact. energy: -0.819
local terms energy: -375.764817
where:
bonds (distance) C4'-P energy: -79.908
bonds (distance) P-C4' energy: -77.519
flat angles C4'-P-C4' energy: -70.284
flat angles P-C4'-P energy: -51.918
tors. eta vs tors. theta energy: -96.136
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: 8, replica: 3
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -1198.993028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.993028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.608986 (E_RNA)
where:
Base-Base interactions energy: -815.631
where: short stacking energy: -339.905
Base-Backbone interact. energy: -0.755
local terms energy: -384.223024
where:
bonds (distance) C4'-P energy: -65.462
bonds (distance) P-C4' energy: -84.796
flat angles C4'-P-C4' energy: -84.304
flat angles P-C4'-P energy: -51.713
tors. eta vs tors. theta energy: -97.948
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: 9, replica: 6
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -1105.105662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.105662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.425928 (E_RNA)
where:
Base-Base interactions energy: -724.433
where: short stacking energy: -321.443
Base-Backbone interact. energy: -2.118
local terms energy: -379.875494
where:
bonds (distance) C4'-P energy: -76.031
bonds (distance) P-C4' energy: -68.597
flat angles C4'-P-C4' energy: -88.234
flat angles P-C4'-P energy: -57.454
tors. eta vs tors. theta energy: -89.559
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: 4
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -1074.484753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.484753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.272202 (E_RNA)
where:
Base-Base interactions energy: -735.244
where: short stacking energy: -332.849
Base-Backbone interact. energy: 0.453
local terms energy: -341.481568
where:
bonds (distance) C4'-P energy: -75.022
bonds (distance) P-C4' energy: -64.133
flat angles C4'-P-C4' energy: -75.747
flat angles P-C4'-P energy: -40.794
tors. eta vs tors. theta energy: -85.785
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: 1, replica: 7
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -1675.008822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.008822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.053819 (E_RNA)
where:
Base-Base interactions energy: -1140.257
where: short stacking energy: -479.418
Base-Backbone interact. energy: -1.355
local terms energy: -534.441790
where:
bonds (distance) C4'-P energy: -101.839
bonds (distance) P-C4' energy: -96.106
flat angles C4'-P-C4' energy: -106.051
flat angles P-C4'-P energy: -78.818
tors. eta vs tors. theta energy: -151.629
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: 8
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -1672.458855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.458855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1673.225419 (E_RNA)
where:
Base-Base interactions energy: -1148.850
where: short stacking energy: -462.851
Base-Backbone interact. energy: -2.406
local terms energy: -521.969430
where:
bonds (distance) C4'-P energy: -103.354
bonds (distance) P-C4' energy: -94.743
flat angles C4'-P-C4' energy: -103.289
flat angles P-C4'-P energy: -77.381
tors. eta vs tors. theta energy: -143.203
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: 108
Temperature: 1.000000
Total energy: -1564.749751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1564.749751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1565.825885 (E_RNA)
where:
Base-Base interactions energy: -1056.622
where: short stacking energy: -456.337
Base-Backbone interact. energy: 0.043
local terms energy: -509.247349
where:
bonds (distance) C4'-P energy: -85.104
bonds (distance) P-C4' energy: -106.198
flat angles C4'-P-C4' energy: -107.820
flat angles P-C4'-P energy: -72.374
tors. eta vs tors. theta energy: -137.751
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -1467.167882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.167882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1468.062379 (E_RNA)
where:
Base-Base interactions energy: -979.347
where: short stacking energy: -423.609
Base-Backbone interact. energy: -0.766
local terms energy: -487.949173
where:
bonds (distance) C4'-P energy: -101.844
bonds (distance) P-C4' energy: -96.751
flat angles C4'-P-C4' energy: -101.014
flat angles P-C4'-P energy: -68.234
tors. eta vs tors. theta energy: -120.107
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -1311.535204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.535204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.271785 (E_RNA)
where:
Base-Base interactions energy: -845.422
where: short stacking energy: -368.958
Base-Backbone interact. energy: -3.215
local terms energy: -464.634024
where:
bonds (distance) C4'-P energy: -97.882
bonds (distance) P-C4' energy: -90.281
flat angles C4'-P-C4' energy: -97.805
flat angles P-C4'-P energy: -69.971
tors. eta vs tors. theta energy: -108.695
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: 6, replica: 5
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -1269.354945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.354945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.729097 (E_RNA)
where:
Base-Base interactions energy: -840.519
where: short stacking energy: -347.593
Base-Backbone interact. energy: -0.736
local terms energy: -429.474449
where:
bonds (distance) C4'-P energy: -85.943
bonds (distance) P-C4' energy: -98.715
flat angles C4'-P-C4' energy: -85.852
flat angles P-C4'-P energy: -59.744
tors. eta vs tors. theta energy: -99.220
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: 7, replica: 3
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -1263.236496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.236496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.074746 (E_RNA)
where:
Base-Base interactions energy: -823.667
where: short stacking energy: -350.760
Base-Backbone interact. energy: -0.727
local terms energy: -440.680018
where:
bonds (distance) C4'-P energy: -98.176
bonds (distance) P-C4' energy: -90.838
flat angles C4'-P-C4' energy: -96.202
flat angles P-C4'-P energy: -61.479
tors. eta vs tors. theta energy: -93.986
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -1235.098994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.098994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.774711 (E_RNA)
where:
Base-Base interactions energy: -824.677
where: short stacking energy: -352.914
Base-Backbone interact. energy: -0.360
local terms energy: -410.737799
where:
bonds (distance) C4'-P energy: -73.621
bonds (distance) P-C4' energy: -92.637
flat angles C4'-P-C4' energy: -89.649
flat angles P-C4'-P energy: -57.713
tors. eta vs tors. theta energy: -97.118
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -1112.434580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.434580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.730122 (E_RNA)
where:
Base-Base interactions energy: -745.535
where: short stacking energy: -337.806
Base-Backbone interact. energy: 0.627
local terms energy: -368.821507
where:
bonds (distance) C4'-P energy: -75.859
bonds (distance) P-C4' energy: -63.742
flat angles C4'-P-C4' energy: -91.706
flat angles P-C4'-P energy: -47.788
tors. eta vs tors. theta energy: -89.726
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: 10, replica: 4
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -1104.538265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.538265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.868628 (E_RNA)
where:
Base-Base interactions energy: -735.931
where: short stacking energy: -336.827
Base-Backbone interact. energy: 0.520
local terms energy: -370.457788
where:
bonds (distance) C4'-P energy: -65.340
bonds (distance) P-C4' energy: -80.629
flat angles C4'-P-C4' energy: -78.099
flat angles P-C4'-P energy: -57.859
tors. eta vs tors. theta energy: -88.532
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: 7
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -1679.656180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.656180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.555108 (E_RNA)
where:
Base-Base interactions energy: -1151.030
where: short stacking energy: -489.535
Base-Backbone interact. energy: -1.325
local terms energy: -529.200191
where:
bonds (distance) C4'-P energy: -91.208
bonds (distance) P-C4' energy: -101.790
flat angles C4'-P-C4' energy: -115.347
flat angles P-C4'-P energy: -73.500
tors. eta vs tors. theta energy: -147.356
Dist. restrs. and SS energy: 1.899 (S_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: 109
Temperature: 0.950000
Total energy: -1592.399790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.399790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.224244 (E_RNA)
where:
Base-Base interactions energy: -1064.952
where: short stacking energy: -456.493
Base-Backbone interact. energy: -1.917
local terms energy: -526.355003
where:
bonds (distance) C4'-P energy: -91.894
bonds (distance) P-C4' energy: -114.404
flat angles C4'-P-C4' energy: -99.075
flat angles P-C4'-P energy: -76.992
tors. eta vs tors. theta energy: -143.990
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: 3, replica: 8
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -1591.736461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.736461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.127223 (E_RNA)
where:
Base-Base interactions energy: -1110.737
where: short stacking energy: -449.231
Base-Backbone interact. energy: -1.935
local terms energy: -480.454812
where:
bonds (distance) C4'-P energy: -88.111
bonds (distance) P-C4' energy: -82.315
flat angles C4'-P-C4' energy: -106.155
flat angles P-C4'-P energy: -67.718
tors. eta vs tors. theta energy: -136.155
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: 4, replica: 1
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -1468.084935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.084935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.057132 (E_RNA)
where:
Base-Base interactions energy: -1010.829
where: short stacking energy: -445.826
Base-Backbone interact. energy: -0.919
local terms energy: -458.309306
where:
bonds (distance) C4'-P energy: -89.919
bonds (distance) P-C4' energy: -74.886
flat angles C4'-P-C4' energy: -94.169
flat angles P-C4'-P energy: -65.224
tors. eta vs tors. theta energy: -134.112
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -1325.570123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.570123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.653880 (E_RNA)
where:
Base-Base interactions energy: -870.270
where: short stacking energy: -399.619
Base-Backbone interact. energy: -2.081
local terms energy: -454.302832
where:
bonds (distance) C4'-P energy: -85.086
bonds (distance) P-C4' energy: -80.961
flat angles C4'-P-C4' energy: -100.361
flat angles P-C4'-P energy: -66.845
tors. eta vs tors. theta energy: -121.050
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: 109
Temperature: 1.150000
Total energy: -1308.650366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.650366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.403620 (E_RNA)
where:
Base-Base interactions energy: -867.471
where: short stacking energy: -368.804
Base-Backbone interact. energy: 0.902
local terms energy: -443.834608
where:
bonds (distance) C4'-P energy: -76.162
bonds (distance) P-C4' energy: -101.875
flat angles C4'-P-C4' energy: -99.659
flat angles P-C4'-P energy: -63.754
tors. eta vs tors. theta energy: -102.384
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: 7, replica: 3
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -1313.241438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.241438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.851853 (E_RNA)
where:
Base-Base interactions energy: -867.028
where: short stacking energy: -390.051
Base-Backbone interact. energy: 2.384
local terms energy: -450.207516
where:
bonds (distance) C4'-P energy: -81.733
bonds (distance) P-C4' energy: -87.707
flat angles C4'-P-C4' energy: -97.516
flat angles P-C4'-P energy: -63.756
tors. eta vs tors. theta energy: -119.496
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: 8, replica: 2
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -1177.132146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.132146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.801120 (E_RNA)
where:
Base-Base interactions energy: -779.950
where: short stacking energy: -319.009
Base-Backbone interact. energy: -3.070
local terms energy: -394.780993
where:
bonds (distance) C4'-P energy: -66.120
bonds (distance) P-C4' energy: -77.256
flat angles C4'-P-C4' energy: -88.876
flat angles P-C4'-P energy: -62.242
tors. eta vs tors. theta energy: -100.287
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: 9, replica: 6
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -1094.336039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.336039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.420387 (E_RNA)
where:
Base-Base interactions energy: -730.384
where: short stacking energy: -322.310
Base-Backbone interact. energy: -0.709
local terms energy: -364.328109
where:
bonds (distance) C4'-P energy: -67.942
bonds (distance) P-C4' energy: -95.364
flat angles C4'-P-C4' energy: -70.777
flat angles P-C4'-P energy: -45.595
tors. eta vs tors. theta energy: -84.650
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: 10, replica: 4
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -1057.021869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.021869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.189678 (E_RNA)
where:
Base-Base interactions energy: -714.237
where: short stacking energy: -309.179
Base-Backbone interact. energy: -0.938
local terms energy: -343.014841
where:
bonds (distance) C4'-P energy: -71.659
bonds (distance) P-C4' energy: -88.516
flat angles C4'-P-C4' energy: -70.047
flat angles P-C4'-P energy: -37.956
tors. eta vs tors. theta energy: -74.836
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: 1, replica: 7
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1682.855813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.855813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.463484 (E_RNA)
where:
Base-Base interactions energy: -1125.661
where: short stacking energy: -495.164
Base-Backbone interact. energy: -0.531
local terms energy: -557.271411
where:
bonds (distance) C4'-P energy: -98.756
bonds (distance) P-C4' energy: -105.694
flat angles C4'-P-C4' energy: -116.970
flat angles P-C4'-P energy: -81.266
tors. eta vs tors. theta energy: -154.585
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: 2, replica: 10
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -1596.708344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1596.708344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.559946 (E_RNA)
where:
Base-Base interactions energy: -1070.098
where: short stacking energy: -476.029
Base-Backbone interact. energy: -1.970
local terms energy: -526.491272
where:
bonds (distance) C4'-P energy: -96.310
bonds (distance) P-C4' energy: -90.468
flat angles C4'-P-C4' energy: -114.454
flat angles P-C4'-P energy: -67.448
tors. eta vs tors. theta energy: -157.811
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: 3, replica: 1
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -1507.075763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.075763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1507.252458 (E_RNA)
where:
Base-Base interactions energy: -1032.022
where: short stacking energy: -451.881
Base-Backbone interact. energy: -0.305
local terms energy: -474.925956
where:
bonds (distance) C4'-P energy: -95.520
bonds (distance) P-C4' energy: -95.861
flat angles C4'-P-C4' energy: -97.798
flat angles P-C4'-P energy: -48.440
tors. eta vs tors. theta energy: -137.307
Dist. restrs. and SS energy: 0.177 (S_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: 110
Temperature: 1.050000
Total energy: -1516.158688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.158688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1516.863766 (E_RNA)
where:
Base-Base interactions energy: -1025.414
where: short stacking energy: -443.037
Base-Backbone interact. energy: -0.761
local terms energy: -490.688523
where:
bonds (distance) C4'-P energy: -91.884
bonds (distance) P-C4' energy: -98.175
flat angles C4'-P-C4' energy: -104.411
flat angles P-C4'-P energy: -68.821
tors. eta vs tors. theta energy: -127.398
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: 9
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -1352.093369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.093369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.055068 (E_RNA)
where:
Base-Base interactions energy: -879.372
where: short stacking energy: -394.685
Base-Backbone interact. energy: -0.250
local terms energy: -473.432877
where:
bonds (distance) C4'-P energy: -84.881
bonds (distance) P-C4' energy: -87.488
flat angles C4'-P-C4' energy: -107.950
flat angles P-C4'-P energy: -65.772
tors. eta vs tors. theta energy: -127.342
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: 6, replica: 5
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -1305.358224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.358224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.017081 (E_RNA)
where:
Base-Base interactions energy: -858.174
where: short stacking energy: -377.010
Base-Backbone interact. energy: 0.514
local terms energy: -448.356707
where:
bonds (distance) C4'-P energy: -86.906
bonds (distance) P-C4' energy: -74.571
flat angles C4'-P-C4' energy: -103.445
flat angles P-C4'-P energy: -68.130
tors. eta vs tors. theta energy: -115.305
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: 110
Temperature: 1.200000
Total energy: -1273.920918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.920918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.313477 (E_RNA)
where:
Base-Base interactions energy: -839.229
where: short stacking energy: -349.921
Base-Backbone interact. energy: 2.534
local terms energy: -438.618106
where:
bonds (distance) C4'-P energy: -83.775
bonds (distance) P-C4' energy: -76.355
flat angles C4'-P-C4' energy: -102.360
flat angles P-C4'-P energy: -73.433
tors. eta vs tors. theta energy: -102.696
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: 2
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -1179.184812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.184812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.786833 (E_RNA)
where:
Base-Base interactions energy: -792.968
where: short stacking energy: -338.757
Base-Backbone interact. energy: -0.599
local terms energy: -386.219646
where:
bonds (distance) C4'-P energy: -90.645
bonds (distance) P-C4' energy: -76.726
flat angles C4'-P-C4' energy: -78.278
flat angles P-C4'-P energy: -38.382
tors. eta vs tors. theta energy: -102.190
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: 9, replica: 4
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -1072.021667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.021667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.665416 (E_RNA)
where:
Base-Base interactions energy: -734.242
where: short stacking energy: -313.826
Base-Backbone interact. energy: 2.919
local terms energy: -343.341632
where:
bonds (distance) C4'-P energy: -74.417
bonds (distance) P-C4' energy: -82.742
flat angles C4'-P-C4' energy: -74.759
flat angles P-C4'-P energy: -40.837
tors. eta vs tors. theta energy: -70.587
Dist. restrs. and SS energy: 2.644 (S_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: 110
Temperature: 1.350000
Total energy: -1044.066192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.066192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.966134 (E_RNA)
where:
Base-Base interactions energy: -727.794
where: short stacking energy: -304.387
Base-Backbone interact. energy: 5.619
local terms energy: -322.791080
where:
bonds (distance) C4'-P energy: -74.616
bonds (distance) P-C4' energy: -73.887
flat angles C4'-P-C4' energy: -66.821
flat angles P-C4'-P energy: -35.232
tors. eta vs tors. theta energy: -72.234
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: 1, replica: 7
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -1674.967672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.967672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.606283 (E_RNA)
where:
Base-Base interactions energy: -1137.196
where: short stacking energy: -499.868
Base-Backbone interact. energy: -1.089
local terms energy: -538.321075
where:
bonds (distance) C4'-P energy: -95.160
bonds (distance) P-C4' energy: -104.300
flat angles C4'-P-C4' energy: -116.256
flat angles P-C4'-P energy: -70.521
tors. eta vs tors. theta energy: -152.083
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: 2, replica: 10
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -1622.991362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.991362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1623.428789 (E_RNA)
where:
Base-Base interactions energy: -1080.547
where: short stacking energy: -487.400
Base-Backbone interact. energy: -1.321
local terms energy: -541.560806
where:
bonds (distance) C4'-P energy: -100.654
bonds (distance) P-C4' energy: -96.152
flat angles C4'-P-C4' energy: -105.996
flat angles P-C4'-P energy: -85.604
tors. eta vs tors. theta energy: -153.155
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: 3, replica: 1
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -1517.416542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.416542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.406059 (E_RNA)
where:
Base-Base interactions energy: -1041.617
where: short stacking energy: -443.498
Base-Backbone interact. energy: -1.172
local terms energy: -476.617469
where:
bonds (distance) C4'-P energy: -82.775
bonds (distance) P-C4' energy: -84.126
flat angles C4'-P-C4' energy: -107.583
flat angles P-C4'-P energy: -72.478
tors. eta vs tors. theta energy: -129.655
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: 4, replica: 8
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -1464.895292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.895292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.988961 (E_RNA)
where:
Base-Base interactions energy: -1000.743
where: short stacking energy: -434.354
Base-Backbone interact. energy: -2.614
local terms energy: -462.632056
where:
bonds (distance) C4'-P energy: -71.853
bonds (distance) P-C4' energy: -100.712
flat angles C4'-P-C4' energy: -94.720
flat angles P-C4'-P energy: -68.613
tors. eta vs tors. theta energy: -126.734
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: 5, replica: 9
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -1376.495736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.495736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.513899 (E_RNA)
where:
Base-Base interactions energy: -912.846
where: short stacking energy: -416.761
Base-Backbone interact. energy: 0.418
local terms energy: -465.085726
where:
bonds (distance) C4'-P energy: -75.364
bonds (distance) P-C4' energy: -92.025
flat angles C4'-P-C4' energy: -104.651
flat angles P-C4'-P energy: -68.794
tors. eta vs tors. theta energy: -124.251
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: 5
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -1288.586011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.586011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.429923 (E_RNA)
where:
Base-Base interactions energy: -856.600
where: short stacking energy: -381.882
Base-Backbone interact. energy: -2.706
local terms energy: -430.123183
where:
bonds (distance) C4'-P energy: -94.497
bonds (distance) P-C4' energy: -82.634
flat angles C4'-P-C4' energy: -97.597
flat angles P-C4'-P energy: -43.692
tors. eta vs tors. theta energy: -111.703
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -1271.784692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.784692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.721200 (E_RNA)
where:
Base-Base interactions energy: -840.242
where: short stacking energy: -350.098
Base-Backbone interact. energy: 2.901
local terms energy: -436.380375
where:
bonds (distance) C4'-P energy: -88.220
bonds (distance) P-C4' energy: -99.087
flat angles C4'-P-C4' energy: -93.174
flat angles P-C4'-P energy: -49.950
tors. eta vs tors. theta energy: -105.950
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: 8, replica: 2
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -1208.512387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.512387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.422024 (E_RNA)
where:
Base-Base interactions energy: -801.501
where: short stacking energy: -346.657
Base-Backbone interact. energy: -2.924
local terms energy: -404.996766
where:
bonds (distance) C4'-P energy: -75.147
bonds (distance) P-C4' energy: -89.443
flat angles C4'-P-C4' energy: -88.870
flat angles P-C4'-P energy: -59.656
tors. eta vs tors. theta energy: -91.881
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: 9, replica: 4
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -1106.505891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.505891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.399841 (E_RNA)
where:
Base-Base interactions energy: -708.704
where: short stacking energy: -304.969
Base-Backbone interact. energy: 1.017
local terms energy: -400.712679
where:
bonds (distance) C4'-P energy: -73.285
bonds (distance) P-C4' energy: -92.960
flat angles C4'-P-C4' energy: -96.726
flat angles P-C4'-P energy: -56.805
tors. eta vs tors. theta energy: -80.937
Dist. restrs. and SS energy: 1.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -1066.283078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.283078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.994878 (E_RNA)
where:
Base-Base interactions energy: -734.104
where: short stacking energy: -323.518
Base-Backbone interact. energy: 1.456
local terms energy: -335.346955
where:
bonds (distance) C4'-P energy: -55.469
bonds (distance) P-C4' energy: -82.719
flat angles C4'-P-C4' energy: -70.535
flat angles P-C4'-P energy: -57.723
tors. eta vs tors. theta energy: -68.901
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: 1, replica: 7
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1699.546249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1699.546249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.960669 (E_RNA)
where:
Base-Base interactions energy: -1155.265
where: short stacking energy: -515.021
Base-Backbone interact. energy: -2.252
local terms energy: -542.443773
where:
bonds (distance) C4'-P energy: -96.864
bonds (distance) P-C4' energy: -95.369
flat angles C4'-P-C4' energy: -111.566
flat angles P-C4'-P energy: -71.926
tors. eta vs tors. theta energy: -166.719
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: 2, replica: 10
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -1617.289948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1617.289948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.903872 (E_RNA)
where:
Base-Base interactions energy: -1115.801
where: short stacking energy: -482.648
Base-Backbone interact. energy: -0.350
local terms energy: -501.752650
where:
bonds (distance) C4'-P energy: -79.517
bonds (distance) P-C4' energy: -96.876
flat angles C4'-P-C4' energy: -102.350
flat angles P-C4'-P energy: -70.270
tors. eta vs tors. theta energy: -152.739
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -1563.460602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.460602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.939743 (E_RNA)
where:
Base-Base interactions energy: -1064.059
where: short stacking energy: -449.330
Base-Backbone interact. energy: 2.546
local terms energy: -502.427329
where:
bonds (distance) C4'-P energy: -90.639
bonds (distance) P-C4' energy: -89.849
flat angles C4'-P-C4' energy: -106.077
flat angles P-C4'-P energy: -77.567
tors. eta vs tors. theta energy: -138.295
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: 4, replica: 8
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -1492.638531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.638531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.812395 (E_RNA)
where:
Base-Base interactions energy: -1013.556
where: short stacking energy: -432.262
Base-Backbone interact. energy: -0.435
local terms energy: -479.821454
where:
bonds (distance) C4'-P energy: -84.115
bonds (distance) P-C4' energy: -98.586
flat angles C4'-P-C4' energy: -103.885
flat angles P-C4'-P energy: -66.562
tors. eta vs tors. theta energy: -126.673
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: 5, replica: 5
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -1310.566206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.566206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.866673 (E_RNA)
where:
Base-Base interactions energy: -854.310
where: short stacking energy: -380.702
Base-Backbone interact. energy: 2.181
local terms energy: -459.737620
where:
bonds (distance) C4'-P energy: -81.659
bonds (distance) P-C4' energy: -101.018
flat angles C4'-P-C4' energy: -98.341
flat angles P-C4'-P energy: -60.596
tors. eta vs tors. theta energy: -118.123
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: 6, replica: 9
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -1278.347852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.347852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.012351 (E_RNA)
where:
Base-Base interactions energy: -841.939
where: short stacking energy: -367.171
Base-Backbone interact. energy: -0.714
local terms energy: -436.358780
where:
bonds (distance) C4'-P energy: -88.413
bonds (distance) P-C4' energy: -89.164
flat angles C4'-P-C4' energy: -92.200
flat angles P-C4'-P energy: -59.079
tors. eta vs tors. theta energy: -107.503
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: 7, replica: 3
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -1239.133606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.133606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.128658 (E_RNA)
where:
Base-Base interactions energy: -830.641
where: short stacking energy: -357.169
Base-Backbone interact. energy: -0.301
local terms energy: -410.186559
where:
bonds (distance) C4'-P energy: -74.529
bonds (distance) P-C4' energy: -72.068
flat angles C4'-P-C4' energy: -100.372
flat angles P-C4'-P energy: -61.708
tors. eta vs tors. theta energy: -101.510
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: 8, replica: 2
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -1197.449851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.449851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.353110 (E_RNA)
where:
Base-Base interactions energy: -791.222
where: short stacking energy: -337.987
Base-Backbone interact. energy: -2.241
local terms energy: -405.889660
where:
bonds (distance) C4'-P energy: -83.484
bonds (distance) P-C4' energy: -85.429
flat angles C4'-P-C4' energy: -90.616
flat angles P-C4'-P energy: -51.513
tors. eta vs tors. theta energy: -94.848
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: 4
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -1110.026286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.026286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.664112 (E_RNA)
where:
Base-Base interactions energy: -727.807
where: short stacking energy: -320.706
Base-Backbone interact. energy: -1.021
local terms energy: -381.836326
where:
bonds (distance) C4'-P energy: -70.915
bonds (distance) P-C4' energy: -64.062
flat angles C4'-P-C4' energy: -95.465
flat angles P-C4'-P energy: -63.023
tors. eta vs tors. theta energy: -88.372
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -1058.543806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.543806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.206344 (E_RNA)
where:
Base-Base interactions energy: -670.809
where: short stacking energy: -282.914
Base-Backbone interact. energy: 3.512
local terms energy: -393.909873
where:
bonds (distance) C4'-P energy: -80.051
bonds (distance) P-C4' energy: -95.732
flat angles C4'-P-C4' energy: -89.890
flat angles P-C4'-P energy: -44.647
tors. eta vs tors. theta energy: -83.590
Dist. restrs. and SS energy: 2.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -1660.952453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.952453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.472792 (E_RNA)
where:
Base-Base interactions energy: -1149.952
where: short stacking energy: -518.658
Base-Backbone interact. energy: -1.048
local terms energy: -510.472328
where:
bonds (distance) C4'-P energy: -82.039
bonds (distance) P-C4' energy: -83.094
flat angles C4'-P-C4' energy: -112.665
flat angles P-C4'-P energy: -70.159
tors. eta vs tors. theta energy: -162.514
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: 2, replica: 10
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -1627.539093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.539093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.127525 (E_RNA)
where:
Base-Base interactions energy: -1111.420
where: short stacking energy: -491.805
Base-Backbone interact. energy: 2.620
local terms energy: -521.326906
where:
bonds (distance) C4'-P energy: -82.972
bonds (distance) P-C4' energy: -100.719
flat angles C4'-P-C4' energy: -109.195
flat angles P-C4'-P energy: -77.025
tors. eta vs tors. theta energy: -151.416
Dist. restrs. and SS energy: 2.588 (S_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: 113
Temperature: 1.000000
Total energy: -1543.493025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.493025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.899530 (E_RNA)
where:
Base-Base interactions energy: -1053.171
where: short stacking energy: -465.123
Base-Backbone interact. energy: 0.377
local terms energy: -492.105523
where:
bonds (distance) C4'-P energy: -85.028
bonds (distance) P-C4' energy: -89.266
flat angles C4'-P-C4' energy: -107.699
flat angles P-C4'-P energy: -74.508
tors. eta vs tors. theta energy: -135.604
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: 8
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -1468.606971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.606971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.480009 (E_RNA)
where:
Base-Base interactions energy: -975.813
where: short stacking energy: -443.153
Base-Backbone interact. energy: -1.792
local terms energy: -491.875080
where:
bonds (distance) C4'-P energy: -92.752
bonds (distance) P-C4' energy: -83.406
flat angles C4'-P-C4' energy: -111.363
flat angles P-C4'-P energy: -63.880
tors. eta vs tors. theta energy: -140.475
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: 5, replica: 5
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -1329.978068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.978068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.782926 (E_RNA)
where:
Base-Base interactions energy: -890.002
where: short stacking energy: -400.250
Base-Backbone interact. energy: -0.896
local terms energy: -439.884608
where:
bonds (distance) C4'-P energy: -72.603
bonds (distance) P-C4' energy: -90.180
flat angles C4'-P-C4' energy: -96.896
flat angles P-C4'-P energy: -57.038
tors. eta vs tors. theta energy: -123.167
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: 6, replica: 9
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -1284.894826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.894826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.915363 (E_RNA)
where:
Base-Base interactions energy: -864.077
where: short stacking energy: -397.540
Base-Backbone interact. energy: -0.969
local terms energy: -420.869961
where:
bonds (distance) C4'-P energy: -74.348
bonds (distance) P-C4' energy: -82.378
flat angles C4'-P-C4' energy: -98.678
flat angles P-C4'-P energy: -58.285
tors. eta vs tors. theta energy: -107.181
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: 3
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -1230.278425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.278425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.705390 (E_RNA)
where:
Base-Base interactions energy: -831.211
where: short stacking energy: -343.551
Base-Backbone interact. energy: -3.527
local terms energy: -395.967735
where:
bonds (distance) C4'-P energy: -81.254
bonds (distance) P-C4' energy: -69.956
flat angles C4'-P-C4' energy: -92.106
flat angles P-C4'-P energy: -58.721
tors. eta vs tors. theta energy: -93.931
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -1189.766348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.766348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.724628 (E_RNA)
where:
Base-Base interactions energy: -797.200
where: short stacking energy: -332.196
Base-Backbone interact. energy: 1.184
local terms energy: -394.708829
where:
bonds (distance) C4'-P energy: -78.755
bonds (distance) P-C4' energy: -85.517
flat angles C4'-P-C4' energy: -92.539
flat angles P-C4'-P energy: -44.833
tors. eta vs tors. theta energy: -93.065
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: 4
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -1099.418241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.418241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.289299 (E_RNA)
where:
Base-Base interactions energy: -724.203
where: short stacking energy: -315.100
Base-Backbone interact. energy: -0.263
local terms energy: -376.822981
where:
bonds (distance) C4'-P energy: -71.311
bonds (distance) P-C4' energy: -85.297
flat angles C4'-P-C4' energy: -76.783
flat angles P-C4'-P energy: -53.043
tors. eta vs tors. theta energy: -90.388
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: 113
Temperature: 1.350000
Total energy: -1051.506209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.506209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.715194 (E_RNA)
where:
Base-Base interactions energy: -693.678
where: short stacking energy: -292.374
Base-Backbone interact. energy: -0.290
local terms energy: -359.747194
where:
bonds (distance) C4'-P energy: -76.521
bonds (distance) P-C4' energy: -82.238
flat angles C4'-P-C4' energy: -68.825
flat angles P-C4'-P energy: -52.204
tors. eta vs tors. theta energy: -79.960
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -1692.880429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.880429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.397434 (E_RNA)
where:
Base-Base interactions energy: -1147.657
where: short stacking energy: -481.541
Base-Backbone interact. energy: -0.261
local terms energy: -545.479196
where:
bonds (distance) C4'-P energy: -97.266
bonds (distance) P-C4' energy: -103.501
flat angles C4'-P-C4' energy: -112.698
flat angles P-C4'-P energy: -81.781
tors. eta vs tors. theta energy: -150.233
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -1656.399975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.399975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.716517 (E_RNA)
where:
Base-Base interactions energy: -1130.318
where: short stacking energy: -487.568
Base-Backbone interact. energy: -1.167
local terms energy: -526.231630
where:
bonds (distance) C4'-P energy: -93.170
bonds (distance) P-C4' energy: -91.850
flat angles C4'-P-C4' energy: -105.246
flat angles P-C4'-P energy: -70.845
tors. eta vs tors. theta energy: -165.121
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: 3, replica: 1
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -1543.385277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.385277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.364601 (E_RNA)
where:
Base-Base interactions energy: -1075.545
where: short stacking energy: -453.800
Base-Backbone interact. energy: 0.313
local terms energy: -469.132572
where:
bonds (distance) C4'-P energy: -90.768
bonds (distance) P-C4' energy: -82.617
flat angles C4'-P-C4' energy: -100.600
flat angles P-C4'-P energy: -68.827
tors. eta vs tors. theta energy: -126.320
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: 8
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -1482.451487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1482.451487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1483.137178 (E_RNA)
where:
Base-Base interactions energy: -1021.911
where: short stacking energy: -434.619
Base-Backbone interact. energy: -2.607
local terms energy: -458.618812
where:
bonds (distance) C4'-P energy: -87.772
bonds (distance) P-C4' energy: -83.875
flat angles C4'-P-C4' energy: -99.940
flat angles P-C4'-P energy: -51.377
tors. eta vs tors. theta energy: -135.656
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -1309.871327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.871327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.697801 (E_RNA)
where:
Base-Base interactions energy: -881.740
where: short stacking energy: -377.824
Base-Backbone interact. energy: -0.107
local terms energy: -429.851213
where:
bonds (distance) C4'-P energy: -67.963
bonds (distance) P-C4' energy: -95.639
flat angles C4'-P-C4' energy: -98.230
flat angles P-C4'-P energy: -64.632
tors. eta vs tors. theta energy: -103.386
Dist. restrs. and SS energy: 1.826 (S_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: 114
Temperature: 1.150000
Total energy: -1301.214860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.214860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.780679 (E_RNA)
where:
Base-Base interactions energy: -861.384
where: short stacking energy: -363.936
Base-Backbone interact. energy: 1.495
local terms energy: -441.892461
where:
bonds (distance) C4'-P energy: -90.398
bonds (distance) P-C4' energy: -85.875
flat angles C4'-P-C4' energy: -86.906
flat angles P-C4'-P energy: -71.859
tors. eta vs tors. theta energy: -106.855
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: 7, replica: 3
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -1248.281178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.281178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.309692 (E_RNA)
where:
Base-Base interactions energy: -828.971
where: short stacking energy: -374.367
Base-Backbone interact. energy: 0.789
local terms energy: -421.126948
where:
bonds (distance) C4'-P energy: -78.480
bonds (distance) P-C4' energy: -84.002
flat angles C4'-P-C4' energy: -92.373
flat angles P-C4'-P energy: -64.172
tors. eta vs tors. theta energy: -102.099
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -1177.080950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.080950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.306417 (E_RNA)
where:
Base-Base interactions energy: -783.710
where: short stacking energy: -339.439
Base-Backbone interact. energy: 1.074
local terms energy: -396.669576
where:
bonds (distance) C4'-P energy: -83.735
bonds (distance) P-C4' energy: -78.517
flat angles C4'-P-C4' energy: -88.015
flat angles P-C4'-P energy: -61.540
tors. eta vs tors. theta energy: -84.863
Dist. restrs. and SS energy: 2.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -1066.791258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.791258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.663119 (E_RNA)
where:
Base-Base interactions energy: -690.182
where: short stacking energy: -313.173
Base-Backbone interact. energy: 1.165
local terms energy: -379.646096
where:
bonds (distance) C4'-P energy: -80.633
bonds (distance) P-C4' energy: -66.723
flat angles C4'-P-C4' energy: -94.135
flat angles P-C4'-P energy: -50.495
tors. eta vs tors. theta energy: -87.660
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -1084.335226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.335226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.161775 (E_RNA)
where:
Base-Base interactions energy: -712.472
where: short stacking energy: -295.032
Base-Backbone interact. energy: -1.115
local terms energy: -371.574021
where:
bonds (distance) C4'-P energy: -74.375
bonds (distance) P-C4' energy: -73.179
flat angles C4'-P-C4' energy: -90.228
flat angles P-C4'-P energy: -65.112
tors. eta vs tors. theta energy: -68.680
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: 1, replica: 10
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -1708.304254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1708.304254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1709.106922 (E_RNA)
where:
Base-Base interactions energy: -1155.323
where: short stacking energy: -528.452
Base-Backbone interact. energy: -0.201
local terms energy: -553.582992
where:
bonds (distance) C4'-P energy: -96.828
bonds (distance) P-C4' energy: -92.122
flat angles C4'-P-C4' energy: -119.790
flat angles P-C4'-P energy: -86.166
tors. eta vs tors. theta energy: -158.678
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -1683.198559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.198559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.497327 (E_RNA)
where:
Base-Base interactions energy: -1151.554
where: short stacking energy: -510.179
Base-Backbone interact. energy: -0.777
local terms energy: -532.165914
where:
bonds (distance) C4'-P energy: -97.554
bonds (distance) P-C4' energy: -101.332
flat angles C4'-P-C4' energy: -96.877
flat angles P-C4'-P energy: -81.749
tors. eta vs tors. theta energy: -154.655
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: 3, replica: 1
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -1567.794246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.794246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.548604 (E_RNA)
where:
Base-Base interactions energy: -1078.651
where: short stacking energy: -439.861
Base-Backbone interact. energy: -1.281
local terms energy: -488.615977
where:
bonds (distance) C4'-P energy: -85.462
bonds (distance) P-C4' energy: -86.965
flat angles C4'-P-C4' energy: -106.067
flat angles P-C4'-P energy: -72.830
tors. eta vs tors. theta energy: -137.292
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: 4, replica: 8
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -1491.040628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.040628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.667391 (E_RNA)
where:
Base-Base interactions energy: -1008.115
where: short stacking energy: -433.132
Base-Backbone interact. energy: -2.711
local terms energy: -480.841120
where:
bonds (distance) C4'-P energy: -94.418
bonds (distance) P-C4' energy: -87.064
flat angles C4'-P-C4' energy: -108.714
flat angles P-C4'-P energy: -59.913
tors. eta vs tors. theta energy: -130.733
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -1332.871788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.871788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.950484 (E_RNA)
where:
Base-Base interactions energy: -894.635
where: short stacking energy: -388.847
Base-Backbone interact. energy: -2.857
local terms energy: -437.458616
where:
bonds (distance) C4'-P energy: -91.528
bonds (distance) P-C4' energy: -86.104
flat angles C4'-P-C4' energy: -94.838
flat angles P-C4'-P energy: -57.887
tors. eta vs tors. theta energy: -107.102
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: 6, replica: 3
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -1290.437851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.437851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.521832 (E_RNA)
where:
Base-Base interactions energy: -855.565
where: short stacking energy: -369.775
Base-Backbone interact. energy: -1.608
local terms energy: -434.348220
where:
bonds (distance) C4'-P energy: -86.569
bonds (distance) P-C4' energy: -87.245
flat angles C4'-P-C4' energy: -102.600
flat angles P-C4'-P energy: -44.965
tors. eta vs tors. theta energy: -112.969
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: 7, replica: 9
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -1253.546904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.546904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.754453 (E_RNA)
where:
Base-Base interactions energy: -832.497
where: short stacking energy: -359.556
Base-Backbone interact. energy: -0.801
local terms energy: -421.455892
where:
bonds (distance) C4'-P energy: -84.458
bonds (distance) P-C4' energy: -83.190
flat angles C4'-P-C4' energy: -89.646
flat angles P-C4'-P energy: -55.627
tors. eta vs tors. theta energy: -108.535
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: 2
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -1201.220773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.220773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.172622 (E_RNA)
where:
Base-Base interactions energy: -803.012
where: short stacking energy: -340.084
Base-Backbone interact. energy: 1.248
local terms energy: -400.408319
where:
bonds (distance) C4'-P energy: -80.013
bonds (distance) P-C4' energy: -81.608
flat angles C4'-P-C4' energy: -90.687
flat angles P-C4'-P energy: -55.377
tors. eta vs tors. theta energy: -92.723
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: 4
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -1142.422524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.422524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.763408 (E_RNA)
where:
Base-Base interactions energy: -733.421
where: short stacking energy: -322.132
Base-Backbone interact. energy: -0.954
local terms energy: -410.388371
where:
bonds (distance) C4'-P energy: -83.473
bonds (distance) P-C4' energy: -77.995
flat angles C4'-P-C4' energy: -88.218
flat angles P-C4'-P energy: -63.086
tors. eta vs tors. theta energy: -97.615
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: 115
Temperature: 1.350000
Total energy: -1065.644806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.644806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.090856 (E_RNA)
where:
Base-Base interactions energy: -699.759
where: short stacking energy: -311.995
Base-Backbone interact. energy: 1.675
local terms energy: -372.007002
where:
bonds (distance) C4'-P energy: -82.065
bonds (distance) P-C4' energy: -88.311
flat angles C4'-P-C4' energy: -72.374
flat angles P-C4'-P energy: -55.889
tors. eta vs tors. theta energy: -73.367
Dist. restrs. and SS energy: 4.446 (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: 10
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -1713.834676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1713.834676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1714.571255 (E_RNA)
where:
Base-Base interactions energy: -1173.221
where: short stacking energy: -540.355
Base-Backbone interact. energy: 0.305
local terms energy: -541.655144
where:
bonds (distance) C4'-P energy: -103.530
bonds (distance) P-C4' energy: -92.507
flat angles C4'-P-C4' energy: -109.658
flat angles P-C4'-P energy: -77.461
tors. eta vs tors. theta energy: -158.499
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: 7
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -1651.379148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1651.379148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1652.394045 (E_RNA)
where:
Base-Base interactions energy: -1103.770
where: short stacking energy: -473.604
Base-Backbone interact. energy: -1.148
local terms energy: -547.476624
where:
bonds (distance) C4'-P energy: -103.360
bonds (distance) P-C4' energy: -99.490
flat angles C4'-P-C4' energy: -112.815
flat angles P-C4'-P energy: -75.610
tors. eta vs tors. theta energy: -156.202
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -1568.731842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.731842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.249724 (E_RNA)
where:
Base-Base interactions energy: -1082.758
where: short stacking energy: -454.884
Base-Backbone interact. energy: -0.525
local terms energy: -485.967075
where:
bonds (distance) C4'-P energy: -93.639
bonds (distance) P-C4' energy: -92.171
flat angles C4'-P-C4' energy: -103.739
flat angles P-C4'-P energy: -60.769
tors. eta vs tors. theta energy: -135.649
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -1450.646050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1450.646050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.740321 (E_RNA)
where:
Base-Base interactions energy: -991.272
where: short stacking energy: -421.653
Base-Backbone interact. energy: -1.773
local terms energy: -457.695426
where:
bonds (distance) C4'-P energy: -77.400
bonds (distance) P-C4' energy: -93.363
flat angles C4'-P-C4' energy: -95.385
flat angles P-C4'-P energy: -62.560
tors. eta vs tors. theta energy: -128.988
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -1315.886942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.886942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.456136 (E_RNA)
where:
Base-Base interactions energy: -880.671
where: short stacking energy: -362.431
Base-Backbone interact. energy: -0.170
local terms energy: -435.614838
where:
bonds (distance) C4'-P energy: -63.630
bonds (distance) P-C4' energy: -87.546
flat angles C4'-P-C4' energy: -107.433
flat angles P-C4'-P energy: -72.522
tors. eta vs tors. theta energy: -104.484
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: 6, replica: 3
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -1304.704584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.704584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.706500 (E_RNA)
where:
Base-Base interactions energy: -866.924
where: short stacking energy: -377.860
Base-Backbone interact. energy: 1.525
local terms energy: -440.307617
where:
bonds (distance) C4'-P energy: -87.475
bonds (distance) P-C4' energy: -71.234
flat angles C4'-P-C4' energy: -100.185
flat angles P-C4'-P energy: -68.147
tors. eta vs tors. theta energy: -113.266
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: 7, replica: 9
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -1272.191610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.191610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.736183 (E_RNA)
where:
Base-Base interactions energy: -848.455
where: short stacking energy: -348.315
Base-Backbone interact. energy: 0.282
local terms energy: -425.563693
where:
bonds (distance) C4'-P energy: -80.219
bonds (distance) P-C4' energy: -99.921
flat angles C4'-P-C4' energy: -81.641
flat angles P-C4'-P energy: -59.053
tors. eta vs tors. theta energy: -104.730
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: 2
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -1165.983497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.983497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.395264 (E_RNA)
where:
Base-Base interactions energy: -770.823
where: short stacking energy: -312.668
Base-Backbone interact. energy: -1.183
local terms energy: -395.389467
where:
bonds (distance) C4'-P energy: -74.560
bonds (distance) P-C4' energy: -77.273
flat angles C4'-P-C4' energy: -91.783
flat angles P-C4'-P energy: -74.465
tors. eta vs tors. theta energy: -77.309
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: 9, replica: 6
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -1046.104006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.104006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.651901 (E_RNA)
where:
Base-Base interactions energy: -673.027
where: short stacking energy: -279.265
Base-Backbone interact. energy: -2.044
local terms energy: -372.580785
where:
bonds (distance) C4'-P energy: -82.106
bonds (distance) P-C4' energy: -82.066
flat angles C4'-P-C4' energy: -84.022
flat angles P-C4'-P energy: -57.617
tors. eta vs tors. theta energy: -66.770
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: 10, replica: 4
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -1063.380852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.380852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.625611 (E_RNA)
where:
Base-Base interactions energy: -689.161
where: short stacking energy: -305.961
Base-Backbone interact. energy: -2.882
local terms energy: -373.583323
where:
bonds (distance) C4'-P energy: -79.095
bonds (distance) P-C4' energy: -74.317
flat angles C4'-P-C4' energy: -89.741
flat angles P-C4'-P energy: -44.255
tors. eta vs tors. theta energy: -86.174
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: 1, replica: 10
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1691.726680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.726680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.918471 (E_RNA)
where:
Base-Base interactions energy: -1138.067
where: short stacking energy: -506.635
Base-Backbone interact. energy: -1.645
local terms energy: -553.207064
where:
bonds (distance) C4'-P energy: -91.474
bonds (distance) P-C4' energy: -106.733
flat angles C4'-P-C4' energy: -111.337
flat angles P-C4'-P energy: -77.410
tors. eta vs tors. theta energy: -166.253
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -1634.496784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.496784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1636.082822 (E_RNA)
where:
Base-Base interactions energy: -1102.056
where: short stacking energy: -475.162
Base-Backbone interact. energy: -1.070
local terms energy: -532.956278
where:
bonds (distance) C4'-P energy: -89.343
bonds (distance) P-C4' energy: -100.350
flat angles C4'-P-C4' energy: -109.034
flat angles P-C4'-P energy: -73.981
tors. eta vs tors. theta energy: -160.248
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: 3, replica: 1
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -1590.559845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.559845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1591.895470 (E_RNA)
where:
Base-Base interactions energy: -1081.217
where: short stacking energy: -472.818
Base-Backbone interact. energy: -1.558
local terms energy: -509.120047
where:
bonds (distance) C4'-P energy: -79.895
bonds (distance) P-C4' energy: -96.057
flat angles C4'-P-C4' energy: -113.652
flat angles P-C4'-P energy: -77.178
tors. eta vs tors. theta energy: -142.337
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: 4, replica: 8
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -1454.318658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1454.318658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.375359 (E_RNA)
where:
Base-Base interactions energy: -972.885
where: short stacking energy: -438.152
Base-Backbone interact. energy: -2.139
local terms energy: -480.351020
where:
bonds (distance) C4'-P energy: -88.164
bonds (distance) P-C4' energy: -92.794
flat angles C4'-P-C4' energy: -102.458
flat angles P-C4'-P energy: -69.703
tors. eta vs tors. theta energy: -127.233
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: 5, replica: 5
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -1354.571342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.571342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.106058 (E_RNA)
where:
Base-Base interactions energy: -892.658
where: short stacking energy: -386.916
Base-Backbone interact. energy: -2.421
local terms energy: -461.027769
where:
bonds (distance) C4'-P energy: -86.592
bonds (distance) P-C4' energy: -85.619
flat angles C4'-P-C4' energy: -92.477
flat angles P-C4'-P energy: -76.415
tors. eta vs tors. theta energy: -119.924
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: 9
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -1327.651069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.651069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.019408 (E_RNA)
where:
Base-Base interactions energy: -863.920
where: short stacking energy: -381.735
Base-Backbone interact. energy: 0.846
local terms energy: -464.945599
where:
bonds (distance) C4'-P energy: -81.133
bonds (distance) P-C4' energy: -80.278
flat angles C4'-P-C4' energy: -115.498
flat angles P-C4'-P energy: -70.907
tors. eta vs tors. theta energy: -117.129
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: 7, replica: 3
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -1254.162406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.162406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.130190 (E_RNA)
where:
Base-Base interactions energy: -851.194
where: short stacking energy: -349.863
Base-Backbone interact. energy: -0.144
local terms energy: -403.791681
where:
bonds (distance) C4'-P energy: -69.503
bonds (distance) P-C4' energy: -80.506
flat angles C4'-P-C4' energy: -102.051
flat angles P-C4'-P energy: -52.480
tors. eta vs tors. theta energy: -99.252
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: 2
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -1184.433643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.433643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.574584 (E_RNA)
where:
Base-Base interactions energy: -786.439
where: short stacking energy: -336.010
Base-Backbone interact. energy: 0.524
local terms energy: -400.660054
where:
bonds (distance) C4'-P energy: -71.712
bonds (distance) P-C4' energy: -83.626
flat angles C4'-P-C4' energy: -92.447
flat angles P-C4'-P energy: -54.820
tors. eta vs tors. theta energy: -98.054
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: 9, replica: 6
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -1049.375269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.375269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.994362 (E_RNA)
where:
Base-Base interactions energy: -697.620
where: short stacking energy: -305.303
Base-Backbone interact. energy: -1.635
local terms energy: -351.739265
where:
bonds (distance) C4'-P energy: -61.408
bonds (distance) P-C4' energy: -88.093
flat angles C4'-P-C4' energy: -74.477
flat angles P-C4'-P energy: -53.986
tors. eta vs tors. theta energy: -73.775
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: 4
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -1006.007488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.007488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.938199 (E_RNA)
where:
Base-Base interactions energy: -657.530
where: short stacking energy: -284.556
Base-Backbone interact. energy: -0.341
local terms energy: -351.067799
where:
bonds (distance) C4'-P energy: -76.504
bonds (distance) P-C4' energy: -68.561
flat angles C4'-P-C4' energy: -84.196
flat angles P-C4'-P energy: -61.112
tors. eta vs tors. theta energy: -60.696
Dist. restrs. and SS energy: 2.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -1691.538756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.538756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.515691 (E_RNA)
where:
Base-Base interactions energy: -1145.205
where: short stacking energy: -504.088
Base-Backbone interact. energy: -0.932
local terms energy: -546.378484
where:
bonds (distance) C4'-P energy: -90.579
bonds (distance) P-C4' energy: -93.158
flat angles C4'-P-C4' energy: -117.674
flat angles P-C4'-P energy: -75.759
tors. eta vs tors. theta energy: -169.209
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: 7
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -1642.953835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.953835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.036651 (E_RNA)
where:
Base-Base interactions energy: -1101.997
where: short stacking energy: -487.894
Base-Backbone interact. energy: -2.932
local terms energy: -540.107365
where:
bonds (distance) C4'-P energy: -87.157
bonds (distance) P-C4' energy: -104.106
flat angles C4'-P-C4' energy: -108.043
flat angles P-C4'-P energy: -80.815
tors. eta vs tors. theta energy: -159.986
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: 3, replica: 1
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -1573.896367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.896367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.627781 (E_RNA)
where:
Base-Base interactions energy: -1081.720
where: short stacking energy: -459.553
Base-Backbone interact. energy: -1.856
local terms energy: -491.051889
where:
bonds (distance) C4'-P energy: -93.661
bonds (distance) P-C4' energy: -97.055
flat angles C4'-P-C4' energy: -101.520
flat angles P-C4'-P energy: -61.567
tors. eta vs tors. theta energy: -137.248
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -1417.771436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.771436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.816444 (E_RNA)
where:
Base-Base interactions energy: -950.306
where: short stacking energy: -401.491
Base-Backbone interact. energy: 0.009
local terms energy: -469.520151
where:
bonds (distance) C4'-P energy: -93.223
bonds (distance) P-C4' energy: -95.468
flat angles C4'-P-C4' energy: -93.274
flat angles P-C4'-P energy: -68.081
tors. eta vs tors. theta energy: -119.475
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: 5, replica: 5
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -1375.051347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.051347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.934729 (E_RNA)
where:
Base-Base interactions energy: -915.239
where: short stacking energy: -387.687
Base-Backbone interact. energy: -1.017
local terms energy: -460.678440
where:
bonds (distance) C4'-P energy: -89.580
bonds (distance) P-C4' energy: -95.311
flat angles C4'-P-C4' energy: -99.657
flat angles P-C4'-P energy: -57.223
tors. eta vs tors. theta energy: -118.908
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -1266.233809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.233809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.177429 (E_RNA)
where:
Base-Base interactions energy: -840.358
where: short stacking energy: -355.210
Base-Backbone interact. energy: 0.100
local terms energy: -426.918785
where:
bonds (distance) C4'-P energy: -77.897
bonds (distance) P-C4' energy: -90.412
flat angles C4'-P-C4' energy: -103.041
flat angles P-C4'-P energy: -53.477
tors. eta vs tors. theta energy: -102.091
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: 7, replica: 3
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -1252.028122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.028122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.369768 (E_RNA)
where:
Base-Base interactions energy: -842.966
where: short stacking energy: -378.013
Base-Backbone interact. energy: -1.305
local terms energy: -409.099332
where:
bonds (distance) C4'-P energy: -78.490
bonds (distance) P-C4' energy: -65.794
flat angles C4'-P-C4' energy: -89.840
flat angles P-C4'-P energy: -71.614
tors. eta vs tors. theta energy: -103.362
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: 8, replica: 2
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -1191.979378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.979378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.841801 (E_RNA)
where:
Base-Base interactions energy: -793.704
where: short stacking energy: -341.595
Base-Backbone interact. energy: -0.931
local terms energy: -399.206319
where:
bonds (distance) C4'-P energy: -91.767
bonds (distance) P-C4' energy: -81.030
flat angles C4'-P-C4' energy: -80.529
flat angles P-C4'-P energy: -56.785
tors. eta vs tors. theta energy: -89.096
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: 6
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -1058.188326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.188326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.967236 (E_RNA)
where:
Base-Base interactions energy: -691.813
where: short stacking energy: -294.655
Base-Backbone interact. energy: -1.944
local terms energy: -366.210412
where:
bonds (distance) C4'-P energy: -78.427
bonds (distance) P-C4' energy: -67.422
flat angles C4'-P-C4' energy: -83.390
flat angles P-C4'-P energy: -59.791
tors. eta vs tors. theta energy: -77.179
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: 10, replica: 4
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -1098.989731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.989731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.336056 (E_RNA)
where:
Base-Base interactions energy: -729.108
where: short stacking energy: -319.066
Base-Backbone interact. energy: 0.081
local terms energy: -371.309624
where:
bonds (distance) C4'-P energy: -88.075
bonds (distance) P-C4' energy: -73.494
flat angles C4'-P-C4' energy: -80.307
flat angles P-C4'-P energy: -50.667
tors. eta vs tors. theta energy: -78.767
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: 10
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -1689.206447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.206447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.030208 (E_RNA)
where:
Base-Base interactions energy: -1145.160
where: short stacking energy: -504.256
Base-Backbone interact. energy: 0.179
local terms energy: -545.048840
where:
bonds (distance) C4'-P energy: -100.413
bonds (distance) P-C4' energy: -101.341
flat angles C4'-P-C4' energy: -109.308
flat angles P-C4'-P energy: -78.721
tors. eta vs tors. theta energy: -155.266
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: 2, replica: 1
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -1649.264196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.264196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.269316 (E_RNA)
where:
Base-Base interactions energy: -1122.612
where: short stacking energy: -487.581
Base-Backbone interact. energy: -1.562
local terms energy: -527.094434
where:
bonds (distance) C4'-P energy: -96.734
bonds (distance) P-C4' energy: -98.004
flat angles C4'-P-C4' energy: -99.333
flat angles P-C4'-P energy: -84.683
tors. eta vs tors. theta energy: -148.340
Dist. restrs. and SS energy: 2.005 (S_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: 119
Temperature: 1.000000
Total energy: -1610.857712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.857712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.211157 (E_RNA)
where:
Base-Base interactions energy: -1100.706
where: short stacking energy: -457.228
Base-Backbone interact. energy: -2.532
local terms energy: -508.973558
where:
bonds (distance) C4'-P energy: -91.741
bonds (distance) P-C4' energy: -97.858
flat angles C4'-P-C4' energy: -102.572
flat angles P-C4'-P energy: -63.545
tors. eta vs tors. theta energy: -153.257
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: 8
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -1467.723377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.723377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.235689 (E_RNA)
where:
Base-Base interactions energy: -994.959
where: short stacking energy: -455.201
Base-Backbone interact. energy: -1.235
local terms energy: -473.041499
where:
bonds (distance) C4'-P energy: -80.556
bonds (distance) P-C4' energy: -92.645
flat angles C4'-P-C4' energy: -105.773
flat angles P-C4'-P energy: -64.626
tors. eta vs tors. theta energy: -129.441
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: 5
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -1334.097741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.097741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.084410 (E_RNA)
where:
Base-Base interactions energy: -876.943
where: short stacking energy: -381.398
Base-Backbone interact. energy: -2.509
local terms energy: -455.632444
where:
bonds (distance) C4'-P energy: -95.175
bonds (distance) P-C4' energy: -70.675
flat angles C4'-P-C4' energy: -100.782
flat angles P-C4'-P energy: -71.109
tors. eta vs tors. theta energy: -117.892
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: 3
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -1276.073015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.073015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.711655 (E_RNA)
where:
Base-Base interactions energy: -846.097
where: short stacking energy: -373.255
Base-Backbone interact. energy: 0.691
local terms energy: -433.305646
where:
bonds (distance) C4'-P energy: -76.932
bonds (distance) P-C4' energy: -88.291
flat angles C4'-P-C4' energy: -90.627
flat angles P-C4'-P energy: -61.524
tors. eta vs tors. theta energy: -115.932
Dist. restrs. and SS energy: 2.639 (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: 9
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -1268.053661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.053661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.723738 (E_RNA)
where:
Base-Base interactions energy: -839.250
where: short stacking energy: -363.605
Base-Backbone interact. energy: -1.296
local terms energy: -428.177810
where:
bonds (distance) C4'-P energy: -90.540
bonds (distance) P-C4' energy: -86.693
flat angles C4'-P-C4' energy: -87.925
flat angles P-C4'-P energy: -64.367
tors. eta vs tors. theta energy: -98.654
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: 8, replica: 2
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -1227.596856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.596856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.612683 (E_RNA)
where:
Base-Base interactions energy: -841.543
where: short stacking energy: -350.025
Base-Backbone interact. energy: -0.947
local terms energy: -387.123264
where:
bonds (distance) C4'-P energy: -70.102
bonds (distance) P-C4' energy: -67.573
flat angles C4'-P-C4' energy: -87.135
flat angles P-C4'-P energy: -63.978
tors. eta vs tors. theta energy: -98.336
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: 9, replica: 6
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -1118.472078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.472078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.736247 (E_RNA)
where:
Base-Base interactions energy: -727.741
where: short stacking energy: -316.855
Base-Backbone interact. energy: 0.543
local terms energy: -392.537738
where:
bonds (distance) C4'-P energy: -70.097
bonds (distance) P-C4' energy: -81.390
flat angles C4'-P-C4' energy: -80.368
flat angles P-C4'-P energy: -63.286
tors. eta vs tors. theta energy: -97.396
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: 10, replica: 4
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -1088.904008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.904008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.434101 (E_RNA)
where:
Base-Base interactions energy: -698.987
where: short stacking energy: -306.249
Base-Backbone interact. energy: 0.691
local terms energy: -392.137395
where:
bonds (distance) C4'-P energy: -69.962
bonds (distance) P-C4' energy: -88.260
flat angles C4'-P-C4' energy: -94.214
flat angles P-C4'-P energy: -57.822
tors. eta vs tors. theta energy: -81.880
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: 1, replica: 10
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1677.027358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.027358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.077065 (E_RNA)
where:
Base-Base interactions energy: -1137.858
where: short stacking energy: -510.603
Base-Backbone interact. energy: 2.301
local terms energy: -542.519635
where:
bonds (distance) C4'-P energy: -94.240
bonds (distance) P-C4' energy: -98.339
flat angles C4'-P-C4' energy: -112.779
flat angles P-C4'-P energy: -76.312
tors. eta vs tors. theta energy: -160.850
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: 2, replica: 1
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -1612.049156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1612.049156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.937331 (E_RNA)
where:
Base-Base interactions energy: -1110.194
where: short stacking energy: -467.646
Base-Backbone interact. energy: 0.993
local terms energy: -503.736016
where:
bonds (distance) C4'-P energy: -85.662
bonds (distance) P-C4' energy: -104.490
flat angles C4'-P-C4' energy: -95.589
flat angles P-C4'-P energy: -69.664
tors. eta vs tors. theta energy: -148.331
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -1594.769094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.769094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.069028 (E_RNA)
where:
Base-Base interactions energy: -1110.002
where: short stacking energy: -480.279
Base-Backbone interact. energy: -0.435
local terms energy: -485.631948
where:
bonds (distance) C4'-P energy: -74.361
bonds (distance) P-C4' energy: -85.670
flat angles C4'-P-C4' energy: -114.180
flat angles P-C4'-P energy: -64.282
tors. eta vs tors. theta energy: -147.139
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: 120
Temperature: 1.050000
Total energy: -1417.344597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.344597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.979642 (E_RNA)
where:
Base-Base interactions energy: -941.692
where: short stacking energy: -410.731
Base-Backbone interact. energy: -1.626
local terms energy: -475.661170
where:
bonds (distance) C4'-P energy: -93.360
bonds (distance) P-C4' energy: -87.322
flat angles C4'-P-C4' energy: -101.504
flat angles P-C4'-P energy: -73.180
tors. eta vs tors. theta energy: -120.295
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: 5, replica: 5
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -1374.974503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.974503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.570137 (E_RNA)
where:
Base-Base interactions energy: -922.737
where: short stacking energy: -407.616
Base-Backbone interact. energy: 0.762
local terms energy: -453.594451
where:
bonds (distance) C4'-P energy: -86.286
bonds (distance) P-C4' energy: -84.323
flat angles C4'-P-C4' energy: -99.057
flat angles P-C4'-P energy: -60.967
tors. eta vs tors. theta energy: -122.961
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -1222.894437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.894437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.547307 (E_RNA)
where:
Base-Base interactions energy: -795.153
where: short stacking energy: -356.745
Base-Backbone interact. energy: -0.361
local terms energy: -430.033682
where:
bonds (distance) C4'-P energy: -91.866
bonds (distance) P-C4' energy: -79.211
flat angles C4'-P-C4' energy: -91.069
flat angles P-C4'-P energy: -65.717
tors. eta vs tors. theta energy: -102.170
Dist. restrs. and SS energy: 2.653 (S_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: -1235.608645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.608645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.406765 (E_RNA)
where:
Base-Base interactions energy: -830.754
where: short stacking energy: -334.273
Base-Backbone interact. energy: -2.909
local terms energy: -402.743861
where:
bonds (distance) C4'-P energy: -75.473
bonds (distance) P-C4' energy: -85.183
flat angles C4'-P-C4' energy: -97.743
flat angles P-C4'-P energy: -56.456
tors. eta vs tors. theta energy: -87.889
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: 9
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -1209.291571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.291571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.067349 (E_RNA)
where:
Base-Base interactions energy: -812.866
where: short stacking energy: -364.180
Base-Backbone interact. energy: -0.258
local terms energy: -397.942944
where:
bonds (distance) C4'-P energy: -81.544
bonds (distance) P-C4' energy: -70.059
flat angles C4'-P-C4' energy: -96.114
flat angles P-C4'-P energy: -51.590
tors. eta vs tors. theta energy: -98.635
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: 9, replica: 4
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -1136.358522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.358522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.886247 (E_RNA)
where:
Base-Base interactions energy: -755.965
where: short stacking energy: -341.078
Base-Backbone interact. energy: -0.558
local terms energy: -380.362824
where:
bonds (distance) C4'-P energy: -72.282
bonds (distance) P-C4' energy: -79.940
flat angles C4'-P-C4' energy: -85.120
flat angles P-C4'-P energy: -48.972
tors. eta vs tors. theta energy: -94.048
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -1064.619938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.619938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.285415 (E_RNA)
where:
Base-Base interactions energy: -728.249
where: short stacking energy: -304.865
Base-Backbone interact. energy: -1.301
local terms energy: -335.736033
where:
bonds (distance) C4'-P energy: -60.968
bonds (distance) P-C4' energy: -71.268
flat angles C4'-P-C4' energy: -80.587
flat angles P-C4'-P energy: -54.049
tors. eta vs tors. theta energy: -68.864
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: 1, replica: 10
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1683.632779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.632779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.231116 (E_RNA)
where:
Base-Base interactions energy: -1146.956
where: short stacking energy: -502.573
Base-Backbone interact. energy: -1.059
local terms energy: -536.216060
where:
bonds (distance) C4'-P energy: -86.449
bonds (distance) P-C4' energy: -102.298
flat angles C4'-P-C4' energy: -111.395
flat angles P-C4'-P energy: -80.295
tors. eta vs tors. theta energy: -155.780
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: 7
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -1646.294928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.294928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.113113 (E_RNA)
where:
Base-Base interactions energy: -1124.670
where: short stacking energy: -496.861
Base-Backbone interact. energy: -0.826
local terms energy: -522.617347
where:
bonds (distance) C4'-P energy: -98.288
bonds (distance) P-C4' energy: -91.607
flat angles C4'-P-C4' energy: -109.714
flat angles P-C4'-P energy: -67.346
tors. eta vs tors. theta energy: -155.662
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: 3, replica: 1
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -1571.569921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.569921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.765963 (E_RNA)
where:
Base-Base interactions energy: -1088.553
where: short stacking energy: -471.089
Base-Backbone interact. energy: 0.157
local terms energy: -484.370196
where:
bonds (distance) C4'-P energy: -90.928
bonds (distance) P-C4' energy: -93.672
flat angles C4'-P-C4' energy: -97.958
flat angles P-C4'-P energy: -70.859
tors. eta vs tors. theta energy: -130.953
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: 8
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -1460.530802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.530802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1461.923844 (E_RNA)
where:
Base-Base interactions energy: -990.457
where: short stacking energy: -445.646
Base-Backbone interact. energy: -2.502
local terms energy: -468.965191
where:
bonds (distance) C4'-P energy: -74.618
bonds (distance) P-C4' energy: -89.714
flat angles C4'-P-C4' energy: -106.602
flat angles P-C4'-P energy: -69.944
tors. eta vs tors. theta energy: -128.087
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: 5, replica: 5
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -1345.745411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.745411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.402962 (E_RNA)
where:
Base-Base interactions energy: -893.181
where: short stacking energy: -400.750
Base-Backbone interact. energy: -1.826
local terms energy: -451.396332
where:
bonds (distance) C4'-P energy: -67.995
bonds (distance) P-C4' energy: -89.194
flat angles C4'-P-C4' energy: -105.806
flat angles P-C4'-P energy: -62.976
tors. eta vs tors. theta energy: -125.425
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -1260.912319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.912319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.971235 (E_RNA)
where:
Base-Base interactions energy: -832.330
where: short stacking energy: -336.911
Base-Backbone interact. energy: -0.666
local terms energy: -428.974810
where:
bonds (distance) C4'-P energy: -73.353
bonds (distance) P-C4' energy: -85.690
flat angles C4'-P-C4' energy: -97.597
flat angles P-C4'-P energy: -76.240
tors. eta vs tors. theta energy: -96.095
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: 7, replica: 2
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -1230.496714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.496714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.589715 (E_RNA)
where:
Base-Base interactions energy: -846.913
where: short stacking energy: -351.920
Base-Backbone interact. energy: -1.935
local terms energy: -382.741742
where:
bonds (distance) C4'-P energy: -73.220
bonds (distance) P-C4' energy: -79.072
flat angles C4'-P-C4' energy: -94.811
flat angles P-C4'-P energy: -44.693
tors. eta vs tors. theta energy: -90.945
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: 9
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -1204.325620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.325620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.615213 (E_RNA)
where:
Base-Base interactions energy: -804.427
where: short stacking energy: -337.166
Base-Backbone interact. energy: -1.248
local terms energy: -399.940358
where:
bonds (distance) C4'-P energy: -84.895
bonds (distance) P-C4' energy: -86.518
flat angles C4'-P-C4' energy: -85.155
flat angles P-C4'-P energy: -44.649
tors. eta vs tors. theta energy: -98.724
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -1076.106225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.106225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.207022 (E_RNA)
where:
Base-Base interactions energy: -708.630
where: short stacking energy: -296.669
Base-Backbone interact. energy: 2.951
local terms energy: -372.527486
where:
bonds (distance) C4'-P energy: -83.063
bonds (distance) P-C4' energy: -73.357
flat angles C4'-P-C4' energy: -87.166
flat angles P-C4'-P energy: -53.459
tors. eta vs tors. theta energy: -75.482
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -1097.359687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.359687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.478407 (E_RNA)
where:
Base-Base interactions energy: -726.007
where: short stacking energy: -298.776
Base-Backbone interact. energy: -0.569
local terms energy: -371.901997
where:
bonds (distance) C4'-P energy: -76.676
bonds (distance) P-C4' energy: -75.554
flat angles C4'-P-C4' energy: -80.798
flat angles P-C4'-P energy: -64.493
tors. eta vs tors. theta energy: -74.382
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: 1, replica: 10
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -1703.273925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.273925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.329789 (E_RNA)
where:
Base-Base interactions energy: -1156.032
where: short stacking energy: -531.379
Base-Backbone interact. energy: -0.487
local terms energy: -547.810177
where:
bonds (distance) C4'-P energy: -104.887
bonds (distance) P-C4' energy: -84.476
flat angles C4'-P-C4' energy: -118.339
flat angles P-C4'-P energy: -80.922
tors. eta vs tors. theta energy: -159.186
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: 7
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -1651.955174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1651.955174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.842901 (E_RNA)
where:
Base-Base interactions energy: -1122.167
where: short stacking energy: -506.336
Base-Backbone interact. energy: -0.526
local terms energy: -531.149753
where:
bonds (distance) C4'-P energy: -94.463
bonds (distance) P-C4' energy: -95.929
flat angles C4'-P-C4' energy: -119.076
flat angles P-C4'-P energy: -74.674
tors. eta vs tors. theta energy: -147.007
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: 3, replica: 1
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -1550.380033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.380033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.638819 (E_RNA)
where:
Base-Base interactions energy: -1041.238
where: short stacking energy: -441.465
Base-Backbone interact. energy: 0.309
local terms energy: -510.709235
where:
bonds (distance) C4'-P energy: -91.189
bonds (distance) P-C4' energy: -106.594
flat angles C4'-P-C4' energy: -94.131
flat angles P-C4'-P energy: -76.921
tors. eta vs tors. theta energy: -141.875
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: 4, replica: 8
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -1437.858890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.858890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.252317 (E_RNA)
where:
Base-Base interactions energy: -962.234
where: short stacking energy: -407.502
Base-Backbone interact. energy: -1.784
local terms energy: -475.234497
where:
bonds (distance) C4'-P energy: -78.511
bonds (distance) P-C4' energy: -95.567
flat angles C4'-P-C4' energy: -112.051
flat angles P-C4'-P energy: -58.951
tors. eta vs tors. theta energy: -130.154
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: 5, replica: 5
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -1333.532990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.532990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.321050 (E_RNA)
where:
Base-Base interactions energy: -863.385
where: short stacking energy: -404.680
Base-Backbone interact. energy: -3.780
local terms energy: -468.156624
where:
bonds (distance) C4'-P energy: -87.130
bonds (distance) P-C4' energy: -102.090
flat angles C4'-P-C4' energy: -94.408
flat angles P-C4'-P energy: -70.891
tors. eta vs tors. theta energy: -113.639
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -1303.974316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.974316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.858607 (E_RNA)
where:
Base-Base interactions energy: -866.064
where: short stacking energy: -389.790
Base-Backbone interact. energy: 0.129
local terms energy: -438.923327
where:
bonds (distance) C4'-P energy: -76.621
bonds (distance) P-C4' energy: -91.419
flat angles C4'-P-C4' energy: -102.090
flat angles P-C4'-P energy: -59.899
tors. eta vs tors. theta energy: -108.895
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: 7, replica: 9
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -1250.999467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.999467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.581778 (E_RNA)
where:
Base-Base interactions energy: -817.957
where: short stacking energy: -349.437
Base-Backbone interact. energy: 0.107
local terms energy: -434.732044
where:
bonds (distance) C4'-P energy: -79.028
bonds (distance) P-C4' energy: -89.613
flat angles C4'-P-C4' energy: -102.223
flat angles P-C4'-P energy: -60.537
tors. eta vs tors. theta energy: -103.331
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -1213.237612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.237612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.347411 (E_RNA)
where:
Base-Base interactions energy: -802.942
where: short stacking energy: -378.898
Base-Backbone interact. energy: -2.560
local terms energy: -409.845779
where:
bonds (distance) C4'-P energy: -90.183
bonds (distance) P-C4' energy: -70.858
flat angles C4'-P-C4' energy: -97.146
flat angles P-C4'-P energy: -57.665
tors. eta vs tors. theta energy: -93.994
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -1091.489893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.489893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.403845 (E_RNA)
where:
Base-Base interactions energy: -733.238
where: short stacking energy: -319.219
Base-Backbone interact. energy: -1.245
local terms energy: -359.920393
where:
bonds (distance) C4'-P energy: -75.516
bonds (distance) P-C4' energy: -80.132
flat angles C4'-P-C4' energy: -84.882
flat angles P-C4'-P energy: -38.487
tors. eta vs tors. theta energy: -80.904
Dist. restrs. and SS energy: 2.914 (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: 4
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -1088.465219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.465219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.569155 (E_RNA)
where:
Base-Base interactions energy: -712.788
where: short stacking energy: -312.994
Base-Backbone interact. energy: -0.547
local terms energy: -376.234069
where:
bonds (distance) C4'-P energy: -66.002
bonds (distance) P-C4' energy: -87.267
flat angles C4'-P-C4' energy: -79.457
flat angles P-C4'-P energy: -55.265
tors. eta vs tors. theta energy: -88.243
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: 1, replica: 10
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -1686.184473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.184473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.659377 (E_RNA)
where:
Base-Base interactions energy: -1141.982
where: short stacking energy: -521.313
Base-Backbone interact. energy: -2.650
local terms energy: -542.027154
where:
bonds (distance) C4'-P energy: -87.177
bonds (distance) P-C4' energy: -105.816
flat angles C4'-P-C4' energy: -110.548
flat angles P-C4'-P energy: -73.933
tors. eta vs tors. theta energy: -164.553
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: 2, replica: 7
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -1644.291150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.291150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.010672 (E_RNA)
where:
Base-Base interactions energy: -1107.988
where: short stacking energy: -497.009
Base-Backbone interact. energy: -2.464
local terms energy: -535.558715
where:
bonds (distance) C4'-P energy: -99.381
bonds (distance) P-C4' energy: -94.100
flat angles C4'-P-C4' energy: -112.038
flat angles P-C4'-P energy: -74.877
tors. eta vs tors. theta energy: -155.164
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: 3, replica: 1
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -1584.518801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.518801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.187995 (E_RNA)
where:
Base-Base interactions energy: -1063.379
where: short stacking energy: -471.513
Base-Backbone interact. energy: -3.170
local terms energy: -518.638946
where:
bonds (distance) C4'-P energy: -90.312
bonds (distance) P-C4' energy: -94.790
flat angles C4'-P-C4' energy: -106.567
flat angles P-C4'-P energy: -79.755
tors. eta vs tors. theta energy: -147.214
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: 4, replica: 8
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -1431.586841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.586841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.978652 (E_RNA)
where:
Base-Base interactions energy: -969.092
where: short stacking energy: -391.254
Base-Backbone interact. energy: -0.411
local terms energy: -463.475606
where:
bonds (distance) C4'-P energy: -93.741
bonds (distance) P-C4' energy: -98.521
flat angles C4'-P-C4' energy: -96.906
flat angles P-C4'-P energy: -61.916
tors. eta vs tors. theta energy: -112.391
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: 5, replica: 5
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -1380.613107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.613107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.286117 (E_RNA)
where:
Base-Base interactions energy: -915.649
where: short stacking energy: -397.626
Base-Backbone interact. energy: -0.197
local terms energy: -466.440064
where:
bonds (distance) C4'-P energy: -86.088
bonds (distance) P-C4' energy: -87.287
flat angles C4'-P-C4' energy: -104.927
flat angles P-C4'-P energy: -69.480
tors. eta vs tors. theta energy: -118.658
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: 6, replica: 9
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -1245.844187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.844187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.386859 (E_RNA)
where:
Base-Base interactions energy: -834.654
where: short stacking energy: -360.138
Base-Backbone interact. energy: 1.545
local terms energy: -414.278113
where:
bonds (distance) C4'-P energy: -78.961
bonds (distance) P-C4' energy: -81.074
flat angles C4'-P-C4' energy: -97.127
flat angles P-C4'-P energy: -62.670
tors. eta vs tors. theta energy: -94.446
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: 7, replica: 3
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -1244.547445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.547445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.746047 (E_RNA)
where:
Base-Base interactions energy: -838.845
where: short stacking energy: -347.216
Base-Backbone interact. energy: -1.982
local terms energy: -404.918505
where:
bonds (distance) C4'-P energy: -77.235
bonds (distance) P-C4' energy: -78.396
flat angles C4'-P-C4' energy: -93.684
flat angles P-C4'-P energy: -55.079
tors. eta vs tors. theta energy: -100.525
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -1206.525441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.525441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.862568 (E_RNA)
where:
Base-Base interactions energy: -822.883
where: short stacking energy: -356.669
Base-Backbone interact. energy: 4.365
local terms energy: -389.344636
where:
bonds (distance) C4'-P energy: -78.919
bonds (distance) P-C4' energy: -67.378
flat angles C4'-P-C4' energy: -100.968
flat angles P-C4'-P energy: -47.853
tors. eta vs tors. theta energy: -94.227
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: 6
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -1091.002482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.002482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.408042 (E_RNA)
where:
Base-Base interactions energy: -743.720
where: short stacking energy: -329.245
Base-Backbone interact. energy: -0.805
local terms energy: -347.883397
where:
bonds (distance) C4'-P energy: -53.699
bonds (distance) P-C4' energy: -66.446
flat angles C4'-P-C4' energy: -88.835
flat angles P-C4'-P energy: -52.505
tors. eta vs tors. theta energy: -86.398
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: 4
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -1062.806239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.806239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.160957 (E_RNA)
where:
Base-Base interactions energy: -681.745
where: short stacking energy: -294.196
Base-Backbone interact. energy: -0.534
local terms energy: -382.882563
where:
bonds (distance) C4'-P energy: -91.205
bonds (distance) P-C4' energy: -91.379
flat angles C4'-P-C4' energy: -68.556
flat angles P-C4'-P energy: -46.742
tors. eta vs tors. theta energy: -85.000
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1695.019991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.019991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.523274 (E_RNA)
where:
Base-Base interactions energy: -1144.092
where: short stacking energy: -504.807
Base-Backbone interact. energy: -2.615
local terms energy: -550.815839
where:
bonds (distance) C4'-P energy: -94.097
bonds (distance) P-C4' energy: -100.635
flat angles C4'-P-C4' energy: -112.863
flat angles P-C4'-P energy: -81.955
tors. eta vs tors. theta energy: -161.265
Dist. restrs. and SS energy: 2.503 (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: 10
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -1632.506060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.506060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.443876 (E_RNA)
where:
Base-Base interactions energy: -1115.772
where: short stacking energy: -492.299
Base-Backbone interact. energy: -0.236
local terms energy: -517.436291
where:
bonds (distance) C4'-P energy: -87.942
bonds (distance) P-C4' energy: -100.176
flat angles C4'-P-C4' energy: -103.672
flat angles P-C4'-P energy: -61.270
tors. eta vs tors. theta energy: -164.376
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: 1
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -1608.177984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.177984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.215509 (E_RNA)
where:
Base-Base interactions energy: -1082.082
where: short stacking energy: -480.813
Base-Backbone interact. energy: -1.571
local terms energy: -525.562250
where:
bonds (distance) C4'-P energy: -90.935
bonds (distance) P-C4' energy: -96.148
flat angles C4'-P-C4' energy: -108.152
flat angles P-C4'-P energy: -82.100
tors. eta vs tors. theta energy: -148.227
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: 4, replica: 8
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -1436.100626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.100626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.401170 (E_RNA)
where:
Base-Base interactions energy: -980.569
where: short stacking energy: -423.596
Base-Backbone interact. energy: 0.126
local terms energy: -456.958769
where:
bonds (distance) C4'-P energy: -91.090
bonds (distance) P-C4' energy: -86.579
flat angles C4'-P-C4' energy: -98.890
flat angles P-C4'-P energy: -64.854
tors. eta vs tors. theta energy: -115.546
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: 5, replica: 5
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -1373.161639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.161639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.186449 (E_RNA)
where:
Base-Base interactions energy: -937.833
where: short stacking energy: -427.036
Base-Backbone interact. energy: -0.740
local terms energy: -435.613702
where:
bonds (distance) C4'-P energy: -79.265
bonds (distance) P-C4' energy: -85.789
flat angles C4'-P-C4' energy: -96.786
flat angles P-C4'-P energy: -59.198
tors. eta vs tors. theta energy: -114.575
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: 9
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -1301.004585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.004585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.141349 (E_RNA)
where:
Base-Base interactions energy: -871.373
where: short stacking energy: -398.128
Base-Backbone interact. energy: 3.885
local terms energy: -435.653310
where:
bonds (distance) C4'-P energy: -85.748
bonds (distance) P-C4' energy: -68.866
flat angles C4'-P-C4' energy: -96.339
flat angles P-C4'-P energy: -70.341
tors. eta vs tors. theta energy: -114.359
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: 7, replica: 3
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -1231.180470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.180470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.098702 (E_RNA)
where:
Base-Base interactions energy: -827.829
where: short stacking energy: -360.234
Base-Backbone interact. energy: 0.312
local terms energy: -405.581852
where:
bonds (distance) C4'-P energy: -80.706
bonds (distance) P-C4' energy: -85.530
flat angles C4'-P-C4' energy: -101.294
flat angles P-C4'-P energy: -46.550
tors. eta vs tors. theta energy: -91.501
Dist. restrs. and SS energy: 1.918 (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: 2
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -1203.215786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.215786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.285546 (E_RNA)
where:
Base-Base interactions energy: -822.797
where: short stacking energy: -351.036
Base-Backbone interact. energy: 0.266
local terms energy: -381.755113
where:
bonds (distance) C4'-P energy: -73.473
bonds (distance) P-C4' energy: -88.443
flat angles C4'-P-C4' energy: -84.153
flat angles P-C4'-P energy: -50.325
tors. eta vs tors. theta energy: -85.361
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: 9, replica: 4
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -1104.590619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.590619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.627458 (E_RNA)
where:
Base-Base interactions energy: -734.039
where: short stacking energy: -308.652
Base-Backbone interact. energy: 2.367
local terms energy: -373.955621
where:
bonds (distance) C4'-P energy: -69.274
bonds (distance) P-C4' energy: -79.696
flat angles C4'-P-C4' energy: -91.108
flat angles P-C4'-P energy: -52.685
tors. eta vs tors. theta energy: -81.193
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: 10, replica: 6
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -1072.774542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.774542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.067776 (E_RNA)
where:
Base-Base interactions energy: -719.864
where: short stacking energy: -297.723
Base-Backbone interact. energy: 0.693
local terms energy: -354.896414
where:
bonds (distance) C4'-P energy: -77.348
bonds (distance) P-C4' energy: -74.048
flat angles C4'-P-C4' energy: -74.157
flat angles P-C4'-P energy: -54.758
tors. eta vs tors. theta energy: -74.585
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: 1, replica: 7
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1678.548481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.548481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.175725 (E_RNA)
where:
Base-Base interactions energy: -1137.406
where: short stacking energy: -495.329
Base-Backbone interact. energy: -0.240
local terms energy: -542.529523
where:
bonds (distance) C4'-P energy: -92.309
bonds (distance) P-C4' energy: -105.500
flat angles C4'-P-C4' energy: -111.184
flat angles P-C4'-P energy: -78.982
tors. eta vs tors. theta energy: -154.555
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: 10
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -1608.811033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.811033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.743970 (E_RNA)
where:
Base-Base interactions energy: -1094.097
where: short stacking energy: -480.210
Base-Backbone interact. energy: -1.623
local terms energy: -514.023645
where:
bonds (distance) C4'-P energy: -95.093
bonds (distance) P-C4' energy: -88.146
flat angles C4'-P-C4' energy: -108.022
flat angles P-C4'-P energy: -70.930
tors. eta vs tors. theta energy: -151.834
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -1588.472828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.472828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.012622 (E_RNA)
where:
Base-Base interactions energy: -1089.107
where: short stacking energy: -460.040
Base-Backbone interact. energy: -0.858
local terms energy: -499.048373
where:
bonds (distance) C4'-P energy: -92.851
bonds (distance) P-C4' energy: -92.725
flat angles C4'-P-C4' energy: -99.268
flat angles P-C4'-P energy: -73.763
tors. eta vs tors. theta energy: -140.442
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: 8
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -1467.354982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.354982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1468.103451 (E_RNA)
where:
Base-Base interactions energy: -989.059
where: short stacking energy: -433.435
Base-Backbone interact. energy: 3.844
local terms energy: -482.888715
where:
bonds (distance) C4'-P energy: -75.026
bonds (distance) P-C4' energy: -86.025
flat angles C4'-P-C4' energy: -112.102
flat angles P-C4'-P energy: -77.352
tors. eta vs tors. theta energy: -132.384
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: 5, replica: 5
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -1358.237017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.237017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.420951 (E_RNA)
where:
Base-Base interactions energy: -913.367
where: short stacking energy: -393.960
Base-Backbone interact. energy: -1.846
local terms energy: -444.207461
where:
bonds (distance) C4'-P energy: -74.542
bonds (distance) P-C4' energy: -94.316
flat angles C4'-P-C4' energy: -97.080
flat angles P-C4'-P energy: -69.014
tors. eta vs tors. theta energy: -109.256
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: 6, replica: 3
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -1306.630975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.630975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.663691 (E_RNA)
where:
Base-Base interactions energy: -881.820
where: short stacking energy: -396.664
Base-Backbone interact. energy: 7.258
local terms energy: -433.101595
where:
bonds (distance) C4'-P energy: -83.491
bonds (distance) P-C4' energy: -74.486
flat angles C4'-P-C4' energy: -97.936
flat angles P-C4'-P energy: -58.090
tors. eta vs tors. theta energy: -119.099
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: 7, replica: 9
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -1228.815917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.815917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.506578 (E_RNA)
where:
Base-Base interactions energy: -832.398
where: short stacking energy: -363.560
Base-Backbone interact. energy: 3.570
local terms energy: -400.678464
where:
bonds (distance) C4'-P energy: -80.707
bonds (distance) P-C4' energy: -76.110
flat angles C4'-P-C4' energy: -90.833
flat angles P-C4'-P energy: -56.655
tors. eta vs tors. theta energy: -96.374
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: 8, replica: 2
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -1190.593628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.593628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.150766 (E_RNA)
where:
Base-Base interactions energy: -817.650
where: short stacking energy: -348.532
Base-Backbone interact. energy: -0.563
local terms energy: -373.937157
where:
bonds (distance) C4'-P energy: -70.629
bonds (distance) P-C4' energy: -83.155
flat angles C4'-P-C4' energy: -83.009
flat angles P-C4'-P energy: -52.189
tors. eta vs tors. theta energy: -84.954
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: 9, replica: 4
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -1090.959710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.959710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.913199 (E_RNA)
where:
Base-Base interactions energy: -713.457
where: short stacking energy: -317.014
Base-Backbone interact. energy: -3.101
local terms energy: -375.355091
where:
bonds (distance) C4'-P energy: -88.370
bonds (distance) P-C4' energy: -78.343
flat angles C4'-P-C4' energy: -89.280
flat angles P-C4'-P energy: -46.741
tors. eta vs tors. theta energy: -72.621
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: 10, replica: 6
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -1078.114357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.114357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.098630 (E_RNA)
where:
Base-Base interactions energy: -714.983
where: short stacking energy: -299.554
Base-Backbone interact. energy: 3.323
local terms energy: -367.439075
where:
bonds (distance) C4'-P energy: -73.639
bonds (distance) P-C4' energy: -80.930
flat angles C4'-P-C4' energy: -81.749
flat angles P-C4'-P energy: -51.481
tors. eta vs tors. theta energy: -79.642
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: 1, replica: 7
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1702.876218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.876218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.643673 (E_RNA)
where:
Base-Base interactions energy: -1158.280
where: short stacking energy: -505.613
Base-Backbone interact. energy: 2.103
local terms energy: -547.466162
where:
bonds (distance) C4'-P energy: -101.256
bonds (distance) P-C4' energy: -104.092
flat angles C4'-P-C4' energy: -105.072
flat angles P-C4'-P energy: -81.734
tors. eta vs tors. theta energy: -155.312
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: 2, replica: 10
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -1630.156927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.156927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.926059 (E_RNA)
where:
Base-Base interactions energy: -1091.475
where: short stacking energy: -487.799
Base-Backbone interact. energy: -0.416
local terms energy: -539.035162
where:
bonds (distance) C4'-P energy: -94.391
bonds (distance) P-C4' energy: -101.358
flat angles C4'-P-C4' energy: -110.720
flat angles P-C4'-P energy: -84.096
tors. eta vs tors. theta energy: -148.470
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: 3, replica: 1
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -1570.456375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.456375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.818764 (E_RNA)
where:
Base-Base interactions energy: -1068.423
where: short stacking energy: -435.330
Base-Backbone interact. energy: -1.380
local terms energy: -502.015237
where:
bonds (distance) C4'-P energy: -95.808
bonds (distance) P-C4' energy: -91.855
flat angles C4'-P-C4' energy: -105.468
flat angles P-C4'-P energy: -72.817
tors. eta vs tors. theta energy: -136.067
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: 4, replica: 8
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -1485.144850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.144850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.985498 (E_RNA)
where:
Base-Base interactions energy: -982.693
where: short stacking energy: -432.573
Base-Backbone interact. energy: -0.466
local terms energy: -503.826764
where:
bonds (distance) C4'-P energy: -91.118
bonds (distance) P-C4' energy: -104.077
flat angles C4'-P-C4' energy: -105.054
flat angles P-C4'-P energy: -72.838
tors. eta vs tors. theta energy: -130.739
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: 5, replica: 3
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -1364.083333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.083333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.264996 (E_RNA)
where:
Base-Base interactions energy: -921.412
where: short stacking energy: -398.835
Base-Backbone interact. energy: -1.805
local terms energy: -442.047558
where:
bonds (distance) C4'-P energy: -73.299
bonds (distance) P-C4' energy: -90.652
flat angles C4'-P-C4' energy: -103.920
flat angles P-C4'-P energy: -61.488
tors. eta vs tors. theta energy: -112.689
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: 6, replica: 5
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -1301.494437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.494437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.210069 (E_RNA)
where:
Base-Base interactions energy: -879.679
where: short stacking energy: -368.447
Base-Backbone interact. energy: -0.062
local terms energy: -423.469087
where:
bonds (distance) C4'-P energy: -77.146
bonds (distance) P-C4' energy: -78.149
flat angles C4'-P-C4' energy: -99.605
flat angles P-C4'-P energy: -57.487
tors. eta vs tors. theta energy: -111.082
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -1285.551951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.551951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.808596 (E_RNA)
where:
Base-Base interactions energy: -834.234
where: short stacking energy: -360.716
Base-Backbone interact. energy: 2.114
local terms energy: -455.688527
where:
bonds (distance) C4'-P energy: -98.186
bonds (distance) P-C4' energy: -83.927
flat angles C4'-P-C4' energy: -102.195
flat angles P-C4'-P energy: -63.376
tors. eta vs tors. theta energy: -108.005
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -1210.568889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.568889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.017284 (E_RNA)
where:
Base-Base interactions energy: -813.821
where: short stacking energy: -357.293
Base-Backbone interact. energy: -2.943
local terms energy: -395.252798
where:
bonds (distance) C4'-P energy: -73.114
bonds (distance) P-C4' energy: -80.841
flat angles C4'-P-C4' energy: -91.373
flat angles P-C4'-P energy: -50.501
tors. eta vs tors. theta energy: -99.423
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: 6
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -1146.711808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.711808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.922922 (E_RNA)
where:
Base-Base interactions energy: -768.333
where: short stacking energy: -336.486
Base-Backbone interact. energy: -1.091
local terms energy: -379.498929
where:
bonds (distance) C4'-P energy: -75.404
bonds (distance) P-C4' energy: -80.610
flat angles C4'-P-C4' energy: -79.956
flat angles P-C4'-P energy: -47.499
tors. eta vs tors. theta energy: -96.031
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: 10, replica: 4
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -1052.540110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.540110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.910478 (E_RNA)
where:
Base-Base interactions energy: -677.320
where: short stacking energy: -301.972
Base-Backbone interact. energy: -0.044
local terms energy: -376.546499
where:
bonds (distance) C4'-P energy: -86.482
bonds (distance) P-C4' energy: -69.198
flat angles C4'-P-C4' energy: -92.836
flat angles P-C4'-P energy: -52.222
tors. eta vs tors. theta energy: -75.808
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1719.405842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1719.405842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1720.739040 (E_RNA)
where:
Base-Base interactions energy: -1169.858
where: short stacking energy: -511.253
Base-Backbone interact. energy: -1.044
local terms energy: -549.836994
where:
bonds (distance) C4'-P energy: -98.138
bonds (distance) P-C4' energy: -90.618
flat angles C4'-P-C4' energy: -118.557
flat angles P-C4'-P energy: -79.824
tors. eta vs tors. theta energy: -162.700
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -1643.019924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1643.019924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.056739 (E_RNA)
where:
Base-Base interactions energy: -1091.172
where: short stacking energy: -503.225
Base-Backbone interact. energy: -0.125
local terms energy: -553.760219
where:
bonds (distance) C4'-P energy: -100.781
bonds (distance) P-C4' energy: -97.090
flat angles C4'-P-C4' energy: -107.389
flat angles P-C4'-P energy: -86.608
tors. eta vs tors. theta energy: -161.892
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -1599.176728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.176728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.890700 (E_RNA)
where:
Base-Base interactions energy: -1100.328
where: short stacking energy: -468.043
Base-Backbone interact. energy: -0.944
local terms energy: -498.618642
where:
bonds (distance) C4'-P energy: -95.274
bonds (distance) P-C4' energy: -84.956
flat angles C4'-P-C4' energy: -103.856
flat angles P-C4'-P energy: -67.492
tors. eta vs tors. theta energy: -147.041
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: 4, replica: 8
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -1468.753995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.753995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.340229 (E_RNA)
where:
Base-Base interactions energy: -982.059
where: short stacking energy: -406.898
Base-Backbone interact. energy: -2.949
local terms energy: -485.332217
where:
bonds (distance) C4'-P energy: -99.206
bonds (distance) P-C4' energy: -92.437
flat angles C4'-P-C4' energy: -106.919
flat angles P-C4'-P energy: -66.844
tors. eta vs tors. theta energy: -119.927
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: 5, replica: 3
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -1356.014812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.014812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.622102 (E_RNA)
where:
Base-Base interactions energy: -936.594
where: short stacking energy: -380.733
Base-Backbone interact. energy: -0.843
local terms energy: -420.185912
where:
bonds (distance) C4'-P energy: -89.008
bonds (distance) P-C4' energy: -85.673
flat angles C4'-P-C4' energy: -86.250
flat angles P-C4'-P energy: -53.377
tors. eta vs tors. theta energy: -105.877
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: 6, replica: 2
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -1290.426884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.426884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.404033 (E_RNA)
where:
Base-Base interactions energy: -872.748
where: short stacking energy: -356.886
Base-Backbone interact. energy: -0.511
local terms energy: -420.144942
where:
bonds (distance) C4'-P energy: -71.640
bonds (distance) P-C4' energy: -81.864
flat angles C4'-P-C4' energy: -102.432
flat angles P-C4'-P energy: -52.331
tors. eta vs tors. theta energy: -111.878
Dist. restrs. and SS energy: 2.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -1231.727656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.727656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.469674 (E_RNA)
where:
Base-Base interactions energy: -826.311
where: short stacking energy: -361.200
Base-Backbone interact. energy: 2.496
local terms energy: -409.654945
where:
bonds (distance) C4'-P energy: -73.280
bonds (distance) P-C4' energy: -75.477
flat angles C4'-P-C4' energy: -100.057
flat angles P-C4'-P energy: -61.866
tors. eta vs tors. theta energy: -98.975
Dist. restrs. and SS energy: 1.742 (S_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: 127
Temperature: 1.250000
Total energy: -1201.812072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.812072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.293974 (E_RNA)
where:
Base-Base interactions energy: -798.293
where: short stacking energy: -360.880
Base-Backbone interact. energy: 0.544
local terms energy: -405.545042
where:
bonds (distance) C4'-P energy: -76.430
bonds (distance) P-C4' energy: -94.562
flat angles C4'-P-C4' energy: -82.362
flat angles P-C4'-P energy: -53.613
tors. eta vs tors. theta energy: -98.580
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: 9, replica: 6
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -1131.956033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.956033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.357888 (E_RNA)
where:
Base-Base interactions energy: -739.160
where: short stacking energy: -319.169
Base-Backbone interact. energy: 5.331
local terms energy: -399.528839
where:
bonds (distance) C4'-P energy: -92.273
bonds (distance) P-C4' energy: -91.545
flat angles C4'-P-C4' energy: -77.216
flat angles P-C4'-P energy: -53.675
tors. eta vs tors. theta energy: -84.821
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: 10, replica: 4
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -942.286622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.286622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.852639 (E_RNA)
where:
Base-Base interactions energy: -638.419
where: short stacking energy: -266.911
Base-Backbone interact. energy: -1.474
local terms energy: -303.959503
where:
bonds (distance) C4'-P energy: -67.178
bonds (distance) P-C4' energy: -73.610
flat angles C4'-P-C4' energy: -69.597
flat angles P-C4'-P energy: -47.546
tors. eta vs tors. theta energy: -46.029
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: 1, replica: 7
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1724.772715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1724.772715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1725.539723 (E_RNA)
where:
Base-Base interactions energy: -1184.255
where: short stacking energy: -522.485
Base-Backbone interact. energy: -1.329
local terms energy: -539.955730
where:
bonds (distance) C4'-P energy: -95.691
bonds (distance) P-C4' energy: -103.193
flat angles C4'-P-C4' energy: -102.397
flat angles P-C4'-P energy: -78.676
tors. eta vs tors. theta energy: -159.998
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: 2, replica: 10
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -1670.179925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.179925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.327865 (E_RNA)
where:
Base-Base interactions energy: -1112.322
where: short stacking energy: -506.345
Base-Backbone interact. energy: -0.573
local terms energy: -558.432378
where:
bonds (distance) C4'-P energy: -93.745
bonds (distance) P-C4' energy: -103.611
flat angles C4'-P-C4' energy: -115.074
flat angles P-C4'-P energy: -85.993
tors. eta vs tors. theta energy: -160.010
Dist. restrs. and SS energy: 1.148 (S_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: 128
Temperature: 1.000000
Total energy: -1580.528664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.528664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.805431 (E_RNA)
where:
Base-Base interactions energy: -1084.514
where: short stacking energy: -458.102
Base-Backbone interact. energy: -1.240
local terms energy: -496.051640
where:
bonds (distance) C4'-P energy: -96.842
bonds (distance) P-C4' energy: -91.701
flat angles C4'-P-C4' energy: -105.818
flat angles P-C4'-P energy: -68.994
tors. eta vs tors. theta energy: -132.698
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: 8
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -1438.316722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.316722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1439.040107 (E_RNA)
where:
Base-Base interactions energy: -963.205
where: short stacking energy: -442.565
Base-Backbone interact. energy: -1.140
local terms energy: -474.694630
where:
bonds (distance) C4'-P energy: -88.784
bonds (distance) P-C4' energy: -85.395
flat angles C4'-P-C4' energy: -103.582
flat angles P-C4'-P energy: -67.835
tors. eta vs tors. theta energy: -129.100
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: 5, replica: 3
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -1383.286345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.286345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.162591 (E_RNA)
where:
Base-Base interactions energy: -932.635
where: short stacking energy: -410.932
Base-Backbone interact. energy: -1.973
local terms energy: -450.554287
where:
bonds (distance) C4'-P energy: -82.651
bonds (distance) P-C4' energy: -94.086
flat angles C4'-P-C4' energy: -95.918
flat angles P-C4'-P energy: -53.212
tors. eta vs tors. theta energy: -124.687
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: 2
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -1310.913576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.913576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.951277 (E_RNA)
where:
Base-Base interactions energy: -880.984
where: short stacking energy: -390.713
Base-Backbone interact. energy: -0.464
local terms energy: -431.503290
where:
bonds (distance) C4'-P energy: -77.223
bonds (distance) P-C4' energy: -87.443
flat angles C4'-P-C4' energy: -98.999
flat angles P-C4'-P energy: -59.133
tors. eta vs tors. theta energy: -108.705
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: 7, replica: 5
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -1259.925923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.925923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.614358 (E_RNA)
where:
Base-Base interactions energy: -828.155
where: short stacking energy: -367.788
Base-Backbone interact. energy: -0.391
local terms energy: -433.068665
where:
bonds (distance) C4'-P energy: -80.783
bonds (distance) P-C4' energy: -90.510
flat angles C4'-P-C4' energy: -100.632
flat angles P-C4'-P energy: -57.891
tors. eta vs tors. theta energy: -103.253
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: 8, replica: 9
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -1217.957125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.957125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.456947 (E_RNA)
where:
Base-Base interactions energy: -829.538
where: short stacking energy: -353.152
Base-Backbone interact. energy: -0.215
local terms energy: -388.703791
where:
bonds (distance) C4'-P energy: -65.529
bonds (distance) P-C4' energy: -87.343
flat angles C4'-P-C4' energy: -80.568
flat angles P-C4'-P energy: -62.692
tors. eta vs tors. theta energy: -92.571
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: 9, replica: 6
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -1078.972678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.972678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.185646 (E_RNA)
where:
Base-Base interactions energy: -705.019
where: short stacking energy: -295.947
Base-Backbone interact. energy: 1.260
local terms energy: -376.426924
where:
bonds (distance) C4'-P energy: -87.984
bonds (distance) P-C4' energy: -72.330
flat angles C4'-P-C4' energy: -87.945
flat angles P-C4'-P energy: -55.760
tors. eta vs tors. theta energy: -72.408
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: 10, replica: 4
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -974.086444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.086444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.513499 (E_RNA)
where:
Base-Base interactions energy: -619.284
where: short stacking energy: -254.592
Base-Backbone interact. energy: -0.283
local terms energy: -355.946938
where:
bonds (distance) C4'-P energy: -76.698
bonds (distance) P-C4' energy: -88.773
flat angles C4'-P-C4' energy: -74.289
flat angles P-C4'-P energy: -54.029
tors. eta vs tors. theta energy: -62.159
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -1690.389080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.389080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.850964 (E_RNA)
where:
Base-Base interactions energy: -1131.286
where: short stacking energy: -504.909
Base-Backbone interact. energy: 0.277
local terms energy: -560.842272
where:
bonds (distance) C4'-P energy: -92.510
bonds (distance) P-C4' energy: -111.012
flat angles C4'-P-C4' energy: -119.728
flat angles P-C4'-P energy: -80.948
tors. eta vs tors. theta energy: -156.644
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: 10
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -1631.141952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1631.141952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.239919 (E_RNA)
where:
Base-Base interactions energy: -1095.749
where: short stacking energy: -479.340
Base-Backbone interact. energy: -2.468
local terms energy: -534.022944
where:
bonds (distance) C4'-P energy: -98.760
bonds (distance) P-C4' energy: -91.188
flat angles C4'-P-C4' energy: -110.288
flat angles P-C4'-P energy: -80.550
tors. eta vs tors. theta energy: -153.237
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: 1
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -1591.330116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.330116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.958248 (E_RNA)
where:
Base-Base interactions energy: -1083.561
where: short stacking energy: -471.068
Base-Backbone interact. energy: -1.907
local terms energy: -507.489900
where:
bonds (distance) C4'-P energy: -91.292
bonds (distance) P-C4' energy: -100.867
flat angles C4'-P-C4' energy: -106.288
flat angles P-C4'-P energy: -65.502
tors. eta vs tors. theta energy: -143.541
Dist. restrs. and SS energy: 1.628 (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: 8
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -1440.089192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.089192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.917284 (E_RNA)
where:
Base-Base interactions energy: -966.221
where: short stacking energy: -429.540
Base-Backbone interact. energy: -3.055
local terms energy: -471.641217
where:
bonds (distance) C4'-P energy: -86.260
bonds (distance) P-C4' energy: -88.537
flat angles C4'-P-C4' energy: -106.120
flat angles P-C4'-P energy: -62.070
tors. eta vs tors. theta energy: -128.654
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -1410.957854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.957854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.799147 (E_RNA)
where:
Base-Base interactions energy: -962.121
where: short stacking energy: -400.566
Base-Backbone interact. energy: 4.099
local terms energy: -454.776489
where:
bonds (distance) C4'-P energy: -89.016
bonds (distance) P-C4' energy: -77.211
flat angles C4'-P-C4' energy: -105.915
flat angles P-C4'-P energy: -58.550
tors. eta vs tors. theta energy: -124.083
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: 2
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -1294.771723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.771723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.570078 (E_RNA)
where:
Base-Base interactions energy: -877.417
where: short stacking energy: -382.359
Base-Backbone interact. energy: 1.184
local terms energy: -420.337487
where:
bonds (distance) C4'-P energy: -74.238
bonds (distance) P-C4' energy: -91.492
flat angles C4'-P-C4' energy: -91.916
flat angles P-C4'-P energy: -48.610
tors. eta vs tors. theta energy: -114.082
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: 7, replica: 5
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -1232.708246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.708246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.277850 (E_RNA)
where:
Base-Base interactions energy: -799.761
where: short stacking energy: -336.557
Base-Backbone interact. energy: -0.984
local terms energy: -433.533123
where:
bonds (distance) C4'-P energy: -91.721
bonds (distance) P-C4' energy: -93.661
flat angles C4'-P-C4' energy: -99.867
flat angles P-C4'-P energy: -50.004
tors. eta vs tors. theta energy: -98.281
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: 8, replica: 9
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -1191.748063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.748063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.077066 (E_RNA)
where:
Base-Base interactions energy: -804.175
where: short stacking energy: -351.413
Base-Backbone interact. energy: -0.793
local terms energy: -388.109392
where:
bonds (distance) C4'-P energy: -72.841
bonds (distance) P-C4' energy: -75.155
flat angles C4'-P-C4' energy: -94.211
flat angles P-C4'-P energy: -48.928
tors. eta vs tors. theta energy: -96.974
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: 9, replica: 6
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -1047.990677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.990677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.869735 (E_RNA)
where:
Base-Base interactions energy: -691.191
where: short stacking energy: -305.201
Base-Backbone interact. energy: 0.955
local terms energy: -363.633580
where:
bonds (distance) C4'-P energy: -85.449
bonds (distance) P-C4' energy: -71.562
flat angles C4'-P-C4' energy: -91.280
flat angles P-C4'-P energy: -44.156
tors. eta vs tors. theta energy: -71.186
Dist. restrs. and SS energy: 5.879 (S_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: 129
Temperature: 1.350000
Total energy: -1011.890887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.890887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.499341 (E_RNA)
where:
Base-Base interactions energy: -671.003
where: short stacking energy: -276.375
Base-Backbone interact. energy: 1.676
local terms energy: -345.172186
where:
bonds (distance) C4'-P energy: -63.055
bonds (distance) P-C4' energy: -83.894
flat angles C4'-P-C4' energy: -92.866
flat angles P-C4'-P energy: -39.375
tors. eta vs tors. theta energy: -65.982
Dist. restrs. and SS energy: 2.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -1684.130285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.130285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.551489 (E_RNA)
where:
Base-Base interactions energy: -1134.611
where: short stacking energy: -511.688
Base-Backbone interact. energy: -0.480
local terms energy: -550.460940
where:
bonds (distance) C4'-P energy: -96.573
bonds (distance) P-C4' energy: -107.455
flat angles C4'-P-C4' energy: -105.864
flat angles P-C4'-P energy: -79.962
tors. eta vs tors. theta energy: -160.607
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: 2, replica: 10
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -1592.977432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.977432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.553651 (E_RNA)
where:
Base-Base interactions energy: -1085.376
where: short stacking energy: -465.214
Base-Backbone interact. energy: -1.891
local terms energy: -507.287146
where:
bonds (distance) C4'-P energy: -79.514
bonds (distance) P-C4' energy: -92.161
flat angles C4'-P-C4' energy: -113.924
flat angles P-C4'-P energy: -74.384
tors. eta vs tors. theta energy: -147.304
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: 3, replica: 1
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -1606.906261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1606.906261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.615908 (E_RNA)
where:
Base-Base interactions energy: -1106.488
where: short stacking energy: -475.398
Base-Backbone interact. energy: -0.814
local terms energy: -500.313916
where:
bonds (distance) C4'-P energy: -80.392
bonds (distance) P-C4' energy: -93.299
flat angles C4'-P-C4' energy: -104.531
flat angles P-C4'-P energy: -66.196
tors. eta vs tors. theta energy: -155.896
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -1404.039865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.039865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.868924 (E_RNA)
where:
Base-Base interactions energy: -935.981
where: short stacking energy: -422.160
Base-Backbone interact. energy: -1.504
local terms energy: -468.383849
where:
bonds (distance) C4'-P energy: -87.794
bonds (distance) P-C4' energy: -84.041
flat angles C4'-P-C4' energy: -107.932
flat angles P-C4'-P energy: -59.110
tors. eta vs tors. theta energy: -129.508
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: 5, replica: 3
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -1412.161233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.161233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.737025 (E_RNA)
where:
Base-Base interactions energy: -941.665
where: short stacking energy: -421.708
Base-Backbone interact. energy: -2.997
local terms energy: -469.074340
where:
bonds (distance) C4'-P energy: -92.660
bonds (distance) P-C4' energy: -92.232
flat angles C4'-P-C4' energy: -93.154
flat angles P-C4'-P energy: -66.878
tors. eta vs tors. theta energy: -124.150
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: 6, replica: 2
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -1315.052650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.052650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.673949 (E_RNA)
where:
Base-Base interactions energy: -888.175
where: short stacking energy: -388.800
Base-Backbone interact. energy: -0.987
local terms energy: -426.511982
where:
bonds (distance) C4'-P energy: -86.413
bonds (distance) P-C4' energy: -84.906
flat angles C4'-P-C4' energy: -95.684
flat angles P-C4'-P energy: -53.327
tors. eta vs tors. theta energy: -106.182
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -1288.291929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.291929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.583472 (E_RNA)
where:
Base-Base interactions energy: -860.456
where: short stacking energy: -368.867
Base-Backbone interact. energy: -0.333
local terms energy: -428.794397
where:
bonds (distance) C4'-P energy: -79.424
bonds (distance) P-C4' energy: -86.365
flat angles C4'-P-C4' energy: -90.478
flat angles P-C4'-P energy: -62.549
tors. eta vs tors. theta energy: -109.978
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: 8, replica: 9
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -1154.063564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.063564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.370066 (E_RNA)
where:
Base-Base interactions energy: -761.192
where: short stacking energy: -330.733
Base-Backbone interact. energy: -1.880
local terms energy: -392.298190
where:
bonds (distance) C4'-P energy: -62.971
bonds (distance) P-C4' energy: -91.370
flat angles C4'-P-C4' energy: -93.993
flat angles P-C4'-P energy: -57.407
tors. eta vs tors. theta energy: -86.556
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: 9, replica: 4
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -1058.341451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.341451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.513649 (E_RNA)
where:
Base-Base interactions energy: -666.683
where: short stacking energy: -297.088
Base-Backbone interact. energy: 1.129
local terms energy: -394.960093
where:
bonds (distance) C4'-P energy: -83.229
bonds (distance) P-C4' energy: -86.919
flat angles C4'-P-C4' energy: -90.624
flat angles P-C4'-P energy: -54.177
tors. eta vs tors. theta energy: -80.012
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: 10, replica: 6
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -1028.397707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.397707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.513896 (E_RNA)
where:
Base-Base interactions energy: -664.606
where: short stacking energy: -304.076
Base-Backbone interact. energy: -0.376
local terms energy: -364.531439
where:
bonds (distance) C4'-P energy: -83.738
bonds (distance) P-C4' energy: -77.161
flat angles C4'-P-C4' energy: -74.766
flat angles P-C4'-P energy: -59.913
tors. eta vs tors. theta energy: -68.954
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: 1, replica: 7
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -1681.024662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.024662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.482275 (E_RNA)
where:
Base-Base interactions energy: -1154.392
where: short stacking energy: -520.604
Base-Backbone interact. energy: -0.588
local terms energy: -526.502925
where:
bonds (distance) C4'-P energy: -83.446
bonds (distance) P-C4' energy: -108.828
flat angles C4'-P-C4' energy: -105.255
flat angles P-C4'-P energy: -67.402
tors. eta vs tors. theta energy: -161.572
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -1639.241193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.241193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.125811 (E_RNA)
where:
Base-Base interactions energy: -1117.830
where: short stacking energy: -481.240
Base-Backbone interact. energy: -1.270
local terms energy: -521.025880
where:
bonds (distance) C4'-P energy: -98.748
bonds (distance) P-C4' energy: -88.579
flat angles C4'-P-C4' energy: -108.346
flat angles P-C4'-P energy: -80.027
tors. eta vs tors. theta energy: -145.326
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -1574.430235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1574.430235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1575.581047 (E_RNA)
where:
Base-Base interactions energy: -1075.570
where: short stacking energy: -471.067
Base-Backbone interact. energy: 0.390
local terms energy: -500.400922
where:
bonds (distance) C4'-P energy: -82.821
bonds (distance) P-C4' energy: -96.632
flat angles C4'-P-C4' energy: -103.568
flat angles P-C4'-P energy: -73.589
tors. eta vs tors. theta energy: -143.791
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: 4, replica: 8
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -1410.948916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.948916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.079203 (E_RNA)
where:
Base-Base interactions energy: -929.454
where: short stacking energy: -403.901
Base-Backbone interact. energy: -2.305
local terms energy: -480.319885
where:
bonds (distance) C4'-P energy: -87.720
bonds (distance) P-C4' energy: -95.694
flat angles C4'-P-C4' energy: -103.506
flat angles P-C4'-P energy: -78.504
tors. eta vs tors. theta energy: -114.896
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: 5, replica: 3
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -1396.576582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1396.576582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.444346 (E_RNA)
where:
Base-Base interactions energy: -943.373
where: short stacking energy: -401.856
Base-Backbone interact. energy: -3.674
local terms energy: -451.397189
where:
bonds (distance) C4'-P energy: -75.971
bonds (distance) P-C4' energy: -95.860
flat angles C4'-P-C4' energy: -100.852
flat angles P-C4'-P energy: -68.515
tors. eta vs tors. theta energy: -110.200
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: 6, replica: 2
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -1342.595538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.595538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.378514 (E_RNA)
where:
Base-Base interactions energy: -906.930
where: short stacking energy: -391.271
Base-Backbone interact. energy: 0.918
local terms energy: -437.366908
where:
bonds (distance) C4'-P energy: -81.682
bonds (distance) P-C4' energy: -87.704
flat angles C4'-P-C4' energy: -104.190
flat angles P-C4'-P energy: -55.086
tors. eta vs tors. theta energy: -108.706
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -1275.004519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.004519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.408250 (E_RNA)
where:
Base-Base interactions energy: -845.282
where: short stacking energy: -341.920
Base-Backbone interact. energy: -1.479
local terms energy: -430.646909
where:
bonds (distance) C4'-P energy: -84.998
bonds (distance) P-C4' energy: -94.296
flat angles C4'-P-C4' energy: -90.334
flat angles P-C4'-P energy: -65.220
tors. eta vs tors. theta energy: -95.798
Dist. restrs. and SS energy: 2.404 (S_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: 131
Temperature: 1.250000
Total energy: -1127.037760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.037760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.524842 (E_RNA)
where:
Base-Base interactions energy: -746.200
where: short stacking energy: -315.590
Base-Backbone interact. energy: -0.360
local terms energy: -381.965120
where:
bonds (distance) C4'-P energy: -79.985
bonds (distance) P-C4' energy: -83.896
flat angles C4'-P-C4' energy: -90.188
flat angles P-C4'-P energy: -51.455
tors. eta vs tors. theta energy: -76.441
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: 9, replica: 4
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -1090.949564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.949564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.480313 (E_RNA)
where:
Base-Base interactions energy: -704.461
where: short stacking energy: -307.381
Base-Backbone interact. energy: -1.169
local terms energy: -387.849608
where:
bonds (distance) C4'-P energy: -74.411
bonds (distance) P-C4' energy: -76.760
flat angles C4'-P-C4' energy: -92.805
flat angles P-C4'-P energy: -61.461
tors. eta vs tors. theta energy: -82.412
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: 131
Temperature: 1.350000
Total energy: -1042.405055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.405055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.636698 (E_RNA)
where:
Base-Base interactions energy: -684.342
where: short stacking energy: -295.301
Base-Backbone interact. energy: -0.428
local terms energy: -358.866717
where:
bonds (distance) C4'-P energy: -79.927
bonds (distance) P-C4' energy: -69.246
flat angles C4'-P-C4' energy: -72.915
flat angles P-C4'-P energy: -59.587
tors. eta vs tors. theta energy: -77.191
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: 1, replica: 7
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -1706.533341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.533341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.396590 (E_RNA)
where:
Base-Base interactions energy: -1163.899
where: short stacking energy: -513.394
Base-Backbone interact. energy: -0.171
local terms energy: -543.326817
where:
bonds (distance) C4'-P energy: -99.878
bonds (distance) P-C4' energy: -102.069
flat angles C4'-P-C4' energy: -106.439
flat angles P-C4'-P energy: -79.731
tors. eta vs tors. theta energy: -155.211
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: 1
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -1634.122322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.122322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.320492 (E_RNA)
where:
Base-Base interactions energy: -1134.878
where: short stacking energy: -485.773
Base-Backbone interact. energy: -1.230
local terms energy: -499.213004
where:
bonds (distance) C4'-P energy: -82.296
bonds (distance) P-C4' energy: -96.891
flat angles C4'-P-C4' energy: -99.151
flat angles P-C4'-P energy: -73.619
tors. eta vs tors. theta energy: -147.256
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: 3, replica: 10
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -1620.506536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.506536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.374143 (E_RNA)
where:
Base-Base interactions energy: -1093.320
where: short stacking energy: -486.917
Base-Backbone interact. energy: -1.487
local terms energy: -526.567613
where:
bonds (distance) C4'-P energy: -88.990
bonds (distance) P-C4' energy: -85.175
flat angles C4'-P-C4' energy: -110.026
flat angles P-C4'-P energy: -86.048
tors. eta vs tors. theta energy: -156.328
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: 8
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -1443.287558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1443.287558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.911318 (E_RNA)
where:
Base-Base interactions energy: -971.026
where: short stacking energy: -427.389
Base-Backbone interact. energy: 0.379
local terms energy: -474.264270
where:
bonds (distance) C4'-P energy: -80.795
bonds (distance) P-C4' energy: -91.944
flat angles C4'-P-C4' energy: -104.208
flat angles P-C4'-P energy: -71.755
tors. eta vs tors. theta energy: -125.562
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: 5, replica: 2
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -1325.572006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.572006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.138309 (E_RNA)
where:
Base-Base interactions energy: -864.420
where: short stacking energy: -352.185
Base-Backbone interact. energy: 1.578
local terms energy: -463.296126
where:
bonds (distance) C4'-P energy: -91.785
bonds (distance) P-C4' energy: -96.496
flat angles C4'-P-C4' energy: -100.891
flat angles P-C4'-P energy: -70.365
tors. eta vs tors. theta energy: -103.759
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: 3
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -1348.991170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.991170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.646234 (E_RNA)
where:
Base-Base interactions energy: -906.451
where: short stacking energy: -403.846
Base-Backbone interact. energy: -2.644
local terms energy: -440.551777
where:
bonds (distance) C4'-P energy: -83.918
bonds (distance) P-C4' energy: -97.537
flat angles C4'-P-C4' energy: -96.591
flat angles P-C4'-P energy: -50.419
tors. eta vs tors. theta energy: -112.087
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: 7, replica: 9
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -1275.104689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.104689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.135811 (E_RNA)
where:
Base-Base interactions energy: -849.405
where: short stacking energy: -379.205
Base-Backbone interact. energy: -1.375
local terms energy: -426.356216
where:
bonds (distance) C4'-P energy: -73.203
bonds (distance) P-C4' energy: -87.000
flat angles C4'-P-C4' energy: -96.989
flat angles P-C4'-P energy: -50.651
tors. eta vs tors. theta energy: -118.513
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: 8, replica: 5
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -1193.757502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.757502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.341907 (E_RNA)
where:
Base-Base interactions energy: -827.646
where: short stacking energy: -348.184
Base-Backbone interact. energy: -0.534
local terms energy: -366.161405
where:
bonds (distance) C4'-P energy: -74.681
bonds (distance) P-C4' energy: -87.245
flat angles C4'-P-C4' energy: -85.406
flat angles P-C4'-P energy: -30.598
tors. eta vs tors. theta energy: -88.232
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: 6
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -1093.701691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.701691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.028497 (E_RNA)
where:
Base-Base interactions energy: -740.933
where: short stacking energy: -336.548
Base-Backbone interact. energy: -1.403
local terms energy: -352.692065
where:
bonds (distance) C4'-P energy: -87.175
bonds (distance) P-C4' energy: -83.524
flat angles C4'-P-C4' energy: -74.156
flat angles P-C4'-P energy: -31.986
tors. eta vs tors. theta energy: -75.851
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: 10, replica: 4
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -1071.072461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.072461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.915253 (E_RNA)
where:
Base-Base interactions energy: -691.307
where: short stacking energy: -298.239
Base-Backbone interact. energy: -1.354
local terms energy: -379.254646
where:
bonds (distance) C4'-P energy: -76.910
bonds (distance) P-C4' energy: -86.610
flat angles C4'-P-C4' energy: -81.242
flat angles P-C4'-P energy: -57.796
tors. eta vs tors. theta energy: -76.697
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: 1, replica: 7
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -1694.659715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1694.659715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1695.215464 (E_RNA)
where:
Base-Base interactions energy: -1154.881
where: short stacking energy: -499.502
Base-Backbone interact. energy: 0.025
local terms energy: -540.359969
where:
bonds (distance) C4'-P energy: -100.664
bonds (distance) P-C4' energy: -91.377
flat angles C4'-P-C4' energy: -108.162
flat angles P-C4'-P energy: -80.743
tors. eta vs tors. theta energy: -159.413
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: 1
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -1647.307635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.307635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.003036 (E_RNA)
where:
Base-Base interactions energy: -1106.986
where: short stacking energy: -482.417
Base-Backbone interact. energy: -0.777
local terms energy: -541.240551
where:
bonds (distance) C4'-P energy: -92.379
bonds (distance) P-C4' energy: -106.243
flat angles C4'-P-C4' energy: -112.430
flat angles P-C4'-P energy: -84.880
tors. eta vs tors. theta energy: -145.309
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: 3, replica: 10
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -1599.342903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.342903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.049084 (E_RNA)
where:
Base-Base interactions energy: -1054.319
where: short stacking energy: -488.686
Base-Backbone interact. energy: -0.570
local terms energy: -545.160201
where:
bonds (distance) C4'-P energy: -102.051
bonds (distance) P-C4' energy: -101.775
flat angles C4'-P-C4' energy: -112.501
flat angles P-C4'-P energy: -72.620
tors. eta vs tors. theta energy: -156.212
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -1379.621940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.621940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.682217 (E_RNA)
where:
Base-Base interactions energy: -924.733
where: short stacking energy: -382.485
Base-Backbone interact. energy: -3.389
local terms energy: -452.559874
where:
bonds (distance) C4'-P energy: -86.116
bonds (distance) P-C4' energy: -85.672
flat angles C4'-P-C4' energy: -97.680
flat angles P-C4'-P energy: -69.183
tors. eta vs tors. theta energy: -113.908
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: 2
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -1381.188529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.188529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.195425 (E_RNA)
where:
Base-Base interactions energy: -930.344
where: short stacking energy: -386.643
Base-Backbone interact. energy: -1.731
local terms energy: -450.120896
where:
bonds (distance) C4'-P energy: -77.639
bonds (distance) P-C4' energy: -85.640
flat angles C4'-P-C4' energy: -97.349
flat angles P-C4'-P energy: -72.240
tors. eta vs tors. theta energy: -117.253
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: 6, replica: 9
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -1249.305608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.305608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.956352 (E_RNA)
where:
Base-Base interactions energy: -824.980
where: short stacking energy: -362.376
Base-Backbone interact. energy: -1.921
local terms energy: -423.055245
where:
bonds (distance) C4'-P energy: -81.828
bonds (distance) P-C4' energy: -86.928
flat angles C4'-P-C4' energy: -93.892
flat angles P-C4'-P energy: -66.423
tors. eta vs tors. theta energy: -93.985
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: 3
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -1262.673139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.673139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.241287 (E_RNA)
where:
Base-Base interactions energy: -825.744
where: short stacking energy: -356.439
Base-Backbone interact. energy: -0.717
local terms energy: -438.780313
where:
bonds (distance) C4'-P energy: -91.975
bonds (distance) P-C4' energy: -92.225
flat angles C4'-P-C4' energy: -86.687
flat angles P-C4'-P energy: -60.260
tors. eta vs tors. theta energy: -107.633
Dist. restrs. and SS energy: 2.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -1111.523754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.523754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.254441 (E_RNA)
where:
Base-Base interactions energy: -725.740
where: short stacking energy: -308.696
Base-Backbone interact. energy: 3.573
local terms energy: -390.087322
where:
bonds (distance) C4'-P energy: -82.665
bonds (distance) P-C4' energy: -73.616
flat angles C4'-P-C4' energy: -88.555
flat angles P-C4'-P energy: -56.532
tors. eta vs tors. theta energy: -88.719
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -1134.203084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.203084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.799050 (E_RNA)
where:
Base-Base interactions energy: -769.414
where: short stacking energy: -322.413
Base-Backbone interact. energy: 2.522
local terms energy: -368.906632
where:
bonds (distance) C4'-P energy: -89.360
bonds (distance) P-C4' energy: -73.793
flat angles C4'-P-C4' energy: -64.792
flat angles P-C4'-P energy: -58.349
tors. eta vs tors. theta energy: -82.614
Dist. restrs. and SS energy: 1.596 (S_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: 133
Temperature: 1.350000
Total energy: -1048.138510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.138510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.611219 (E_RNA)
where:
Base-Base interactions energy: -699.049
where: short stacking energy: -295.719
Base-Backbone interact. energy: -1.031
local terms energy: -350.531330
where:
bonds (distance) C4'-P energy: -73.046
bonds (distance) P-C4' energy: -70.164
flat angles C4'-P-C4' energy: -90.489
flat angles P-C4'-P energy: -43.918
tors. eta vs tors. theta energy: -72.914
Dist. restrs. and SS energy: 2.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1698.016496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.016496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.524192 (E_RNA)
where:
Base-Base interactions energy: -1140.084
where: short stacking energy: -514.917
Base-Backbone interact. energy: -1.984
local terms energy: -557.456019
where:
bonds (distance) C4'-P energy: -95.495
bonds (distance) P-C4' energy: -102.855
flat angles C4'-P-C4' energy: -113.143
flat angles P-C4'-P energy: -82.318
tors. eta vs tors. theta energy: -163.644
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: 1
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -1642.477971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.477971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1644.016510 (E_RNA)
where:
Base-Base interactions energy: -1121.015
where: short stacking energy: -483.514
Base-Backbone interact. energy: -1.568
local terms energy: -521.433182
where:
bonds (distance) C4'-P energy: -90.739
bonds (distance) P-C4' energy: -104.623
flat angles C4'-P-C4' energy: -106.862
flat angles P-C4'-P energy: -70.955
tors. eta vs tors. theta energy: -148.255
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: 3, replica: 10
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -1561.134734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.134734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.467010 (E_RNA)
where:
Base-Base interactions energy: -1059.437
where: short stacking energy: -471.168
Base-Backbone interact. energy: -0.553
local terms energy: -502.477006
where:
bonds (distance) C4'-P energy: -86.216
bonds (distance) P-C4' energy: -94.779
flat angles C4'-P-C4' energy: -102.202
flat angles P-C4'-P energy: -73.605
tors. eta vs tors. theta energy: -145.675
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: 4, replica: 8
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -1413.987071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.987071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1415.462308 (E_RNA)
where:
Base-Base interactions energy: -947.378
where: short stacking energy: -441.987
Base-Backbone interact. energy: -4.049
local terms energy: -464.035493
where:
bonds (distance) C4'-P energy: -83.334
bonds (distance) P-C4' energy: -73.090
flat angles C4'-P-C4' energy: -105.496
flat angles P-C4'-P energy: -74.029
tors. eta vs tors. theta energy: -128.087
Dist. restrs. and SS energy: 1.475 (S_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: 134
Temperature: 1.100000
Total energy: -1397.512859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.512859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.909952 (E_RNA)
where:
Base-Base interactions energy: -951.621
where: short stacking energy: -423.402
Base-Backbone interact. energy: -0.447
local terms energy: -446.842752
where:
bonds (distance) C4'-P energy: -86.441
bonds (distance) P-C4' energy: -77.848
flat angles C4'-P-C4' energy: -94.108
flat angles P-C4'-P energy: -58.243
tors. eta vs tors. theta energy: -130.203
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: 9
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -1243.277928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.277928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.790353 (E_RNA)
where:
Base-Base interactions energy: -819.852
where: short stacking energy: -355.395
Base-Backbone interact. energy: -0.394
local terms energy: -424.544695
where:
bonds (distance) C4'-P energy: -94.830
bonds (distance) P-C4' energy: -85.507
flat angles C4'-P-C4' energy: -96.697
flat angles P-C4'-P energy: -51.418
tors. eta vs tors. theta energy: -96.092
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: 7, replica: 3
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -1241.753089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.753089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.572565 (E_RNA)
where:
Base-Base interactions energy: -822.920
where: short stacking energy: -347.907
Base-Backbone interact. energy: 0.610
local terms energy: -420.262148
where:
bonds (distance) C4'-P energy: -77.366
bonds (distance) P-C4' energy: -84.611
flat angles C4'-P-C4' energy: -99.072
flat angles P-C4'-P energy: -61.011
tors. eta vs tors. theta energy: -98.202
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: 8, replica: 6
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -1138.193397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.193397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.637896 (E_RNA)
where:
Base-Base interactions energy: -703.253
where: short stacking energy: -299.757
Base-Backbone interact. energy: 3.578
local terms energy: -439.962638
where:
bonds (distance) C4'-P energy: -92.668
bonds (distance) P-C4' energy: -89.350
flat angles C4'-P-C4' energy: -100.526
flat angles P-C4'-P energy: -71.645
tors. eta vs tors. theta energy: -85.773
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: 5
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -1129.322941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.322941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.446379 (E_RNA)
where:
Base-Base interactions energy: -753.056
where: short stacking energy: -317.726
Base-Backbone interact. energy: -0.695
local terms energy: -376.695448
where:
bonds (distance) C4'-P energy: -83.598
bonds (distance) P-C4' energy: -87.684
flat angles C4'-P-C4' energy: -75.143
flat angles P-C4'-P energy: -46.243
tors. eta vs tors. theta energy: -84.028
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: 4
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -1046.775969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.775969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.739018 (E_RNA)
where:
Base-Base interactions energy: -715.529
where: short stacking energy: -291.848
Base-Backbone interact. energy: 1.179
local terms energy: -333.388696
where:
bonds (distance) C4'-P energy: -73.420
bonds (distance) P-C4' energy: -61.651
flat angles C4'-P-C4' energy: -79.261
flat angles P-C4'-P energy: -48.398
tors. eta vs tors. theta energy: -70.659
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: 7
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1703.919628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.919628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1705.388426 (E_RNA)
where:
Base-Base interactions energy: -1161.921
where: short stacking energy: -520.337
Base-Backbone interact. energy: -2.229
local terms energy: -541.237889
where:
bonds (distance) C4'-P energy: -93.605
bonds (distance) P-C4' energy: -100.434
flat angles C4'-P-C4' energy: -106.740
flat angles P-C4'-P energy: -81.405
tors. eta vs tors. theta energy: -159.055
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: 2, replica: 1
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -1635.018189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.018189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.866730 (E_RNA)
where:
Base-Base interactions energy: -1118.417
where: short stacking energy: -484.541
Base-Backbone interact. energy: -2.190
local terms energy: -515.260186
where:
bonds (distance) C4'-P energy: -84.294
bonds (distance) P-C4' energy: -103.407
flat angles C4'-P-C4' energy: -105.493
flat angles P-C4'-P energy: -74.818
tors. eta vs tors. theta energy: -147.248
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -1538.724150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.724150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.087267 (E_RNA)
where:
Base-Base interactions energy: -1048.939
where: short stacking energy: -437.204
Base-Backbone interact. energy: -1.219
local terms energy: -490.929549
where:
bonds (distance) C4'-P energy: -84.384
bonds (distance) P-C4' energy: -88.585
flat angles C4'-P-C4' energy: -109.450
flat angles P-C4'-P energy: -75.064
tors. eta vs tors. theta energy: -133.446
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: 4, replica: 2
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -1423.687856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1423.687856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1426.137823 (E_RNA)
where:
Base-Base interactions energy: -954.021
where: short stacking energy: -433.353
Base-Backbone interact. energy: -1.224
local terms energy: -470.893434
where:
bonds (distance) C4'-P energy: -87.888
bonds (distance) P-C4' energy: -88.698
flat angles C4'-P-C4' energy: -97.338
flat angles P-C4'-P energy: -65.234
tors. eta vs tors. theta energy: -131.736
Dist. restrs. and SS energy: 2.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -1321.976421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.976421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.761396 (E_RNA)
where:
Base-Base interactions energy: -874.382
where: short stacking energy: -397.587
Base-Backbone interact. energy: -2.377
local terms energy: -446.003162
where:
bonds (distance) C4'-P energy: -92.587
bonds (distance) P-C4' energy: -85.251
flat angles C4'-P-C4' energy: -101.085
flat angles P-C4'-P energy: -56.561
tors. eta vs tors. theta energy: -110.518
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -1325.388758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.388758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.318915 (E_RNA)
where:
Base-Base interactions energy: -894.310
where: short stacking energy: -374.186
Base-Backbone interact. energy: -1.221
local terms energy: -430.788020
where:
bonds (distance) C4'-P energy: -82.686
bonds (distance) P-C4' energy: -77.515
flat angles C4'-P-C4' energy: -99.367
flat angles P-C4'-P energy: -62.708
tors. eta vs tors. theta energy: -108.513
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: 7, replica: 9
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -1220.294195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.294195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.047527 (E_RNA)
where:
Base-Base interactions energy: -821.763
where: short stacking energy: -353.805
Base-Backbone interact. energy: 2.814
local terms energy: -403.098724
where:
bonds (distance) C4'-P energy: -67.441
bonds (distance) P-C4' energy: -88.045
flat angles C4'-P-C4' energy: -97.252
flat angles P-C4'-P energy: -58.361
tors. eta vs tors. theta energy: -92.000
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: 8, replica: 5
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -1175.904895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.904895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.102463 (E_RNA)
where:
Base-Base interactions energy: -777.268
where: short stacking energy: -325.552
Base-Backbone interact. energy: -0.428
local terms energy: -399.406136
where:
bonds (distance) C4'-P energy: -84.236
bonds (distance) P-C4' energy: -93.465
flat angles C4'-P-C4' energy: -85.613
flat angles P-C4'-P energy: -50.257
tors. eta vs tors. theta energy: -85.836
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: 9, replica: 6
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -1135.783908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.783908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.047768 (E_RNA)
where:
Base-Base interactions energy: -769.607
where: short stacking energy: -341.137
Base-Backbone interact. energy: -0.528
local terms energy: -366.912229
where:
bonds (distance) C4'-P energy: -65.973
bonds (distance) P-C4' energy: -72.975
flat angles C4'-P-C4' energy: -81.800
flat angles P-C4'-P energy: -58.771
tors. eta vs tors. theta energy: -87.394
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: 10, replica: 4
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -1009.991454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.991454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.991060 (E_RNA)
where:
Base-Base interactions energy: -663.488
where: short stacking energy: -274.212
Base-Backbone interact. energy: -0.309
local terms energy: -347.194391
where:
bonds (distance) C4'-P energy: -66.118
bonds (distance) P-C4' energy: -102.480
flat angles C4'-P-C4' energy: -66.082
flat angles P-C4'-P energy: -54.359
tors. eta vs tors. theta energy: -58.156
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: 1, replica: 7
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -1714.572071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1714.572071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1715.301152 (E_RNA)
where:
Base-Base interactions energy: -1172.660
where: short stacking energy: -522.861
Base-Backbone interact. energy: -2.396
local terms energy: -540.244364
where:
bonds (distance) C4'-P energy: -85.627
bonds (distance) P-C4' energy: -98.296
flat angles C4'-P-C4' energy: -110.724
flat angles P-C4'-P energy: -82.969
tors. eta vs tors. theta energy: -162.629
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: 1
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -1619.483629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1619.483629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.979861 (E_RNA)
where:
Base-Base interactions energy: -1129.124
where: short stacking energy: -473.457
Base-Backbone interact. energy: -0.936
local terms energy: -489.919825
where:
bonds (distance) C4'-P energy: -87.942
bonds (distance) P-C4' energy: -84.443
flat angles C4'-P-C4' energy: -104.941
flat angles P-C4'-P energy: -70.494
tors. eta vs tors. theta energy: -142.100
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: 3, replica: 10
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -1543.613227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.613227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.220566 (E_RNA)
where:
Base-Base interactions energy: -1023.894
where: short stacking energy: -453.454
Base-Backbone interact. energy: -1.449
local terms energy: -518.877271
where:
bonds (distance) C4'-P energy: -101.959
bonds (distance) P-C4' energy: -83.988
flat angles C4'-P-C4' energy: -105.844
flat angles P-C4'-P energy: -75.280
tors. eta vs tors. theta energy: -151.806
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: 4, replica: 2
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -1417.187977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.187977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.180493 (E_RNA)
where:
Base-Base interactions energy: -955.402
where: short stacking energy: -425.001
Base-Backbone interact. energy: -0.676
local terms energy: -462.101996
where:
bonds (distance) C4'-P energy: -78.300
bonds (distance) P-C4' energy: -91.373
flat angles C4'-P-C4' energy: -97.697
flat angles P-C4'-P energy: -64.792
tors. eta vs tors. theta energy: -129.940
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -1348.621882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.621882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.752997 (E_RNA)
where:
Base-Base interactions energy: -926.159
where: short stacking energy: -374.677
Base-Backbone interact. energy: 1.317
local terms energy: -424.911209
where:
bonds (distance) C4'-P energy: -86.099
bonds (distance) P-C4' energy: -66.591
flat angles C4'-P-C4' energy: -93.155
flat angles P-C4'-P energy: -69.331
tors. eta vs tors. theta energy: -109.736
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: 6, replica: 8
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -1271.136895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.136895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.659094 (E_RNA)
where:
Base-Base interactions energy: -828.491
where: short stacking energy: -351.847
Base-Backbone interact. energy: -0.655
local terms energy: -443.513171
where:
bonds (distance) C4'-P energy: -81.184
bonds (distance) P-C4' energy: -96.761
flat angles C4'-P-C4' energy: -93.879
flat angles P-C4'-P energy: -66.936
tors. eta vs tors. theta energy: -104.754
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: 9
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -1206.948698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.948698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.508863 (E_RNA)
where:
Base-Base interactions energy: -795.159
where: short stacking energy: -334.308
Base-Backbone interact. energy: 5.950
local terms energy: -418.299337
where:
bonds (distance) C4'-P energy: -82.968
bonds (distance) P-C4' energy: -90.123
flat angles C4'-P-C4' energy: -88.549
flat angles P-C4'-P energy: -58.398
tors. eta vs tors. theta energy: -98.262
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: 8, replica: 5
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -1179.635092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.635092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.635815 (E_RNA)
where:
Base-Base interactions energy: -795.881
where: short stacking energy: -327.598
Base-Backbone interact. energy: 3.517
local terms energy: -389.271336
where:
bonds (distance) C4'-P energy: -64.778
bonds (distance) P-C4' energy: -84.649
flat angles C4'-P-C4' energy: -93.214
flat angles P-C4'-P energy: -66.873
tors. eta vs tors. theta energy: -79.757
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: 9, replica: 6
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -1111.112846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.112846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.419973 (E_RNA)
where:
Base-Base interactions energy: -732.330
where: short stacking energy: -320.288
Base-Backbone interact. energy: -0.953
local terms energy: -380.137057
where:
bonds (distance) C4'-P energy: -74.178
bonds (distance) P-C4' energy: -81.733
flat angles C4'-P-C4' energy: -91.185
flat angles P-C4'-P energy: -49.780
tors. eta vs tors. theta energy: -83.260
Dist. restrs. and SS energy: 2.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -1007.410181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.410181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.184113 (E_RNA)
where:
Base-Base interactions energy: -671.973
where: short stacking energy: -283.989
Base-Backbone interact. energy: -0.858
local terms energy: -335.353233
where:
bonds (distance) C4'-P energy: -54.342
bonds (distance) P-C4' energy: -84.785
flat angles C4'-P-C4' energy: -82.174
flat angles P-C4'-P energy: -49.988
tors. eta vs tors. theta energy: -64.065
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: 1, replica: 7
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -1731.617518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1731.617518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1732.399457 (E_RNA)
where:
Base-Base interactions energy: -1179.866
where: short stacking energy: -529.787
Base-Backbone interact. energy: -1.596
local terms energy: -550.937161
where:
bonds (distance) C4'-P energy: -95.761
bonds (distance) P-C4' energy: -92.656
flat angles C4'-P-C4' energy: -104.230
flat angles P-C4'-P energy: -82.316
tors. eta vs tors. theta energy: -175.974
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: 137
Temperature: 0.950000
Total energy: -1637.242863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1637.242863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.783821 (E_RNA)
where:
Base-Base interactions energy: -1132.121
where: short stacking energy: -468.787
Base-Backbone interact. energy: -1.297
local terms energy: -505.365826
where:
bonds (distance) C4'-P energy: -96.515
bonds (distance) P-C4' energy: -91.778
flat angles C4'-P-C4' energy: -103.118
flat angles P-C4'-P energy: -72.937
tors. eta vs tors. theta energy: -141.018
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: 10
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -1553.842002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.842002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.786517 (E_RNA)
where:
Base-Base interactions energy: -1035.552
where: short stacking energy: -486.194
Base-Backbone interact. energy: -0.371
local terms energy: -518.863906
where:
bonds (distance) C4'-P energy: -89.449
bonds (distance) P-C4' energy: -105.461
flat angles C4'-P-C4' energy: -100.902
flat angles P-C4'-P energy: -70.762
tors. eta vs tors. theta energy: -152.290
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: 4, replica: 2
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -1412.176875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.176875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.904594 (E_RNA)
where:
Base-Base interactions energy: -945.532
where: short stacking energy: -388.726
Base-Backbone interact. energy: -1.109
local terms energy: -466.264349
where:
bonds (distance) C4'-P energy: -90.081
bonds (distance) P-C4' energy: -79.021
flat angles C4'-P-C4' energy: -105.191
flat angles P-C4'-P energy: -73.573
tors. eta vs tors. theta energy: -118.399
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: 137
Temperature: 1.100000
Total energy: -1313.632496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.632496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.560367 (E_RNA)
where:
Base-Base interactions energy: -903.494
where: short stacking energy: -390.023
Base-Backbone interact. energy: -0.781
local terms energy: -411.285703
where:
bonds (distance) C4'-P energy: -76.788
bonds (distance) P-C4' energy: -81.132
flat angles C4'-P-C4' energy: -81.602
flat angles P-C4'-P energy: -66.749
tors. eta vs tors. theta energy: -105.016
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: 8
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -1287.805386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.805386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.699274 (E_RNA)
where:
Base-Base interactions energy: -877.204
where: short stacking energy: -360.650
Base-Backbone interact. energy: -2.503
local terms energy: -408.992845
where:
bonds (distance) C4'-P energy: -88.850
bonds (distance) P-C4' energy: -81.701
flat angles C4'-P-C4' energy: -89.615
flat angles P-C4'-P energy: -62.380
tors. eta vs tors. theta energy: -86.448
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: 7, replica: 9
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -1217.125224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.125224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.075039 (E_RNA)
where:
Base-Base interactions energy: -794.077
where: short stacking energy: -357.704
Base-Backbone interact. energy: -0.295
local terms energy: -423.703042
where:
bonds (distance) C4'-P energy: -80.526
bonds (distance) P-C4' energy: -89.554
flat angles C4'-P-C4' energy: -87.546
flat angles P-C4'-P energy: -65.099
tors. eta vs tors. theta energy: -100.977
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: 5
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -1178.907967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.907967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.090179 (E_RNA)
where:
Base-Base interactions energy: -787.470
where: short stacking energy: -333.498
Base-Backbone interact. energy: -1.909
local terms energy: -391.711518
where:
bonds (distance) C4'-P energy: -87.608
bonds (distance) P-C4' energy: -78.394
flat angles C4'-P-C4' energy: -88.455
flat angles P-C4'-P energy: -45.813
tors. eta vs tors. theta energy: -91.442
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: 9, replica: 6
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -1081.657299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.657299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.516192 (E_RNA)
where:
Base-Base interactions energy: -702.510
where: short stacking energy: -293.902
Base-Backbone interact. energy: 1.519
local terms energy: -383.525231
where:
bonds (distance) C4'-P energy: -76.574
bonds (distance) P-C4' energy: -82.123
flat angles C4'-P-C4' energy: -84.883
flat angles P-C4'-P energy: -48.562
tors. eta vs tors. theta energy: -91.384
Dist. restrs. and SS energy: 2.859 (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: 4
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -1010.020984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.020984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.178635 (E_RNA)
where:
Base-Base interactions energy: -689.033
where: short stacking energy: -293.776
Base-Backbone interact. energy: 1.493
local terms energy: -323.638432
where:
bonds (distance) C4'-P energy: -71.847
bonds (distance) P-C4' energy: -85.436
flat angles C4'-P-C4' energy: -65.956
flat angles P-C4'-P energy: -45.755
tors. eta vs tors. theta energy: -54.645
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: 7
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1716.938060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1716.938060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1717.867387 (E_RNA)
where:
Base-Base interactions energy: -1164.170
where: short stacking energy: -532.022
Base-Backbone interact. energy: -0.681
local terms energy: -553.016957
where:
bonds (distance) C4'-P energy: -98.017
bonds (distance) P-C4' energy: -106.573
flat angles C4'-P-C4' energy: -112.410
flat angles P-C4'-P energy: -70.081
tors. eta vs tors. theta energy: -165.936
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: 2, replica: 1
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -1613.583633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.583633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.785130 (E_RNA)
where:
Base-Base interactions energy: -1113.638
where: short stacking energy: -473.685
Base-Backbone interact. energy: -0.282
local terms energy: -500.865299
where:
bonds (distance) C4'-P energy: -92.680
bonds (distance) P-C4' energy: -99.109
flat angles C4'-P-C4' energy: -106.349
flat angles P-C4'-P energy: -56.142
tors. eta vs tors. theta energy: -146.585
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: 10
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -1568.394397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.394397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.170383 (E_RNA)
where:
Base-Base interactions energy: -1048.606
where: short stacking energy: -448.418
Base-Backbone interact. energy: -1.861
local terms energy: -518.703869
where:
bonds (distance) C4'-P energy: -86.297
bonds (distance) P-C4' energy: -90.008
flat angles C4'-P-C4' energy: -112.234
flat angles P-C4'-P energy: -84.916
tors. eta vs tors. theta energy: -145.249
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: 4, replica: 2
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -1404.849098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.849098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.634882 (E_RNA)
where:
Base-Base interactions energy: -920.456
where: short stacking energy: -423.118
Base-Backbone interact. energy: -1.479
local terms energy: -484.699625
where:
bonds (distance) C4'-P energy: -90.903
bonds (distance) P-C4' energy: -93.607
flat angles C4'-P-C4' energy: -100.783
flat angles P-C4'-P energy: -76.358
tors. eta vs tors. theta energy: -123.048
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: 5, replica: 3
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -1317.056580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.056580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.615346 (E_RNA)
where:
Base-Base interactions energy: -866.920
where: short stacking energy: -377.306
Base-Backbone interact. energy: -1.187
local terms energy: -449.507854
where:
bonds (distance) C4'-P energy: -87.479
bonds (distance) P-C4' energy: -95.568
flat angles C4'-P-C4' energy: -99.628
flat angles P-C4'-P energy: -58.176
tors. eta vs tors. theta energy: -108.657
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: 6, replica: 8
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -1285.749027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.749027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.332825 (E_RNA)
where:
Base-Base interactions energy: -871.210
where: short stacking energy: -366.993
Base-Backbone interact. energy: -2.176
local terms energy: -413.946557
where:
bonds (distance) C4'-P energy: -68.441
bonds (distance) P-C4' energy: -74.798
flat angles C4'-P-C4' energy: -101.892
flat angles P-C4'-P energy: -62.650
tors. eta vs tors. theta energy: -106.165
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: 9
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -1220.153633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.153633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.171905 (E_RNA)
where:
Base-Base interactions energy: -817.896
where: short stacking energy: -365.785
Base-Backbone interact. energy: -1.622
local terms energy: -401.654247
where:
bonds (distance) C4'-P energy: -68.253
bonds (distance) P-C4' energy: -86.430
flat angles C4'-P-C4' energy: -96.534
flat angles P-C4'-P energy: -51.152
tors. eta vs tors. theta energy: -99.285
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -1208.270087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.270087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.353162 (E_RNA)
where:
Base-Base interactions energy: -817.796
where: short stacking energy: -337.152
Base-Backbone interact. energy: -1.324
local terms energy: -390.233443
where:
bonds (distance) C4'-P energy: -67.494
bonds (distance) P-C4' energy: -83.076
flat angles C4'-P-C4' energy: -80.591
flat angles P-C4'-P energy: -63.882
tors. eta vs tors. theta energy: -95.191
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: 9, replica: 6
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -1094.937814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.937814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.238633 (E_RNA)
where:
Base-Base interactions energy: -736.239
where: short stacking energy: -324.821
Base-Backbone interact. energy: 1.906
local terms energy: -361.905240
where:
bonds (distance) C4'-P energy: -54.503
bonds (distance) P-C4' energy: -72.626
flat angles C4'-P-C4' energy: -88.237
flat angles P-C4'-P energy: -52.208
tors. eta vs tors. theta energy: -94.332
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: 10, replica: 4
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -1066.270409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.270409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.494783 (E_RNA)
where:
Base-Base interactions energy: -705.322
where: short stacking energy: -302.517
Base-Backbone interact. energy: -0.438
local terms energy: -361.734670
where:
bonds (distance) C4'-P energy: -78.938
bonds (distance) P-C4' energy: -69.944
flat angles C4'-P-C4' energy: -77.634
flat angles P-C4'-P energy: -55.067
tors. eta vs tors. theta energy: -80.151
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: 7
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -1729.371126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1729.371126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1730.544349 (E_RNA)
where:
Base-Base interactions energy: -1162.175
where: short stacking energy: -529.661
Base-Backbone interact. energy: -1.411
local terms energy: -566.958905
where:
bonds (distance) C4'-P energy: -95.863
bonds (distance) P-C4' energy: -103.442
flat angles C4'-P-C4' energy: -113.045
flat angles P-C4'-P energy: -82.151
tors. eta vs tors. theta energy: -172.457
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: 1
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -1655.768521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.768521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1656.975651 (E_RNA)
where:
Base-Base interactions energy: -1119.189
where: short stacking energy: -468.119
Base-Backbone interact. energy: -1.072
local terms energy: -536.714715
where:
bonds (distance) C4'-P energy: -99.982
bonds (distance) P-C4' energy: -96.605
flat angles C4'-P-C4' energy: -105.576
flat angles P-C4'-P energy: -85.225
tors. eta vs tors. theta energy: -149.326
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: 3, replica: 10
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -1530.079769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.079769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.055334 (E_RNA)
where:
Base-Base interactions energy: -1034.811
where: short stacking energy: -437.316
Base-Backbone interact. energy: -0.550
local terms energy: -495.694833
where:
bonds (distance) C4'-P energy: -95.023
bonds (distance) P-C4' energy: -92.286
flat angles C4'-P-C4' energy: -105.157
flat angles P-C4'-P energy: -66.037
tors. eta vs tors. theta energy: -137.193
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -1417.750436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.750436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.051503 (E_RNA)
where:
Base-Base interactions energy: -930.301
where: short stacking energy: -429.505
Base-Backbone interact. energy: -0.066
local terms energy: -488.683814
where:
bonds (distance) C4'-P energy: -93.617
bonds (distance) P-C4' energy: -82.301
flat angles C4'-P-C4' energy: -99.754
flat angles P-C4'-P energy: -73.023
tors. eta vs tors. theta energy: -139.989
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: 5, replica: 3
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -1344.130483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.130483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.001529 (E_RNA)
where:
Base-Base interactions energy: -909.470
where: short stacking energy: -384.403
Base-Backbone interact. energy: -1.224
local terms energy: -434.307439
where:
bonds (distance) C4'-P energy: -86.955
bonds (distance) P-C4' energy: -84.792
flat angles C4'-P-C4' energy: -95.162
flat angles P-C4'-P energy: -64.747
tors. eta vs tors. theta energy: -102.650
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: 6, replica: 8
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -1289.389034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.389034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.574446 (E_RNA)
where:
Base-Base interactions energy: -863.352
where: short stacking energy: -362.175
Base-Backbone interact. energy: -2.753
local terms energy: -424.469382
where:
bonds (distance) C4'-P energy: -73.497
bonds (distance) P-C4' energy: -89.311
flat angles C4'-P-C4' energy: -89.006
flat angles P-C4'-P energy: -65.964
tors. eta vs tors. theta energy: -106.692
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: 9
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -1210.059296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.059296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.354055 (E_RNA)
where:
Base-Base interactions energy: -789.171
where: short stacking energy: -344.337
Base-Backbone interact. energy: -1.948
local terms energy: -420.235253
where:
bonds (distance) C4'-P energy: -93.042
bonds (distance) P-C4' energy: -84.285
flat angles C4'-P-C4' energy: -90.997
flat angles P-C4'-P energy: -64.220
tors. eta vs tors. theta energy: -87.691
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: 8, replica: 5
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -1211.076836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.076836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.229373 (E_RNA)
where:
Base-Base interactions energy: -827.750
where: short stacking energy: -370.266
Base-Backbone interact. energy: 0.418
local terms energy: -385.896929
where:
bonds (distance) C4'-P energy: -64.392
bonds (distance) P-C4' energy: -79.834
flat angles C4'-P-C4' energy: -91.527
flat angles P-C4'-P energy: -44.936
tors. eta vs tors. theta energy: -105.208
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: 9, replica: 6
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -1085.857809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.857809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.640575 (E_RNA)
where:
Base-Base interactions energy: -706.776
where: short stacking energy: -317.145
Base-Backbone interact. energy: -0.963
local terms energy: -379.901641
where:
bonds (distance) C4'-P energy: -58.790
bonds (distance) P-C4' energy: -90.791
flat angles C4'-P-C4' energy: -93.481
flat angles P-C4'-P energy: -56.445
tors. eta vs tors. theta energy: -80.394
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: 10, replica: 4
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -1073.581094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.581094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.190188 (E_RNA)
where:
Base-Base interactions energy: -705.883
where: short stacking energy: -298.153
Base-Backbone interact. energy: -0.199
local terms energy: -369.108818
where:
bonds (distance) C4'-P energy: -77.358
bonds (distance) P-C4' energy: -87.866
flat angles C4'-P-C4' energy: -80.180
flat angles P-C4'-P energy: -48.081
tors. eta vs tors. theta energy: -75.624
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: 1, replica: 7
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -1728.487111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1728.487111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1729.708317 (E_RNA)
where:
Base-Base interactions energy: -1183.086
where: short stacking energy: -547.508
Base-Backbone interact. energy: -0.545
local terms energy: -546.076757
where:
bonds (distance) C4'-P energy: -76.522
bonds (distance) P-C4' energy: -100.453
flat angles C4'-P-C4' energy: -119.657
flat angles P-C4'-P energy: -75.444
tors. eta vs tors. theta energy: -174.000
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: 2, replica: 1
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -1668.260743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.260743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.153437 (E_RNA)
where:
Base-Base interactions energy: -1148.660
where: short stacking energy: -474.080
Base-Backbone interact. energy: -1.265
local terms energy: -519.228491
where:
bonds (distance) C4'-P energy: -90.635
bonds (distance) P-C4' energy: -96.772
flat angles C4'-P-C4' energy: -110.205
flat angles P-C4'-P energy: -68.900
tors. eta vs tors. theta energy: -152.717
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: 3, replica: 10
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -1543.600151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.600151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1545.654764 (E_RNA)
where:
Base-Base interactions energy: -1055.971
where: short stacking energy: -479.369
Base-Backbone interact. energy: 0.296
local terms energy: -489.979534
where:
bonds (distance) C4'-P energy: -86.036
bonds (distance) P-C4' energy: -93.435
flat angles C4'-P-C4' energy: -104.611
flat angles P-C4'-P energy: -62.370
tors. eta vs tors. theta energy: -143.528
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: 4, replica: 2
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -1392.259260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.259260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.845368 (E_RNA)
where:
Base-Base interactions energy: -931.959
where: short stacking energy: -407.864
Base-Backbone interact. energy: -1.864
local terms energy: -460.022877
where:
bonds (distance) C4'-P energy: -86.414
bonds (distance) P-C4' energy: -95.809
flat angles C4'-P-C4' energy: -99.202
flat angles P-C4'-P energy: -59.352
tors. eta vs tors. theta energy: -119.247
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: 5, replica: 3
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -1347.897339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.897339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.370512 (E_RNA)
where:
Base-Base interactions energy: -904.095
where: short stacking energy: -384.985
Base-Backbone interact. energy: -2.776
local terms energy: -443.499310
where:
bonds (distance) C4'-P energy: -70.700
bonds (distance) P-C4' energy: -91.870
flat angles C4'-P-C4' energy: -103.839
flat angles P-C4'-P energy: -65.435
tors. eta vs tors. theta energy: -111.656
Dist. restrs. and SS energy: 2.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -1320.662533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.662533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.465551 (E_RNA)
where:
Base-Base interactions energy: -887.652
where: short stacking energy: -384.289
Base-Backbone interact. energy: 2.925
local terms energy: -437.738410
where:
bonds (distance) C4'-P energy: -77.850
bonds (distance) P-C4' energy: -86.533
flat angles C4'-P-C4' energy: -95.098
flat angles P-C4'-P energy: -60.419
tors. eta vs tors. theta energy: -117.839
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: 7, replica: 5
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -1215.935333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.935333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.749215 (E_RNA)
where:
Base-Base interactions energy: -805.432
where: short stacking energy: -350.171
Base-Backbone interact. energy: -0.721
local terms energy: -410.596052
where:
bonds (distance) C4'-P energy: -76.745
bonds (distance) P-C4' energy: -87.176
flat angles C4'-P-C4' energy: -95.995
flat angles P-C4'-P energy: -57.774
tors. eta vs tors. theta energy: -92.906
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: 9
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -1118.311637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.311637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.545685 (E_RNA)
where:
Base-Base interactions energy: -731.157
where: short stacking energy: -326.298
Base-Backbone interact. energy: -0.925
local terms energy: -389.463230
where:
bonds (distance) C4'-P energy: -73.083
bonds (distance) P-C4' energy: -86.832
flat angles C4'-P-C4' energy: -87.738
flat angles P-C4'-P energy: -62.969
tors. eta vs tors. theta energy: -78.842
Dist. restrs. and SS energy: 3.234 (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: 4
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -1092.790714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.790714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.923673 (E_RNA)
where:
Base-Base interactions energy: -736.932
where: short stacking energy: -298.789
Base-Backbone interact. energy: -1.149
local terms energy: -356.842027
where:
bonds (distance) C4'-P energy: -68.339
bonds (distance) P-C4' energy: -73.368
flat angles C4'-P-C4' energy: -85.566
flat angles P-C4'-P energy: -56.349
tors. eta vs tors. theta energy: -73.220
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: 10, replica: 6
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -1068.422451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.422451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.957701 (E_RNA)
where:
Base-Base interactions energy: -693.697
where: short stacking energy: -303.412
Base-Backbone interact. energy: -0.597
local terms energy: -376.663417
where:
bonds (distance) C4'-P energy: -75.448
bonds (distance) P-C4' energy: -72.705
flat angles C4'-P-C4' energy: -85.633
flat angles P-C4'-P energy: -56.579
tors. eta vs tors. theta energy: -86.298
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: 1, replica: 7
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -1719.541711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1719.541711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1721.457980 (E_RNA)
where:
Base-Base interactions energy: -1145.875
where: short stacking energy: -481.008
Base-Backbone interact. energy: -1.920
local terms energy: -573.663212
where:
bonds (distance) C4'-P energy: -103.509
bonds (distance) P-C4' energy: -102.722
flat angles C4'-P-C4' energy: -119.240
flat angles P-C4'-P energy: -85.217
tors. eta vs tors. theta energy: -162.976
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: 2, replica: 1
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -1682.227012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.227012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.421604 (E_RNA)
where:
Base-Base interactions energy: -1162.521
where: short stacking energy: -505.357
Base-Backbone interact. energy: -1.042
local terms energy: -519.857918
where:
bonds (distance) C4'-P energy: -77.006
bonds (distance) P-C4' energy: -95.817
flat angles C4'-P-C4' energy: -111.462
flat angles P-C4'-P energy: -75.523
tors. eta vs tors. theta energy: -160.051
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: 141
Temperature: 1.000000
Total energy: -1541.674208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1541.674208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1542.433600 (E_RNA)
where:
Base-Base interactions energy: -1067.920
where: short stacking energy: -454.047
Base-Backbone interact. energy: -2.152
local terms energy: -472.362396
where:
bonds (distance) C4'-P energy: -91.292
bonds (distance) P-C4' energy: -76.792
flat angles C4'-P-C4' energy: -100.965
flat angles P-C4'-P energy: -67.601
tors. eta vs tors. theta energy: -135.712
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: 4, replica: 2
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -1371.518663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.518663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.857475 (E_RNA)
where:
Base-Base interactions energy: -920.625
where: short stacking energy: -390.525
Base-Backbone interact. energy: 0.778
local terms energy: -454.010821
where:
bonds (distance) C4'-P energy: -94.769
bonds (distance) P-C4' energy: -87.448
flat angles C4'-P-C4' energy: -88.844
flat angles P-C4'-P energy: -72.089
tors. eta vs tors. theta energy: -110.861
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: 5, replica: 3
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -1352.834372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.834372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.196506 (E_RNA)
where:
Base-Base interactions energy: -900.753
where: short stacking energy: -397.237
Base-Backbone interact. energy: -1.073
local terms energy: -453.369952
where:
bonds (distance) C4'-P energy: -82.857
bonds (distance) P-C4' energy: -93.025
flat angles C4'-P-C4' energy: -98.430
flat angles P-C4'-P energy: -67.582
tors. eta vs tors. theta energy: -111.475
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: 6, replica: 8
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -1302.042103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.042103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.997389 (E_RNA)
where:
Base-Base interactions energy: -870.727
where: short stacking energy: -364.128
Base-Backbone interact. energy: -1.839
local terms energy: -430.431306
where:
bonds (distance) C4'-P energy: -89.090
bonds (distance) P-C4' energy: -98.048
flat angles C4'-P-C4' energy: -91.582
flat angles P-C4'-P energy: -60.137
tors. eta vs tors. theta energy: -91.575
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: 141
Temperature: 1.200000
Total energy: -1234.616345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.616345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.719786 (E_RNA)
where:
Base-Base interactions energy: -835.035
where: short stacking energy: -364.561
Base-Backbone interact. energy: 0.880
local terms energy: -401.564242
where:
bonds (distance) C4'-P energy: -79.275
bonds (distance) P-C4' energy: -78.358
flat angles C4'-P-C4' energy: -93.168
flat angles P-C4'-P energy: -52.332
tors. eta vs tors. theta energy: -98.433
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -1116.320586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.320586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.407450 (E_RNA)
where:
Base-Base interactions energy: -726.287
where: short stacking energy: -320.212
Base-Backbone interact. energy: 1.248
local terms energy: -393.368712
where:
bonds (distance) C4'-P energy: -79.528
bonds (distance) P-C4' energy: -83.539
flat angles C4'-P-C4' energy: -90.859
flat angles P-C4'-P energy: -59.250
tors. eta vs tors. theta energy: -80.193
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -1097.977613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.977613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.663177 (E_RNA)
where:
Base-Base interactions energy: -742.645
where: short stacking energy: -319.105
Base-Backbone interact. energy: 1.393
local terms energy: -357.411081
where:
bonds (distance) C4'-P energy: -65.807
bonds (distance) P-C4' energy: -80.677
flat angles C4'-P-C4' energy: -79.315
flat angles P-C4'-P energy: -56.285
tors. eta vs tors. theta energy: -75.328
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -1068.650592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.650592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.269649 (E_RNA)
where:
Base-Base interactions energy: -699.109
where: short stacking energy: -294.106
Base-Backbone interact. energy: -1.647
local terms energy: -368.514396
where:
bonds (distance) C4'-P energy: -64.830
bonds (distance) P-C4' energy: -80.075
flat angles C4'-P-C4' energy: -85.050
flat angles P-C4'-P energy: -61.831
tors. eta vs tors. theta energy: -76.729
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: 1, replica: 1
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -1710.244533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.244533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1711.060420 (E_RNA)
where:
Base-Base interactions energy: -1175.505
where: short stacking energy: -491.945
Base-Backbone interact. energy: 2.275
local terms energy: -537.829752
where:
bonds (distance) C4'-P energy: -95.016
bonds (distance) P-C4' energy: -98.202
flat angles C4'-P-C4' energy: -118.855
flat angles P-C4'-P energy: -74.586
tors. eta vs tors. theta energy: -151.170
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -1693.693518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.693518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1694.812814 (E_RNA)
where:
Base-Base interactions energy: -1129.238
where: short stacking energy: -491.362
Base-Backbone interact. energy: 0.291
local terms energy: -565.865697
where:
bonds (distance) C4'-P energy: -108.895
bonds (distance) P-C4' energy: -103.941
flat angles C4'-P-C4' energy: -114.423
flat angles P-C4'-P energy: -82.136
tors. eta vs tors. theta energy: -156.471
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: 10
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -1545.188089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.188089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.351529 (E_RNA)
where:
Base-Base interactions energy: -1050.847
where: short stacking energy: -427.680
Base-Backbone interact. energy: 2.849
local terms energy: -498.353598
where:
bonds (distance) C4'-P energy: -95.225
bonds (distance) P-C4' energy: -91.335
flat angles C4'-P-C4' energy: -112.252
flat angles P-C4'-P energy: -77.389
tors. eta vs tors. theta energy: -122.153
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: 2
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -1433.061744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.061744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.376052 (E_RNA)
where:
Base-Base interactions energy: -976.481
where: short stacking energy: -417.673
Base-Backbone interact. energy: 1.607
local terms energy: -459.502496
where:
bonds (distance) C4'-P energy: -88.840
bonds (distance) P-C4' energy: -81.359
flat angles C4'-P-C4' energy: -98.407
flat angles P-C4'-P energy: -64.978
tors. eta vs tors. theta energy: -125.919
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: 5, replica: 3
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -1354.256464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.256464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.312054 (E_RNA)
where:
Base-Base interactions energy: -906.455
where: short stacking energy: -397.835
Base-Backbone interact. energy: 1.445
local terms energy: -450.301498
where:
bonds (distance) C4'-P energy: -85.790
bonds (distance) P-C4' energy: -88.053
flat angles C4'-P-C4' energy: -97.933
flat angles P-C4'-P energy: -69.235
tors. eta vs tors. theta energy: -109.291
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -1310.891569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.891569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.854034 (E_RNA)
where:
Base-Base interactions energy: -886.793
where: short stacking energy: -376.409
Base-Backbone interact. energy: -2.623
local terms energy: -422.437978
where:
bonds (distance) C4'-P energy: -83.517
bonds (distance) P-C4' energy: -87.512
flat angles C4'-P-C4' energy: -90.520
flat angles P-C4'-P energy: -51.229
tors. eta vs tors. theta energy: -109.660
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -1161.215048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.215048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.430502 (E_RNA)
where:
Base-Base interactions energy: -744.840
where: short stacking energy: -322.383
Base-Backbone interact. energy: -0.129
local terms energy: -417.461537
where:
bonds (distance) C4'-P energy: -92.860
bonds (distance) P-C4' energy: -90.614
flat angles C4'-P-C4' energy: -94.079
flat angles P-C4'-P energy: -53.570
tors. eta vs tors. theta energy: -86.339
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: 5
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -1193.358469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.358469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.969296 (E_RNA)
where:
Base-Base interactions energy: -809.859
where: short stacking energy: -322.782
Base-Backbone interact. energy: -1.911
local terms energy: -382.198943
where:
bonds (distance) C4'-P energy: -67.245
bonds (distance) P-C4' energy: -73.040
flat angles C4'-P-C4' energy: -89.480
flat angles P-C4'-P energy: -66.942
tors. eta vs tors. theta energy: -85.492
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: 9, replica: 9
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -1088.383722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.383722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.967393 (E_RNA)
where:
Base-Base interactions energy: -728.333
where: short stacking energy: -304.222
Base-Backbone interact. energy: -1.612
local terms energy: -360.022293
where:
bonds (distance) C4'-P energy: -79.174
bonds (distance) P-C4' energy: -65.112
flat angles C4'-P-C4' energy: -79.676
flat angles P-C4'-P energy: -55.843
tors. eta vs tors. theta energy: -80.218
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: 6
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -1057.107112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.107112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.739299 (E_RNA)
where:
Base-Base interactions energy: -699.680
where: short stacking energy: -298.001
Base-Backbone interact. energy: -2.173
local terms energy: -357.886472
where:
bonds (distance) C4'-P energy: -88.255
bonds (distance) P-C4' energy: -76.715
flat angles C4'-P-C4' energy: -83.658
flat angles P-C4'-P energy: -34.739
tors. eta vs tors. theta energy: -74.519
Dist. restrs. and SS energy: 2.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -1720.844679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1720.844679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1721.798186 (E_RNA)
where:
Base-Base interactions energy: -1186.960
where: short stacking energy: -501.506
Base-Backbone interact. energy: -1.210
local terms energy: -533.628452
where:
bonds (distance) C4'-P energy: -100.525
bonds (distance) P-C4' energy: -102.934
flat angles C4'-P-C4' energy: -107.501
flat angles P-C4'-P energy: -72.415
tors. eta vs tors. theta energy: -150.254
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: 2, replica: 7
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -1654.007131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.007131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.473658 (E_RNA)
where:
Base-Base interactions energy: -1123.862
where: short stacking energy: -479.967
Base-Backbone interact. energy: -2.456
local terms energy: -528.155838
where:
bonds (distance) C4'-P energy: -90.745
bonds (distance) P-C4' energy: -99.304
flat angles C4'-P-C4' energy: -108.214
flat angles P-C4'-P energy: -71.038
tors. eta vs tors. theta energy: -158.855
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -1558.206225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.206225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.743523 (E_RNA)
where:
Base-Base interactions energy: -1069.583
where: short stacking energy: -452.352
Base-Backbone interact. energy: -0.783
local terms energy: -489.377766
where:
bonds (distance) C4'-P energy: -88.841
bonds (distance) P-C4' energy: -81.851
flat angles C4'-P-C4' energy: -104.966
flat angles P-C4'-P energy: -76.100
tors. eta vs tors. theta energy: -137.619
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: 4, replica: 2
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -1407.375684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.375684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1407.768311 (E_RNA)
where:
Base-Base interactions energy: -920.554
where: short stacking energy: -397.575
Base-Backbone interact. energy: 2.946
local terms energy: -490.161002
where:
bonds (distance) C4'-P energy: -96.925
bonds (distance) P-C4' energy: -102.807
flat angles C4'-P-C4' energy: -98.176
flat angles P-C4'-P energy: -66.315
tors. eta vs tors. theta energy: -125.937
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -1324.942530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.942530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.252241 (E_RNA)
where:
Base-Base interactions energy: -887.280
where: short stacking energy: -386.603
Base-Backbone interact. energy: -1.165
local terms energy: -437.807112
where:
bonds (distance) C4'-P energy: -87.785
bonds (distance) P-C4' energy: -76.024
flat angles C4'-P-C4' energy: -96.824
flat angles P-C4'-P energy: -55.848
tors. eta vs tors. theta energy: -121.325
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: 6, replica: 8
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -1300.288725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.288725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.622825 (E_RNA)
where:
Base-Base interactions energy: -872.090
where: short stacking energy: -399.830
Base-Backbone interact. energy: 0.668
local terms energy: -430.201029
where:
bonds (distance) C4'-P energy: -82.317
bonds (distance) P-C4' energy: -91.418
flat angles C4'-P-C4' energy: -87.911
flat angles P-C4'-P energy: -53.370
tors. eta vs tors. theta energy: -115.184
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: 7, replica: 4
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -1166.860788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.860788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.209598 (E_RNA)
where:
Base-Base interactions energy: -750.077
where: short stacking energy: -332.694
Base-Backbone interact. energy: -2.072
local terms energy: -418.060273
where:
bonds (distance) C4'-P energy: -84.097
bonds (distance) P-C4' energy: -92.702
flat angles C4'-P-C4' energy: -88.976
flat angles P-C4'-P energy: -61.836
tors. eta vs tors. theta energy: -90.449
Dist. restrs. and SS energy: 3.349 (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: 5
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -1195.298333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.298333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.905406 (E_RNA)
where:
Base-Base interactions energy: -805.440
where: short stacking energy: -319.975
Base-Backbone interact. energy: 2.335
local terms energy: -393.799761
where:
bonds (distance) C4'-P energy: -82.056
bonds (distance) P-C4' energy: -88.883
flat angles C4'-P-C4' energy: -80.510
flat angles P-C4'-P energy: -54.876
tors. eta vs tors. theta energy: -87.476
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: 9, replica: 9
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -1100.002684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.002684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.297973 (E_RNA)
where:
Base-Base interactions energy: -727.239
where: short stacking energy: -313.205
Base-Backbone interact. energy: -1.592
local terms energy: -372.466446
where:
bonds (distance) C4'-P energy: -74.111
bonds (distance) P-C4' energy: -81.887
flat angles C4'-P-C4' energy: -85.958
flat angles P-C4'-P energy: -45.332
tors. eta vs tors. theta energy: -85.179
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: 10, replica: 6
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -1026.282614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.282614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.114423 (E_RNA)
where:
Base-Base interactions energy: -690.858
where: short stacking energy: -278.493
Base-Backbone interact. energy: -2.629
local terms energy: -333.627100
where:
bonds (distance) C4'-P energy: -67.796
bonds (distance) P-C4' energy: -78.451
flat angles C4'-P-C4' energy: -76.320
flat angles P-C4'-P energy: -49.308
tors. eta vs tors. theta energy: -61.752
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: 1, replica: 7
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -1701.549725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.549725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.194012 (E_RNA)
where:
Base-Base interactions energy: -1169.936
where: short stacking energy: -536.116
Base-Backbone interact. energy: -1.298
local terms energy: -530.960304
where:
bonds (distance) C4'-P energy: -97.253
bonds (distance) P-C4' energy: -102.432
flat angles C4'-P-C4' energy: -91.628
flat angles P-C4'-P energy: -74.688
tors. eta vs tors. theta energy: -164.959
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: 2, replica: 1
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -1665.166436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.166436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.948317 (E_RNA)
where:
Base-Base interactions energy: -1138.392
where: short stacking energy: -489.632
Base-Backbone interact. energy: -0.297
local terms energy: -527.259114
where:
bonds (distance) C4'-P energy: -94.397
bonds (distance) P-C4' energy: -96.956
flat angles C4'-P-C4' energy: -112.117
flat angles P-C4'-P energy: -70.337
tors. eta vs tors. theta energy: -153.453
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: 3, replica: 10
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -1564.862346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1564.862346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1565.668817 (E_RNA)
where:
Base-Base interactions energy: -1074.638
where: short stacking energy: -461.810
Base-Backbone interact. energy: 3.496
local terms energy: -494.526560
where:
bonds (distance) C4'-P energy: -102.545
bonds (distance) P-C4' energy: -82.972
flat angles C4'-P-C4' energy: -98.854
flat angles P-C4'-P energy: -66.787
tors. eta vs tors. theta energy: -143.368
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: 4, replica: 2
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -1445.561853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.561853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.243285 (E_RNA)
where:
Base-Base interactions energy: -954.570
where: short stacking energy: -411.646
Base-Backbone interact. energy: -2.334
local terms energy: -490.339104
where:
bonds (distance) C4'-P energy: -90.502
bonds (distance) P-C4' energy: -92.962
flat angles C4'-P-C4' energy: -103.441
flat angles P-C4'-P energy: -73.261
tors. eta vs tors. theta energy: -130.174
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: 5, replica: 3
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -1315.224560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.224560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.297231 (E_RNA)
where:
Base-Base interactions energy: -866.435
where: short stacking energy: -386.096
Base-Backbone interact. energy: -0.771
local terms energy: -449.091344
where:
bonds (distance) C4'-P energy: -87.020
bonds (distance) P-C4' energy: -93.867
flat angles C4'-P-C4' energy: -101.670
flat angles P-C4'-P energy: -63.740
tors. eta vs tors. theta energy: -102.793
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -1307.199991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.199991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.696901 (E_RNA)
where:
Base-Base interactions energy: -879.315
where: short stacking energy: -360.109
Base-Backbone interact. energy: 4.291
local terms energy: -433.672828
where:
bonds (distance) C4'-P energy: -85.804
bonds (distance) P-C4' energy: -88.505
flat angles C4'-P-C4' energy: -90.682
flat angles P-C4'-P energy: -62.353
tors. eta vs tors. theta energy: -106.329
Dist. restrs. and SS energy: 1.497 (S_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: 144
Temperature: 1.200000
Total energy: -1187.434360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.434360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.068792 (E_RNA)
where:
Base-Base interactions energy: -777.259
where: short stacking energy: -360.999
Base-Backbone interact. energy: 1.590
local terms energy: -414.399449
where:
bonds (distance) C4'-P energy: -87.431
bonds (distance) P-C4' energy: -88.524
flat angles C4'-P-C4' energy: -83.192
flat angles P-C4'-P energy: -59.420
tors. eta vs tors. theta energy: -95.832
Dist. restrs. and SS energy: 2.634 (S_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: 144
Temperature: 1.250000
Total energy: -1214.502933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.502933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.179765 (E_RNA)
where:
Base-Base interactions energy: -817.564
where: short stacking energy: -340.224
Base-Backbone interact. energy: 0.364
local terms energy: -398.979896
where:
bonds (distance) C4'-P energy: -75.542
bonds (distance) P-C4' energy: -81.252
flat angles C4'-P-C4' energy: -84.279
flat angles P-C4'-P energy: -65.884
tors. eta vs tors. theta energy: -92.024
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: 6
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -1107.386291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.386291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.245759 (E_RNA)
where:
Base-Base interactions energy: -721.902
where: short stacking energy: -317.908
Base-Backbone interact. energy: 0.371
local terms energy: -387.715350
where:
bonds (distance) C4'-P energy: -93.399
bonds (distance) P-C4' energy: -71.895
flat angles C4'-P-C4' energy: -69.612
flat angles P-C4'-P energy: -58.926
tors. eta vs tors. theta energy: -93.883
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: 10, replica: 9
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -1043.403942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.403942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.406154 (E_RNA)
where:
Base-Base interactions energy: -701.384
where: short stacking energy: -306.606
Base-Backbone interact. energy: -0.332
local terms energy: -343.690189
where:
bonds (distance) C4'-P energy: -73.778
bonds (distance) P-C4' energy: -71.674
flat angles C4'-P-C4' energy: -73.297
flat angles P-C4'-P energy: -45.472
tors. eta vs tors. theta energy: -79.469
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: 1, replica: 7
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -1731.487149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1731.487149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1732.959393 (E_RNA)
where:
Base-Base interactions energy: -1186.774
where: short stacking energy: -537.141
Base-Backbone interact. energy: -3.029
local terms energy: -543.156034
where:
bonds (distance) C4'-P energy: -105.029
bonds (distance) P-C4' energy: -93.257
flat angles C4'-P-C4' energy: -109.434
flat angles P-C4'-P energy: -67.907
tors. eta vs tors. theta energy: -167.529
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: 2, replica: 1
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -1655.368864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.368864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.114299 (E_RNA)
where:
Base-Base interactions energy: -1149.235
where: short stacking energy: -492.772
Base-Backbone interact. energy: -0.820
local terms energy: -507.060012
where:
bonds (distance) C4'-P energy: -69.054
bonds (distance) P-C4' energy: -90.184
flat angles C4'-P-C4' energy: -121.497
flat angles P-C4'-P energy: -67.755
tors. eta vs tors. theta energy: -158.570
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: 3, replica: 10
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -1548.889707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1548.889707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.561851 (E_RNA)
where:
Base-Base interactions energy: -1047.786
where: short stacking energy: -449.896
Base-Backbone interact. energy: -1.431
local terms energy: -500.345101
where:
bonds (distance) C4'-P energy: -81.319
bonds (distance) P-C4' energy: -97.985
flat angles C4'-P-C4' energy: -104.415
flat angles P-C4'-P energy: -74.300
tors. eta vs tors. theta energy: -142.326
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: 2
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -1418.798083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.798083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1420.396239 (E_RNA)
where:
Base-Base interactions energy: -938.140
where: short stacking energy: -409.761
Base-Backbone interact. energy: 0.784
local terms energy: -483.040424
where:
bonds (distance) C4'-P energy: -93.306
bonds (distance) P-C4' energy: -98.800
flat angles C4'-P-C4' energy: -109.035
flat angles P-C4'-P energy: -59.927
tors. eta vs tors. theta energy: -121.973
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: 145
Temperature: 1.100000
Total energy: -1328.772915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.772915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.274428 (E_RNA)
where:
Base-Base interactions energy: -874.477
where: short stacking energy: -393.198
Base-Backbone interact. energy: -0.737
local terms energy: -455.060777
where:
bonds (distance) C4'-P energy: -79.413
bonds (distance) P-C4' energy: -93.611
flat angles C4'-P-C4' energy: -103.425
flat angles P-C4'-P energy: -63.511
tors. eta vs tors. theta energy: -115.101
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: 6, replica: 8
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -1318.391985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.391985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.720412 (E_RNA)
where:
Base-Base interactions energy: -863.882
where: short stacking energy: -371.298
Base-Backbone interact. energy: 0.129
local terms energy: -455.966989
where:
bonds (distance) C4'-P energy: -85.624
bonds (distance) P-C4' energy: -104.942
flat angles C4'-P-C4' energy: -97.811
flat angles P-C4'-P energy: -57.762
tors. eta vs tors. theta energy: -109.828
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: 7, replica: 4
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -1180.183224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.183224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.742184 (E_RNA)
where:
Base-Base interactions energy: -780.261
where: short stacking energy: -337.492
Base-Backbone interact. energy: -0.836
local terms energy: -399.645039
where:
bonds (distance) C4'-P energy: -78.533
bonds (distance) P-C4' energy: -82.163
flat angles C4'-P-C4' energy: -81.963
flat angles P-C4'-P energy: -63.770
tors. eta vs tors. theta energy: -93.216
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -1213.341686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.341686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.267556 (E_RNA)
where:
Base-Base interactions energy: -825.102
where: short stacking energy: -346.119
Base-Backbone interact. energy: 0.918
local terms energy: -391.083547
where:
bonds (distance) C4'-P energy: -75.822
bonds (distance) P-C4' energy: -85.546
flat angles C4'-P-C4' energy: -76.494
flat angles P-C4'-P energy: -57.454
tors. eta vs tors. theta energy: -95.768
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: 145
Temperature: 1.300000
Total energy: -1100.349566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.349566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.975199 (E_RNA)
where:
Base-Base interactions energy: -738.924
where: short stacking energy: -320.085
Base-Backbone interact. energy: 1.198
local terms energy: -364.249226
where:
bonds (distance) C4'-P energy: -77.899
bonds (distance) P-C4' energy: -73.515
flat angles C4'-P-C4' energy: -91.800
flat angles P-C4'-P energy: -50.867
tors. eta vs tors. theta energy: -70.168
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: 10, replica: 9
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -1067.196507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.196507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.014718 (E_RNA)
where:
Base-Base interactions energy: -705.667
where: short stacking energy: -294.687
Base-Backbone interact. energy: -1.636
local terms energy: -361.711361
where:
bonds (distance) C4'-P energy: -83.834
bonds (distance) P-C4' energy: -75.905
flat angles C4'-P-C4' energy: -90.005
flat angles P-C4'-P energy: -40.542
tors. eta vs tors. theta energy: -71.425
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: 1, replica: 1
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1711.439278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.439278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1713.282437 (E_RNA)
where:
Base-Base interactions energy: -1157.664
where: short stacking energy: -506.299
Base-Backbone interact. energy: -0.904
local terms energy: -554.714028
where:
bonds (distance) C4'-P energy: -85.994
bonds (distance) P-C4' energy: -105.976
flat angles C4'-P-C4' energy: -115.625
flat angles P-C4'-P energy: -89.439
tors. eta vs tors. theta energy: -157.679
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: 2, replica: 7
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -1684.597056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.597056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.049190 (E_RNA)
where:
Base-Base interactions energy: -1144.239
where: short stacking energy: -501.344
Base-Backbone interact. energy: -0.292
local terms energy: -541.517942
where:
bonds (distance) C4'-P energy: -91.231
bonds (distance) P-C4' energy: -103.890
flat angles C4'-P-C4' energy: -105.301
flat angles P-C4'-P energy: -79.566
tors. eta vs tors. theta energy: -161.531
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: 3, replica: 10
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -1551.069502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.069502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.896948 (E_RNA)
where:
Base-Base interactions energy: -1025.923
where: short stacking energy: -469.939
Base-Backbone interact. energy: -0.551
local terms energy: -526.423334
where:
bonds (distance) C4'-P energy: -94.614
bonds (distance) P-C4' energy: -88.227
flat angles C4'-P-C4' energy: -108.139
flat angles P-C4'-P energy: -86.219
tors. eta vs tors. theta energy: -149.225
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: 4, replica: 2
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -1411.772656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.772656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.911222 (E_RNA)
where:
Base-Base interactions energy: -969.892
where: short stacking energy: -423.859
Base-Backbone interact. energy: -1.786
local terms energy: -441.232657
where:
bonds (distance) C4'-P energy: -79.141
bonds (distance) P-C4' energy: -69.365
flat angles C4'-P-C4' energy: -102.316
flat angles P-C4'-P energy: -68.208
tors. eta vs tors. theta energy: -122.203
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -1348.683318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.683318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.680632 (E_RNA)
where:
Base-Base interactions energy: -903.236
where: short stacking energy: -404.736
Base-Backbone interact. energy: -1.916
local terms energy: -445.528732
where:
bonds (distance) C4'-P energy: -88.141
bonds (distance) P-C4' energy: -81.491
flat angles C4'-P-C4' energy: -93.511
flat angles P-C4'-P energy: -67.944
tors. eta vs tors. theta energy: -114.442
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: 6, replica: 3
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -1351.033306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.033306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.213431 (E_RNA)
where:
Base-Base interactions energy: -893.816
where: short stacking energy: -399.413
Base-Backbone interact. energy: 0.093
local terms energy: -458.490380
where:
bonds (distance) C4'-P energy: -97.916
bonds (distance) P-C4' energy: -71.291
flat angles C4'-P-C4' energy: -94.711
flat angles P-C4'-P energy: -70.913
tors. eta vs tors. theta energy: -123.659
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: 7, replica: 4
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -1166.389370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.389370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.504509 (E_RNA)
where:
Base-Base interactions energy: -766.641
where: short stacking energy: -346.962
Base-Backbone interact. energy: -2.097
local terms energy: -398.766323
where:
bonds (distance) C4'-P energy: -79.737
bonds (distance) P-C4' energy: -93.285
flat angles C4'-P-C4' energy: -89.661
flat angles P-C4'-P energy: -56.440
tors. eta vs tors. theta energy: -79.643
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: 8, replica: 5
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -1195.356924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.356924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.673682 (E_RNA)
where:
Base-Base interactions energy: -792.257
where: short stacking energy: -338.132
Base-Backbone interact. energy: 1.211
local terms energy: -405.627115
where:
bonds (distance) C4'-P energy: -92.318
bonds (distance) P-C4' energy: -76.826
flat angles C4'-P-C4' energy: -94.683
flat angles P-C4'-P energy: -59.582
tors. eta vs tors. theta energy: -82.219
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: 9
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -1091.533138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.533138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.426023 (E_RNA)
where:
Base-Base interactions energy: -707.555
where: short stacking energy: -302.077
Base-Backbone interact. energy: -2.105
local terms energy: -382.765217
where:
bonds (distance) C4'-P energy: -85.832
bonds (distance) P-C4' energy: -74.468
flat angles C4'-P-C4' energy: -86.143
flat angles P-C4'-P energy: -57.981
tors. eta vs tors. theta energy: -78.342
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: 10, replica: 6
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -1086.234511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.234511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.581532 (E_RNA)
where:
Base-Base interactions energy: -701.126
where: short stacking energy: -298.873
Base-Backbone interact. energy: 4.544
local terms energy: -390.999408
where:
bonds (distance) C4'-P energy: -89.142
bonds (distance) P-C4' energy: -75.081
flat angles C4'-P-C4' energy: -82.049
flat angles P-C4'-P energy: -59.452
tors. eta vs tors. theta energy: -85.275
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: 1, replica: 1
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -1739.850883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1739.850883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1741.277743 (E_RNA)
where:
Base-Base interactions energy: -1177.350
where: short stacking energy: -522.122
Base-Backbone interact. energy: -2.168
local terms energy: -561.760140
where:
bonds (distance) C4'-P energy: -101.443
bonds (distance) P-C4' energy: -98.779
flat angles C4'-P-C4' energy: -116.524
flat angles P-C4'-P energy: -87.337
tors. eta vs tors. theta energy: -157.677
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: 2, replica: 7
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -1680.119796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.119796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.172353 (E_RNA)
where:
Base-Base interactions energy: -1128.155
where: short stacking energy: -498.757
Base-Backbone interact. energy: -1.074
local terms energy: -551.943648
where:
bonds (distance) C4'-P energy: -94.682
bonds (distance) P-C4' energy: -102.745
flat angles C4'-P-C4' energy: -108.306
flat angles P-C4'-P energy: -80.662
tors. eta vs tors. theta energy: -165.548
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: 3, replica: 10
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -1567.525439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.525439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.599609 (E_RNA)
where:
Base-Base interactions energy: -1060.610
where: short stacking energy: -474.140
Base-Backbone interact. energy: 0.914
local terms energy: -508.904262
where:
bonds (distance) C4'-P energy: -95.676
bonds (distance) P-C4' energy: -85.138
flat angles C4'-P-C4' energy: -114.048
flat angles P-C4'-P energy: -68.812
tors. eta vs tors. theta energy: -145.230
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: 8
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -1447.017840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.017840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.293955 (E_RNA)
where:
Base-Base interactions energy: -979.620
where: short stacking energy: -449.506
Base-Backbone interact. energy: -0.619
local terms energy: -468.054628
where:
bonds (distance) C4'-P energy: -83.144
bonds (distance) P-C4' energy: -93.924
flat angles C4'-P-C4' energy: -96.758
flat angles P-C4'-P energy: -65.303
tors. eta vs tors. theta energy: -128.927
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: 5, replica: 2
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -1331.407840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.407840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.117989 (E_RNA)
where:
Base-Base interactions energy: -882.620
where: short stacking energy: -379.964
Base-Backbone interact. energy: -0.122
local terms energy: -450.375739
where:
bonds (distance) C4'-P energy: -94.154
bonds (distance) P-C4' energy: -91.824
flat angles C4'-P-C4' energy: -90.883
flat angles P-C4'-P energy: -69.623
tors. eta vs tors. theta energy: -103.892
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: 6, replica: 4
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -1266.536068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.536068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.795191 (E_RNA)
where:
Base-Base interactions energy: -796.676
where: short stacking energy: -370.299
Base-Backbone interact. energy: 1.598
local terms energy: -472.717857
where:
bonds (distance) C4'-P energy: -91.475
bonds (distance) P-C4' energy: -97.279
flat angles C4'-P-C4' energy: -101.546
flat angles P-C4'-P energy: -72.039
tors. eta vs tors. theta energy: -110.380
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: 7, replica: 3
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -1310.690961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.690961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.424462 (E_RNA)
where:
Base-Base interactions energy: -875.263
where: short stacking energy: -360.917
Base-Backbone interact. energy: -1.108
local terms energy: -435.053514
where:
bonds (distance) C4'-P energy: -87.339
bonds (distance) P-C4' energy: -90.100
flat angles C4'-P-C4' energy: -85.114
flat angles P-C4'-P energy: -66.762
tors. eta vs tors. theta energy: -105.738
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -1240.230006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.230006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.568688 (E_RNA)
where:
Base-Base interactions energy: -823.491
where: short stacking energy: -364.122
Base-Backbone interact. energy: -1.683
local terms energy: -417.393860
where:
bonds (distance) C4'-P energy: -72.133
bonds (distance) P-C4' energy: -77.083
flat angles C4'-P-C4' energy: -102.337
flat angles P-C4'-P energy: -65.568
tors. eta vs tors. theta energy: -100.273
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: 9
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -1128.234614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.234614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.823069 (E_RNA)
where:
Base-Base interactions energy: -757.430
where: short stacking energy: -324.639
Base-Backbone interact. energy: 2.200
local terms energy: -375.592280
where:
bonds (distance) C4'-P energy: -71.446
bonds (distance) P-C4' energy: -72.245
flat angles C4'-P-C4' energy: -88.281
flat angles P-C4'-P energy: -57.113
tors. eta vs tors. theta energy: -86.506
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -1026.969699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.969699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.678601 (E_RNA)
where:
Base-Base interactions energy: -680.836
where: short stacking energy: -283.192
Base-Backbone interact. energy: 1.765
local terms energy: -350.607610
where:
bonds (distance) C4'-P energy: -78.712
bonds (distance) P-C4' energy: -85.312
flat angles C4'-P-C4' energy: -67.746
flat angles P-C4'-P energy: -45.413
tors. eta vs tors. theta energy: -73.424
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: 1, replica: 1
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -1713.338783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1713.338783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1714.847819 (E_RNA)
where:
Base-Base interactions energy: -1155.307
where: short stacking energy: -501.080
Base-Backbone interact. energy: -0.176
local terms energy: -559.364838
where:
bonds (distance) C4'-P energy: -95.440
bonds (distance) P-C4' energy: -106.700
flat angles C4'-P-C4' energy: -119.843
flat angles P-C4'-P energy: -77.957
tors. eta vs tors. theta energy: -159.425
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: 2, replica: 7
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -1659.663627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.663627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.591529 (E_RNA)
where:
Base-Base interactions energy: -1107.722
where: short stacking energy: -485.014
Base-Backbone interact. energy: -0.601
local terms energy: -552.268068
where:
bonds (distance) C4'-P energy: -94.322
bonds (distance) P-C4' energy: -103.855
flat angles C4'-P-C4' energy: -111.581
flat angles P-C4'-P energy: -81.069
tors. eta vs tors. theta energy: -161.441
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: 3, replica: 10
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -1552.953866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.953866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.032788 (E_RNA)
where:
Base-Base interactions energy: -1036.187
where: short stacking energy: -468.640
Base-Backbone interact. energy: 0.657
local terms energy: -518.502825
where:
bonds (distance) C4'-P energy: -90.801
bonds (distance) P-C4' energy: -91.285
flat angles C4'-P-C4' energy: -104.867
flat angles P-C4'-P energy: -79.639
tors. eta vs tors. theta energy: -151.912
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: 8
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -1422.747835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.747835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1424.913863 (E_RNA)
where:
Base-Base interactions energy: -963.600
where: short stacking energy: -416.333
Base-Backbone interact. energy: 2.783
local terms energy: -464.097263
where:
bonds (distance) C4'-P energy: -92.758
bonds (distance) P-C4' energy: -92.872
flat angles C4'-P-C4' energy: -94.728
flat angles P-C4'-P energy: -67.272
tors. eta vs tors. theta energy: -116.467
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: 5, replica: 2
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -1363.971997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.971997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.525332 (E_RNA)
where:
Base-Base interactions energy: -900.419
where: short stacking energy: -398.869
Base-Backbone interact. energy: 1.420
local terms energy: -465.526307
where:
bonds (distance) C4'-P energy: -80.143
bonds (distance) P-C4' energy: -92.383
flat angles C4'-P-C4' energy: -106.152
flat angles P-C4'-P energy: -66.986
tors. eta vs tors. theta energy: -119.863
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: 148
Temperature: 1.150000
Total energy: -1231.383624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.383624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.666861 (E_RNA)
where:
Base-Base interactions energy: -797.876
where: short stacking energy: -361.711
Base-Backbone interact. energy: -0.401
local terms energy: -433.389838
where:
bonds (distance) C4'-P energy: -83.828
bonds (distance) P-C4' energy: -91.407
flat angles C4'-P-C4' energy: -94.649
flat angles P-C4'-P energy: -62.219
tors. eta vs tors. theta energy: -101.287
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -1248.298767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.298767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.154617 (E_RNA)
where:
Base-Base interactions energy: -846.393
where: short stacking energy: -343.197
Base-Backbone interact. energy: 0.415
local terms energy: -404.176071
where:
bonds (distance) C4'-P energy: -82.698
bonds (distance) P-C4' energy: -87.180
flat angles C4'-P-C4' energy: -96.175
flat angles P-C4'-P energy: -43.529
tors. eta vs tors. theta energy: -94.595
Dist. restrs. and SS energy: 1.856 (S_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: 148
Temperature: 1.250000
Total energy: -1178.780555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.780555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.089603 (E_RNA)
where:
Base-Base interactions energy: -797.869
where: short stacking energy: -326.357
Base-Backbone interact. energy: -3.190
local terms energy: -379.031183
where:
bonds (distance) C4'-P energy: -76.807
bonds (distance) P-C4' energy: -80.039
flat angles C4'-P-C4' energy: -84.897
flat angles P-C4'-P energy: -56.439
tors. eta vs tors. theta energy: -80.849
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: 9, replica: 9
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -1092.474031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.474031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.947109 (E_RNA)
where:
Base-Base interactions energy: -734.350
where: short stacking energy: -320.410
Base-Backbone interact. energy: -0.866
local terms energy: -358.731151
where:
bonds (distance) C4'-P energy: -53.910
bonds (distance) P-C4' energy: -79.030
flat angles C4'-P-C4' energy: -93.594
flat angles P-C4'-P energy: -45.644
tors. eta vs tors. theta energy: -86.554
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: 6
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -1032.024024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.024024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.781844 (E_RNA)
where:
Base-Base interactions energy: -702.513
where: short stacking energy: -299.147
Base-Backbone interact. energy: -0.152
local terms energy: -331.116239
where:
bonds (distance) C4'-P energy: -67.134
bonds (distance) P-C4' energy: -69.027
flat angles C4'-P-C4' energy: -77.548
flat angles P-C4'-P energy: -39.547
tors. eta vs tors. theta energy: -77.861
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: 1, replica: 1
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -1709.179847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.179847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.386546 (E_RNA)
where:
Base-Base interactions energy: -1165.939
where: short stacking energy: -487.449
Base-Backbone interact. energy: -2.290
local terms energy: -542.157757
where:
bonds (distance) C4'-P energy: -100.440
bonds (distance) P-C4' energy: -95.684
flat angles C4'-P-C4' energy: -116.593
flat angles P-C4'-P energy: -79.845
tors. eta vs tors. theta energy: -149.595
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: 7
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -1675.005853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.005853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.891497 (E_RNA)
where:
Base-Base interactions energy: -1127.741
where: short stacking energy: -494.477
Base-Backbone interact. energy: -0.848
local terms energy: -547.302999
where:
bonds (distance) C4'-P energy: -89.319
bonds (distance) P-C4' energy: -103.051
flat angles C4'-P-C4' energy: -112.492
flat angles P-C4'-P energy: -83.497
tors. eta vs tors. theta energy: -158.944
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -1533.272068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.272068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.669270 (E_RNA)
where:
Base-Base interactions energy: -1034.529
where: short stacking energy: -447.097
Base-Backbone interact. energy: -1.191
local terms energy: -498.949546
where:
bonds (distance) C4'-P energy: -94.982
bonds (distance) P-C4' energy: -99.015
flat angles C4'-P-C4' energy: -108.292
flat angles P-C4'-P energy: -47.201
tors. eta vs tors. theta energy: -149.460
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: 4, replica: 8
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -1419.377388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.377388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.305785 (E_RNA)
where:
Base-Base interactions energy: -941.254
where: short stacking energy: -422.165
Base-Backbone interact. energy: -2.246
local terms energy: -477.805374
where:
bonds (distance) C4'-P energy: -86.269
bonds (distance) P-C4' energy: -88.813
flat angles C4'-P-C4' energy: -114.621
flat angles P-C4'-P energy: -63.006
tors. eta vs tors. theta energy: -125.097
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: 5, replica: 2
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -1385.557954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.557954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.348285 (E_RNA)
where:
Base-Base interactions energy: -934.400
where: short stacking energy: -386.510
Base-Backbone interact. energy: -0.746
local terms energy: -451.202622
where:
bonds (distance) C4'-P energy: -90.425
bonds (distance) P-C4' energy: -83.185
flat angles C4'-P-C4' energy: -99.585
flat angles P-C4'-P energy: -57.796
tors. eta vs tors. theta energy: -120.211
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -1290.465360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.465360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.668217 (E_RNA)
where:
Base-Base interactions energy: -866.617
where: short stacking energy: -361.495
Base-Backbone interact. energy: -1.297
local terms energy: -424.754473
where:
bonds (distance) C4'-P energy: -75.844
bonds (distance) P-C4' energy: -94.302
flat angles C4'-P-C4' energy: -86.739
flat angles P-C4'-P energy: -65.133
tors. eta vs tors. theta energy: -102.737
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: 7, replica: 4
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -1199.024908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.024908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.444717 (E_RNA)
where:
Base-Base interactions energy: -783.705
where: short stacking energy: -353.456
Base-Backbone interact. energy: -1.457
local terms energy: -416.282638
where:
bonds (distance) C4'-P energy: -81.113
bonds (distance) P-C4' energy: -88.952
flat angles C4'-P-C4' energy: -95.000
flat angles P-C4'-P energy: -57.551
tors. eta vs tors. theta energy: -93.667
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: 8, replica: 5
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -1214.619704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.619704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.372102 (E_RNA)
where:
Base-Base interactions energy: -816.101
where: short stacking energy: -357.341
Base-Backbone interact. energy: -0.415
local terms energy: -399.856167
where:
bonds (distance) C4'-P energy: -81.984
bonds (distance) P-C4' energy: -88.174
flat angles C4'-P-C4' energy: -82.125
flat angles P-C4'-P energy: -53.489
tors. eta vs tors. theta energy: -94.085
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: 9
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -1101.535775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.535775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.142215 (E_RNA)
where:
Base-Base interactions energy: -711.613
where: short stacking energy: -303.980
Base-Backbone interact. energy: -1.936
local terms energy: -388.592864
where:
bonds (distance) C4'-P energy: -87.899
bonds (distance) P-C4' energy: -86.170
flat angles C4'-P-C4' energy: -93.310
flat angles P-C4'-P energy: -53.146
tors. eta vs tors. theta energy: -68.068
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: 6
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -1034.050225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.050225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.405323 (E_RNA)
where:
Base-Base interactions energy: -671.778
where: short stacking energy: -286.074
Base-Backbone interact. energy: -0.111
local terms energy: -363.515699
where:
bonds (distance) C4'-P energy: -72.970
bonds (distance) P-C4' energy: -82.883
flat angles C4'-P-C4' energy: -82.939
flat angles P-C4'-P energy: -52.430
tors. eta vs tors. theta energy: -72.294
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: 1, replica: 1
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1720.693579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1720.693579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1722.292603 (E_RNA)
where:
Base-Base interactions energy: -1186.611
where: short stacking energy: -499.582
Base-Backbone interact. energy: 1.381
local terms energy: -537.063402
where:
bonds (distance) C4'-P energy: -93.116
bonds (distance) P-C4' energy: -104.097
flat angles C4'-P-C4' energy: -110.786
flat angles P-C4'-P energy: -75.522
tors. eta vs tors. theta energy: -153.542
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: 7
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -1660.924600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.924600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.074490 (E_RNA)
where:
Base-Base interactions energy: -1112.176
where: short stacking energy: -495.015
Base-Backbone interact. energy: 0.238
local terms energy: -551.136763
where:
bonds (distance) C4'-P energy: -98.324
bonds (distance) P-C4' energy: -104.055
flat angles C4'-P-C4' energy: -110.705
flat angles P-C4'-P energy: -75.633
tors. eta vs tors. theta energy: -162.420
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: 150
Temperature: 1.000000
Total energy: -1562.148311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.148311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.882704 (E_RNA)
where:
Base-Base interactions energy: -1030.535
where: short stacking energy: -443.409
Base-Backbone interact. energy: -1.717
local terms energy: -531.630901
where:
bonds (distance) C4'-P energy: -101.472
bonds (distance) P-C4' energy: -96.628
flat angles C4'-P-C4' energy: -116.870
flat angles P-C4'-P energy: -77.640
tors. eta vs tors. theta energy: -139.020
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -1368.962278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.962278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.791531 (E_RNA)
where:
Base-Base interactions energy: -928.558
where: short stacking energy: -408.385
Base-Backbone interact. energy: -1.666
local terms energy: -439.567265
where:
bonds (distance) C4'-P energy: -82.620
bonds (distance) P-C4' energy: -88.167
flat angles C4'-P-C4' energy: -96.538
flat angles P-C4'-P energy: -62.330
tors. eta vs tors. theta energy: -109.913
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: 2
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -1357.068068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.068068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.254541 (E_RNA)
where:
Base-Base interactions energy: -890.439
where: short stacking energy: -379.478
Base-Backbone interact. energy: -1.258
local terms energy: -467.557371
where:
bonds (distance) C4'-P energy: -86.181
bonds (distance) P-C4' energy: -91.416
flat angles C4'-P-C4' energy: -105.480
flat angles P-C4'-P energy: -63.966
tors. eta vs tors. theta energy: -120.514
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: 6, replica: 3
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -1321.588341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.588341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.904480 (E_RNA)
where:
Base-Base interactions energy: -876.170
where: short stacking energy: -367.158
Base-Backbone interact. energy: -2.465
local terms energy: -444.269846
where:
bonds (distance) C4'-P energy: -99.434
bonds (distance) P-C4' energy: -94.692
flat angles C4'-P-C4' energy: -95.881
flat angles P-C4'-P energy: -52.722
tors. eta vs tors. theta energy: -101.542
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: 150
Temperature: 1.200000
Total energy: -1218.775566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.775566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.958899 (E_RNA)
where:
Base-Base interactions energy: -832.574
where: short stacking energy: -370.474
Base-Backbone interact. energy: 1.100
local terms energy: -389.484415
where:
bonds (distance) C4'-P energy: -73.393
bonds (distance) P-C4' energy: -74.161
flat angles C4'-P-C4' energy: -93.869
flat angles P-C4'-P energy: -52.696
tors. eta vs tors. theta energy: -95.365
Dist. restrs. and SS energy: 2.183 (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: 4
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -1117.591874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.591874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.517800 (E_RNA)
where:
Base-Base interactions energy: -739.724
where: short stacking energy: -322.005
Base-Backbone interact. energy: 0.424
local terms energy: -380.217556
where:
bonds (distance) C4'-P energy: -68.412
bonds (distance) P-C4' energy: -70.053
flat angles C4'-P-C4' energy: -92.094
flat angles P-C4'-P energy: -67.765
tors. eta vs tors. theta energy: -81.893
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: 9
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -1099.418992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.418992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.697052 (E_RNA)
where:
Base-Base interactions energy: -694.258
where: short stacking energy: -297.006
Base-Backbone interact. energy: -0.041
local terms energy: -407.398142
where:
bonds (distance) C4'-P energy: -89.858
bonds (distance) P-C4' energy: -87.177
flat angles C4'-P-C4' energy: -84.247
flat angles P-C4'-P energy: -64.752
tors. eta vs tors. theta energy: -81.364
Dist. restrs. and SS energy: 2.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -1034.419764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.419764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.406066 (E_RNA)
where:
Base-Base interactions energy: -668.701
where: short stacking energy: -287.215
Base-Backbone interact. energy: -0.749
local terms energy: -365.956328
where:
bonds (distance) C4'-P energy: -86.120
bonds (distance) P-C4' energy: -64.098
flat angles C4'-P-C4' energy: -66.032
flat angles P-C4'-P energy: -63.794
tors. eta vs tors. theta energy: -85.912
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: 1, replica: 1
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1721.469494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1721.469494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1722.531864 (E_RNA)
where:
Base-Base interactions energy: -1179.507
where: short stacking energy: -521.882
Base-Backbone interact. energy: -2.552
local terms energy: -540.472340
where:
bonds (distance) C4'-P energy: -79.657
bonds (distance) P-C4' energy: -103.126
flat angles C4'-P-C4' energy: -121.329
flat angles P-C4'-P energy: -77.788
tors. eta vs tors. theta energy: -158.573
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: 2, replica: 7
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -1677.896265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.896265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.544676 (E_RNA)
where:
Base-Base interactions energy: -1128.548
where: short stacking energy: -523.376
Base-Backbone interact. energy: -0.990
local terms energy: -549.006431
where:
bonds (distance) C4'-P energy: -92.247
bonds (distance) P-C4' energy: -105.566
flat angles C4'-P-C4' energy: -110.878
flat angles P-C4'-P energy: -77.098
tors. eta vs tors. theta energy: -163.218
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: 3, replica: 10
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -1529.373083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.373083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.839537 (E_RNA)
where:
Base-Base interactions energy: -1041.660
where: short stacking energy: -448.749
Base-Backbone interact. energy: -4.074
local terms energy: -485.105246
where:
bonds (distance) C4'-P energy: -99.871
bonds (distance) P-C4' energy: -84.294
flat angles C4'-P-C4' energy: -101.226
flat angles P-C4'-P energy: -74.084
tors. eta vs tors. theta energy: -125.631
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: 4, replica: 2
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -1372.477385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.477385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.379228 (E_RNA)
where:
Base-Base interactions energy: -903.524
where: short stacking energy: -419.846
Base-Backbone interact. energy: -0.765
local terms energy: -469.090766
where:
bonds (distance) C4'-P energy: -89.610
bonds (distance) P-C4' energy: -90.925
flat angles C4'-P-C4' energy: -99.357
flat angles P-C4'-P energy: -63.981
tors. eta vs tors. theta energy: -125.217
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: 5, replica: 8
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -1340.553912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.553912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.429682 (E_RNA)
where:
Base-Base interactions energy: -902.340
where: short stacking energy: -383.739
Base-Backbone interact. energy: -2.764
local terms energy: -436.325059
where:
bonds (distance) C4'-P energy: -68.183
bonds (distance) P-C4' energy: -88.091
flat angles C4'-P-C4' energy: -106.345
flat angles P-C4'-P energy: -58.583
tors. eta vs tors. theta energy: -115.122
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: 3
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -1326.464815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.464815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.542289 (E_RNA)
where:
Base-Base interactions energy: -870.917
where: short stacking energy: -378.999
Base-Backbone interact. energy: -0.951
local terms energy: -455.674259
where:
bonds (distance) C4'-P energy: -91.495
bonds (distance) P-C4' energy: -77.946
flat angles C4'-P-C4' energy: -99.990
flat angles P-C4'-P energy: -74.720
tors. eta vs tors. theta energy: -111.523
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: 7, replica: 5
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -1228.350174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.350174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.837443 (E_RNA)
where:
Base-Base interactions energy: -825.713
where: short stacking energy: -341.620
Base-Backbone interact. energy: -0.927
local terms energy: -403.197342
where:
bonds (distance) C4'-P energy: -82.847
bonds (distance) P-C4' energy: -85.436
flat angles C4'-P-C4' energy: -87.662
flat angles P-C4'-P energy: -60.327
tors. eta vs tors. theta energy: -86.925
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: 8, replica: 9
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -1134.054835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.054835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.836116 (E_RNA)
where:
Base-Base interactions energy: -732.858
where: short stacking energy: -304.684
Base-Backbone interact. energy: 2.334
local terms energy: -404.312281
where:
bonds (distance) C4'-P energy: -90.835
bonds (distance) P-C4' energy: -83.542
flat angles C4'-P-C4' energy: -88.407
flat angles P-C4'-P energy: -51.146
tors. eta vs tors. theta energy: -90.383
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: 9, replica: 4
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -1075.734315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.734315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.922166 (E_RNA)
where:
Base-Base interactions energy: -712.148
where: short stacking energy: -307.107
Base-Backbone interact. energy: 2.198
local terms energy: -366.971603
where:
bonds (distance) C4'-P energy: -76.597
bonds (distance) P-C4' energy: -77.596
flat angles C4'-P-C4' energy: -100.519
flat angles P-C4'-P energy: -39.528
tors. eta vs tors. theta energy: -72.732
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: 10, replica: 6
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -1035.858327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.858327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.163430 (E_RNA)
where:
Base-Base interactions energy: -663.649
where: short stacking energy: -281.314
Base-Backbone interact. energy: 0.088
local terms energy: -374.602553
where:
bonds (distance) C4'-P energy: -70.890
bonds (distance) P-C4' energy: -79.096
flat angles C4'-P-C4' energy: -92.075
flat angles P-C4'-P energy: -54.278
tors. eta vs tors. theta energy: -78.263
Dist. restrs. and SS energy: 2.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1730.584431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1730.584431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1732.466659 (E_RNA)
where:
Base-Base interactions energy: -1189.875
where: short stacking energy: -511.757
Base-Backbone interact. energy: -2.427
local terms energy: -540.163986
where:
bonds (distance) C4'-P energy: -98.317
bonds (distance) P-C4' energy: -103.995
flat angles C4'-P-C4' energy: -114.999
flat angles P-C4'-P energy: -70.151
tors. eta vs tors. theta energy: -152.701
Dist. restrs. and SS energy: 1.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -1667.548965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.548965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.008701 (E_RNA)
where:
Base-Base interactions energy: -1143.750
where: short stacking energy: -499.330
Base-Backbone interact. energy: -1.174
local terms energy: -523.084966
where:
bonds (distance) C4'-P energy: -79.754
bonds (distance) P-C4' energy: -93.509
flat angles C4'-P-C4' energy: -110.229
flat angles P-C4'-P energy: -78.925
tors. eta vs tors. theta energy: -160.669
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: 10
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -1557.730643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1557.730643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.070964 (E_RNA)
where:
Base-Base interactions energy: -1051.654
where: short stacking energy: -481.152
Base-Backbone interact. energy: -0.160
local terms energy: -507.256060
where:
bonds (distance) C4'-P energy: -84.804
bonds (distance) P-C4' energy: -90.151
flat angles C4'-P-C4' energy: -111.784
flat angles P-C4'-P energy: -70.978
tors. eta vs tors. theta energy: -149.539
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: 4, replica: 2
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -1417.605935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.605935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.218237 (E_RNA)
where:
Base-Base interactions energy: -942.699
where: short stacking energy: -418.482
Base-Backbone interact. energy: 3.735
local terms energy: -479.253901
where:
bonds (distance) C4'-P energy: -85.529
bonds (distance) P-C4' energy: -97.159
flat angles C4'-P-C4' energy: -105.231
flat angles P-C4'-P energy: -74.944
tors. eta vs tors. theta energy: -116.391
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -1331.373384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.373384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.574647 (E_RNA)
where:
Base-Base interactions energy: -886.933
where: short stacking energy: -374.375
Base-Backbone interact. energy: 0.156
local terms energy: -445.797908
where:
bonds (distance) C4'-P energy: -74.080
bonds (distance) P-C4' energy: -90.731
flat angles C4'-P-C4' energy: -96.419
flat angles P-C4'-P energy: -72.354
tors. eta vs tors. theta energy: -112.213
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -1287.013453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.013453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.815105 (E_RNA)
where:
Base-Base interactions energy: -858.897
where: short stacking energy: -379.639
Base-Backbone interact. energy: 1.673
local terms energy: -431.590918
where:
bonds (distance) C4'-P energy: -84.520
bonds (distance) P-C4' energy: -90.417
flat angles C4'-P-C4' energy: -90.435
flat angles P-C4'-P energy: -64.374
tors. eta vs tors. theta energy: -101.846
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -1209.741928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.741928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.061650 (E_RNA)
where:
Base-Base interactions energy: -797.335
where: short stacking energy: -337.168
Base-Backbone interact. energy: 1.252
local terms energy: -414.978554
where:
bonds (distance) C4'-P energy: -91.866
bonds (distance) P-C4' energy: -81.920
flat angles C4'-P-C4' energy: -87.285
flat angles P-C4'-P energy: -58.372
tors. eta vs tors. theta energy: -95.535
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: 9
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -1160.818198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.818198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.911823 (E_RNA)
where:
Base-Base interactions energy: -752.700
where: short stacking energy: -337.986
Base-Backbone interact. energy: -0.511
local terms energy: -409.701185
where:
bonds (distance) C4'-P energy: -99.095
bonds (distance) P-C4' energy: -66.933
flat angles C4'-P-C4' energy: -86.261
flat angles P-C4'-P energy: -60.675
tors. eta vs tors. theta energy: -96.737
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: 9, replica: 4
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -1112.830999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.830999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.594443 (E_RNA)
where:
Base-Base interactions energy: -729.466
where: short stacking energy: -313.240
Base-Backbone interact. energy: 1.887
local terms energy: -387.014894
where:
bonds (distance) C4'-P energy: -96.779
bonds (distance) P-C4' energy: -65.809
flat angles C4'-P-C4' energy: -81.717
flat angles P-C4'-P energy: -58.542
tors. eta vs tors. theta energy: -84.167
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -1056.074973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.074973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.705929 (E_RNA)
where:
Base-Base interactions energy: -703.771
where: short stacking energy: -313.194
Base-Backbone interact. energy: -0.972
local terms energy: -352.962617
where:
bonds (distance) C4'-P energy: -82.554
bonds (distance) P-C4' energy: -65.558
flat angles C4'-P-C4' energy: -71.781
flat angles P-C4'-P energy: -54.151
tors. eta vs tors. theta energy: -78.919
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: 1, replica: 1
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -1716.260413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1716.260413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1717.212477 (E_RNA)
where:
Base-Base interactions energy: -1190.578
where: short stacking energy: -513.646
Base-Backbone interact. energy: -1.564
local terms energy: -525.070538
where:
bonds (distance) C4'-P energy: -99.292
bonds (distance) P-C4' energy: -85.113
flat angles C4'-P-C4' energy: -101.478
flat angles P-C4'-P energy: -75.670
tors. eta vs tors. theta energy: -163.518
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -1674.353663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.353663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.068932 (E_RNA)
where:
Base-Base interactions energy: -1123.291
where: short stacking energy: -503.384
Base-Backbone interact. energy: -0.565
local terms energy: -552.212298
where:
bonds (distance) C4'-P energy: -97.766
bonds (distance) P-C4' energy: -98.525
flat angles C4'-P-C4' energy: -114.376
flat angles P-C4'-P energy: -82.893
tors. eta vs tors. theta energy: -158.652
Dist. restrs. and SS energy: 1.715 (S_DIST_RNA)
chem. 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: -1538.050204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.050204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.323864 (E_RNA)
where:
Base-Base interactions energy: -1015.524
where: short stacking energy: -465.940
Base-Backbone interact. energy: -0.563
local terms energy: -523.236625
where:
bonds (distance) C4'-P energy: -85.489
bonds (distance) P-C4' energy: -104.624
flat angles C4'-P-C4' energy: -110.550
flat angles P-C4'-P energy: -71.552
tors. eta vs tors. theta energy: -151.021
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: 4, replica: 2
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -1391.861453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.861453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.180589 (E_RNA)
where:
Base-Base interactions energy: -915.073
where: short stacking energy: -420.306
Base-Backbone interact. energy: -0.289
local terms energy: -478.819457
where:
bonds (distance) C4'-P energy: -79.807
bonds (distance) P-C4' energy: -91.371
flat angles C4'-P-C4' energy: -109.880
flat angles P-C4'-P energy: -68.015
tors. eta vs tors. theta energy: -129.746
Dist. restrs. and SS energy: 2.319 (S_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: 153
Temperature: 1.100000
Total energy: -1358.035272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.035272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.932615 (E_RNA)
where:
Base-Base interactions energy: -912.546
where: short stacking energy: -405.922
Base-Backbone interact. energy: -1.730
local terms energy: -444.656566
where:
bonds (distance) C4'-P energy: -84.904
bonds (distance) P-C4' energy: -89.776
flat angles C4'-P-C4' energy: -97.613
flat angles P-C4'-P energy: -60.318
tors. eta vs tors. theta energy: -112.046
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: 6, replica: 3
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -1261.576795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.576795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.951739 (E_RNA)
where:
Base-Base interactions energy: -844.541
where: short stacking energy: -345.053
Base-Backbone interact. energy: 3.818
local terms energy: -422.228467
where:
bonds (distance) C4'-P energy: -75.873
bonds (distance) P-C4' energy: -94.603
flat angles C4'-P-C4' energy: -94.883
flat angles P-C4'-P energy: -63.248
tors. eta vs tors. theta energy: -93.622
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: 7, replica: 5
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -1234.835532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.835532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.691215 (E_RNA)
where:
Base-Base interactions energy: -794.384
where: short stacking energy: -352.687
Base-Backbone interact. energy: 2.008
local terms energy: -444.314671
where:
bonds (distance) C4'-P energy: -87.446
bonds (distance) P-C4' energy: -92.016
flat angles C4'-P-C4' energy: -90.840
flat angles P-C4'-P energy: -67.060
tors. eta vs tors. theta energy: -106.953
Dist. restrs. and SS energy: 1.856 (S_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: 153
Temperature: 1.250000
Total energy: -1137.014251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.014251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.177304 (E_RNA)
where:
Base-Base interactions energy: -736.806
where: short stacking energy: -315.234
Base-Backbone interact. energy: -2.687
local terms energy: -398.683774
where:
bonds (distance) C4'-P energy: -74.083
bonds (distance) P-C4' energy: -82.667
flat angles C4'-P-C4' energy: -96.848
flat angles P-C4'-P energy: -52.449
tors. eta vs tors. theta energy: -92.637
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: 9, replica: 9
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -1132.629399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.629399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.952717 (E_RNA)
where:
Base-Base interactions energy: -732.882
where: short stacking energy: -309.689
Base-Backbone interact. energy: -0.938
local terms energy: -400.132782
where:
bonds (distance) C4'-P energy: -78.642
bonds (distance) P-C4' energy: -93.764
flat angles C4'-P-C4' energy: -88.833
flat angles P-C4'-P energy: -55.622
tors. eta vs tors. theta energy: -83.271
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: 6
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -1063.228912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.228912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.975027 (E_RNA)
where:
Base-Base interactions energy: -688.676
where: short stacking energy: -300.073
Base-Backbone interact. energy: -0.285
local terms energy: -376.013223
where:
bonds (distance) C4'-P energy: -82.634
bonds (distance) P-C4' energy: -87.609
flat angles C4'-P-C4' energy: -84.263
flat angles P-C4'-P energy: -43.436
tors. eta vs tors. theta energy: -78.072
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: 1, replica: 1
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -1746.976239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1746.976239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1748.216749 (E_RNA)
where:
Base-Base interactions energy: -1208.756
where: short stacking energy: -507.499
Base-Backbone interact. energy: 0.327
local terms energy: -539.788591
where:
bonds (distance) C4'-P energy: -101.656
bonds (distance) P-C4' energy: -102.642
flat angles C4'-P-C4' energy: -109.996
flat angles P-C4'-P energy: -78.292
tors. eta vs tors. theta energy: -147.203
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: 7
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -1666.941764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.941764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.392038 (E_RNA)
where:
Base-Base interactions energy: -1125.462
where: short stacking energy: -518.243
Base-Backbone interact. energy: -0.889
local terms energy: -542.041149
where:
bonds (distance) C4'-P energy: -91.500
bonds (distance) P-C4' energy: -80.816
flat angles C4'-P-C4' energy: -116.325
flat angles P-C4'-P energy: -90.107
tors. eta vs tors. theta energy: -163.293
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: 3, replica: 10
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -1553.985952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.985952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.653957 (E_RNA)
where:
Base-Base interactions energy: -1060.913
where: short stacking energy: -485.578
Base-Backbone interact. energy: -0.113
local terms energy: -493.627978
where:
bonds (distance) C4'-P energy: -66.797
bonds (distance) P-C4' energy: -82.475
flat angles C4'-P-C4' energy: -105.093
flat angles P-C4'-P energy: -83.718
tors. eta vs tors. theta energy: -155.546
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -1395.970733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.970733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1397.309743 (E_RNA)
where:
Base-Base interactions energy: -940.727
where: short stacking energy: -407.410
Base-Backbone interact. energy: -1.104
local terms energy: -455.478442
where:
bonds (distance) C4'-P energy: -95.697
bonds (distance) P-C4' energy: -94.294
flat angles C4'-P-C4' energy: -97.741
flat angles P-C4'-P energy: -66.575
tors. eta vs tors. theta energy: -101.171
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -1350.667728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.667728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.753945 (E_RNA)
where:
Base-Base interactions energy: -921.131
where: short stacking energy: -376.923
Base-Backbone interact. energy: -0.151
local terms energy: -430.471916
where:
bonds (distance) C4'-P energy: -88.539
bonds (distance) P-C4' energy: -83.124
flat angles C4'-P-C4' energy: -91.445
flat angles P-C4'-P energy: -70.040
tors. eta vs tors. theta energy: -97.323
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: 6, replica: 3
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -1276.755332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.755332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.607136 (E_RNA)
where:
Base-Base interactions energy: -862.600
where: short stacking energy: -361.932
Base-Backbone interact. energy: 0.875
local terms energy: -415.881881
where:
bonds (distance) C4'-P energy: -73.576
bonds (distance) P-C4' energy: -79.735
flat angles C4'-P-C4' energy: -94.013
flat angles P-C4'-P energy: -65.318
tors. eta vs tors. theta energy: -103.240
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: 4
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -1177.555474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.555474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.327891 (E_RNA)
where:
Base-Base interactions energy: -766.650
where: short stacking energy: -349.144
Base-Backbone interact. energy: -1.688
local terms energy: -410.990506
where:
bonds (distance) C4'-P energy: -78.820
bonds (distance) P-C4' energy: -78.998
flat angles C4'-P-C4' energy: -98.067
flat angles P-C4'-P energy: -66.684
tors. eta vs tors. theta energy: -88.422
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: 8, replica: 5
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -1197.045230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.045230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.928843 (E_RNA)
where:
Base-Base interactions energy: -797.109
where: short stacking energy: -352.682
Base-Backbone interact. energy: 2.149
local terms energy: -403.968789
where:
bonds (distance) C4'-P energy: -72.038
bonds (distance) P-C4' energy: -84.964
flat angles C4'-P-C4' energy: -92.420
flat angles P-C4'-P energy: -58.326
tors. eta vs tors. theta energy: -96.221
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -1110.538528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.538528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.682667 (E_RNA)
where:
Base-Base interactions energy: -723.968
where: short stacking energy: -311.946
Base-Backbone interact. energy: 1.957
local terms energy: -389.672039
where:
bonds (distance) C4'-P energy: -81.664
bonds (distance) P-C4' energy: -83.453
flat angles C4'-P-C4' energy: -83.572
flat angles P-C4'-P energy: -59.622
tors. eta vs tors. theta energy: -81.361
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: 10, replica: 6
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -1062.763490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.763490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.017341 (E_RNA)
where:
Base-Base interactions energy: -692.040
where: short stacking energy: -295.683
Base-Backbone interact. energy: -2.202
local terms energy: -369.775794
where:
bonds (distance) C4'-P energy: -80.384
bonds (distance) P-C4' energy: -82.539
flat angles C4'-P-C4' energy: -82.672
flat angles P-C4'-P energy: -44.509
tors. eta vs tors. theta energy: -79.672
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: 1, replica: 1
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -1719.753270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1719.753270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1721.018242 (E_RNA)
where:
Base-Base interactions energy: -1183.316
where: short stacking energy: -525.540
Base-Backbone interact. energy: -0.935
local terms energy: -536.766914
where:
bonds (distance) C4'-P energy: -89.196
bonds (distance) P-C4' energy: -92.548
flat angles C4'-P-C4' energy: -115.968
flat angles P-C4'-P energy: -83.990
tors. eta vs tors. theta energy: -155.065
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: 2, replica: 7
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -1662.465741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.465741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.569530 (E_RNA)
where:
Base-Base interactions energy: -1136.394
where: short stacking energy: -501.241
Base-Backbone interact. energy: -0.912
local terms energy: -526.262981
where:
bonds (distance) C4'-P energy: -100.452
bonds (distance) P-C4' energy: -90.229
flat angles C4'-P-C4' energy: -110.174
flat angles P-C4'-P energy: -70.017
tors. eta vs tors. theta energy: -155.391
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: 155
Temperature: 1.000000
Total energy: -1554.523911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1554.523911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.059732 (E_RNA)
where:
Base-Base interactions energy: -1021.367
where: short stacking energy: -461.955
Base-Backbone interact. energy: -2.134
local terms energy: -533.559048
where:
bonds (distance) C4'-P energy: -90.362
bonds (distance) P-C4' energy: -105.170
flat angles C4'-P-C4' energy: -105.098
flat angles P-C4'-P energy: -73.405
tors. eta vs tors. theta energy: -159.524
Dist. restrs. and SS energy: 2.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -1389.355323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.355323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.218511 (E_RNA)
where:
Base-Base interactions energy: -931.755
where: short stacking energy: -420.707
Base-Backbone interact. energy: -2.391
local terms energy: -457.072502
where:
bonds (distance) C4'-P energy: -80.911
bonds (distance) P-C4' energy: -95.952
flat angles C4'-P-C4' energy: -97.817
flat angles P-C4'-P energy: -72.091
tors. eta vs tors. theta energy: -110.302
Dist. restrs. and SS energy: 1.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -1333.665210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.665210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.868696 (E_RNA)
where:
Base-Base interactions energy: -888.399
where: short stacking energy: -383.915
Base-Backbone interact. energy: -0.470
local terms energy: -446.999857
where:
bonds (distance) C4'-P energy: -91.786
bonds (distance) P-C4' energy: -88.892
flat angles C4'-P-C4' energy: -100.524
flat angles P-C4'-P energy: -58.130
tors. eta vs tors. theta energy: -107.667
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: 6, replica: 3
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -1281.467567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.467567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.075891 (E_RNA)
where:
Base-Base interactions energy: -865.935
where: short stacking energy: -370.019
Base-Backbone interact. energy: 0.768
local terms energy: -416.908980
where:
bonds (distance) C4'-P energy: -96.267
bonds (distance) P-C4' energy: -85.116
flat angles C4'-P-C4' energy: -93.904
flat angles P-C4'-P energy: -50.840
tors. eta vs tors. theta energy: -90.782
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -1232.815672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.815672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.162158 (E_RNA)
where:
Base-Base interactions energy: -803.032
where: short stacking energy: -360.051
Base-Backbone interact. energy: 4.102
local terms energy: -435.232658
where:
bonds (distance) C4'-P energy: -86.783
bonds (distance) P-C4' energy: -80.485
flat angles C4'-P-C4' energy: -99.061
flat angles P-C4'-P energy: -63.996
tors. eta vs tors. theta energy: -104.908
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: 8, replica: 5
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -1263.800135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.800135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.392252 (E_RNA)
where:
Base-Base interactions energy: -832.655
where: short stacking energy: -374.101
Base-Backbone interact. energy: -1.851
local terms energy: -430.886488
where:
bonds (distance) C4'-P energy: -78.711
bonds (distance) P-C4' energy: -101.449
flat angles C4'-P-C4' energy: -95.962
flat angles P-C4'-P energy: -51.228
tors. eta vs tors. theta energy: -103.536
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: 9, replica: 9
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -1097.727123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.727123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.652928 (E_RNA)
where:
Base-Base interactions energy: -729.487
where: short stacking energy: -316.793
Base-Backbone interact. energy: -1.273
local terms energy: -368.892814
where:
bonds (distance) C4'-P energy: -71.315
bonds (distance) P-C4' energy: -78.440
flat angles C4'-P-C4' energy: -82.030
flat angles P-C4'-P energy: -45.261
tors. eta vs tors. theta energy: -91.847
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -1046.921260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.921260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.606617 (E_RNA)
where:
Base-Base interactions energy: -675.458
where: short stacking energy: -287.516
Base-Backbone interact. energy: 3.318
local terms energy: -375.466472
where:
bonds (distance) C4'-P energy: -76.865
bonds (distance) P-C4' energy: -82.008
flat angles C4'-P-C4' energy: -80.723
flat angles P-C4'-P energy: -51.637
tors. eta vs tors. theta energy: -84.234
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: 1, replica: 7
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1696.540900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.540900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.504278 (E_RNA)
where:
Base-Base interactions energy: -1164.776
where: short stacking energy: -531.264
Base-Backbone interact. energy: 0.385
local terms energy: -533.113253
where:
bonds (distance) C4'-P energy: -92.246
bonds (distance) P-C4' energy: -91.539
flat angles C4'-P-C4' energy: -116.243
flat angles P-C4'-P energy: -73.081
tors. eta vs tors. theta energy: -160.003
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: 1
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -1674.452662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.452662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.469692 (E_RNA)
where:
Base-Base interactions energy: -1136.584
where: short stacking energy: -483.863
Base-Backbone interact. energy: -1.106
local terms energy: -537.780375
where:
bonds (distance) C4'-P energy: -100.381
bonds (distance) P-C4' energy: -96.909
flat angles C4'-P-C4' energy: -110.096
flat angles P-C4'-P energy: -75.313
tors. eta vs tors. theta energy: -155.081
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: 156
Temperature: 1.000000
Total energy: -1556.661318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.661318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.031582 (E_RNA)
where:
Base-Base interactions energy: -1051.776
where: short stacking energy: -461.128
Base-Backbone interact. energy: -1.450
local terms energy: -505.805919
where:
bonds (distance) C4'-P energy: -79.011
bonds (distance) P-C4' energy: -95.348
flat angles C4'-P-C4' energy: -110.603
flat angles P-C4'-P energy: -73.999
tors. eta vs tors. theta energy: -146.844
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: 4, replica: 8
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -1402.264951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.264951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.625962 (E_RNA)
where:
Base-Base interactions energy: -965.550
where: short stacking energy: -410.188
Base-Backbone interact. energy: -1.054
local terms energy: -437.022661
where:
bonds (distance) C4'-P energy: -87.190
bonds (distance) P-C4' energy: -68.218
flat angles C4'-P-C4' energy: -108.257
flat angles P-C4'-P energy: -58.193
tors. eta vs tors. theta energy: -115.164
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -1318.078286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.078286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.925719 (E_RNA)
where:
Base-Base interactions energy: -869.197
where: short stacking energy: -379.644
Base-Backbone interact. energy: -2.552
local terms energy: -447.177299
where:
bonds (distance) C4'-P energy: -88.249
bonds (distance) P-C4' energy: -92.977
flat angles C4'-P-C4' energy: -99.543
flat angles P-C4'-P energy: -62.959
tors. eta vs tors. theta energy: -103.449
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: 6, replica: 3
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -1269.159927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.159927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.520452 (E_RNA)
where:
Base-Base interactions energy: -833.593
where: short stacking energy: -364.848
Base-Backbone interact. energy: 1.952
local terms energy: -438.879358
where:
bonds (distance) C4'-P energy: -81.141
bonds (distance) P-C4' energy: -93.640
flat angles C4'-P-C4' energy: -90.926
flat angles P-C4'-P energy: -72.060
tors. eta vs tors. theta energy: -101.112
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -1177.986093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.986093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.833833 (E_RNA)
where:
Base-Base interactions energy: -781.502
where: short stacking energy: -346.701
Base-Backbone interact. energy: -0.943
local terms energy: -397.387871
where:
bonds (distance) C4'-P energy: -64.125
bonds (distance) P-C4' energy: -87.060
flat angles C4'-P-C4' energy: -88.466
flat angles P-C4'-P energy: -56.639
tors. eta vs tors. theta energy: -101.097
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -1211.848322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.848322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.470470 (E_RNA)
where:
Base-Base interactions energy: -832.111
where: short stacking energy: -339.552
Base-Backbone interact. energy: 0.760
local terms energy: -382.119296
where:
bonds (distance) C4'-P energy: -74.311
bonds (distance) P-C4' energy: -82.041
flat angles C4'-P-C4' energy: -89.193
flat angles P-C4'-P energy: -40.080
tors. eta vs tors. theta energy: -96.494
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: 9, replica: 9
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -1080.952502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.952502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.205418 (E_RNA)
where:
Base-Base interactions energy: -733.141
where: short stacking energy: -315.818
Base-Backbone interact. energy: -2.473
local terms energy: -346.591245
where:
bonds (distance) C4'-P energy: -65.078
bonds (distance) P-C4' energy: -69.915
flat angles C4'-P-C4' energy: -72.183
flat angles P-C4'-P energy: -55.245
tors. eta vs tors. theta energy: -84.170
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: 10, replica: 6
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -1063.714493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.714493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.050080 (E_RNA)
where:
Base-Base interactions energy: -715.132
where: short stacking energy: -284.195
Base-Backbone interact. energy: -1.438
local terms energy: -348.479537
where:
bonds (distance) C4'-P energy: -70.954
bonds (distance) P-C4' energy: -60.337
flat angles C4'-P-C4' energy: -89.822
flat angles P-C4'-P energy: -50.309
tors. eta vs tors. theta energy: -77.057
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: 1, replica: 7
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -1728.459410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1728.459410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1729.729317 (E_RNA)
where:
Base-Base interactions energy: -1183.117
where: short stacking energy: -538.387
Base-Backbone interact. energy: -2.789
local terms energy: -543.823696
where:
bonds (distance) C4'-P energy: -95.484
bonds (distance) P-C4' energy: -86.526
flat angles C4'-P-C4' energy: -114.407
flat angles P-C4'-P energy: -83.632
tors. eta vs tors. theta energy: -163.775
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: 2, replica: 1
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -1698.100110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.100110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.505438 (E_RNA)
where:
Base-Base interactions energy: -1167.898
where: short stacking energy: -516.101
Base-Backbone interact. energy: 0.616
local terms energy: -532.223488
where:
bonds (distance) C4'-P energy: -95.124
bonds (distance) P-C4' energy: -103.832
flat angles C4'-P-C4' energy: -97.406
flat angles P-C4'-P energy: -74.004
tors. eta vs tors. theta energy: -161.858
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: 3, replica: 10
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -1544.213513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.213513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1545.619167 (E_RNA)
where:
Base-Base interactions energy: -1031.870
where: short stacking energy: -463.312
Base-Backbone interact. energy: 0.109
local terms energy: -513.858386
where:
bonds (distance) C4'-P energy: -89.225
bonds (distance) P-C4' energy: -92.008
flat angles C4'-P-C4' energy: -106.468
flat angles P-C4'-P energy: -80.700
tors. eta vs tors. theta energy: -145.457
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: 2
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -1355.964540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.964540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.477423 (E_RNA)
where:
Base-Base interactions energy: -913.227
where: short stacking energy: -390.372
Base-Backbone interact. energy: -0.715
local terms energy: -443.535083
where:
bonds (distance) C4'-P energy: -93.698
bonds (distance) P-C4' energy: -96.724
flat angles C4'-P-C4' energy: -100.228
flat angles P-C4'-P energy: -52.348
tors. eta vs tors. theta energy: -100.537
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -1358.741595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.741595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.384910 (E_RNA)
where:
Base-Base interactions energy: -897.080
where: short stacking energy: -378.736
Base-Backbone interact. energy: -1.550
local terms energy: -460.755620
where:
bonds (distance) C4'-P energy: -90.786
bonds (distance) P-C4' energy: -90.655
flat angles C4'-P-C4' energy: -108.584
flat angles P-C4'-P energy: -65.599
tors. eta vs tors. theta energy: -105.132
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -1305.123729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.123729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.294166 (E_RNA)
where:
Base-Base interactions energy: -854.421
where: short stacking energy: -365.578
Base-Backbone interact. energy: -0.711
local terms energy: -451.162521
where:
bonds (distance) C4'-P energy: -83.353
bonds (distance) P-C4' energy: -101.143
flat angles C4'-P-C4' energy: -90.552
flat angles P-C4'-P energy: -64.931
tors. eta vs tors. theta energy: -111.184
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: 7, replica: 4
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -1175.918898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.918898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.886982 (E_RNA)
where:
Base-Base interactions energy: -785.544
where: short stacking energy: -353.803
Base-Backbone interact. energy: -1.210
local terms energy: -392.133128
where:
bonds (distance) C4'-P energy: -77.383
bonds (distance) P-C4' energy: -87.993
flat angles C4'-P-C4' energy: -84.653
flat angles P-C4'-P energy: -55.110
tors. eta vs tors. theta energy: -86.994
Dist. restrs. and SS energy: 2.968 (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: 157
Temperature: 1.250000
Total energy: -1190.586563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.586563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.412112 (E_RNA)
where:
Base-Base interactions energy: -804.217
where: short stacking energy: -358.445
Base-Backbone interact. energy: 0.883
local terms energy: -389.078856
where:
bonds (distance) C4'-P energy: -71.623
bonds (distance) P-C4' energy: -85.605
flat angles C4'-P-C4' energy: -84.678
flat angles P-C4'-P energy: -53.062
tors. eta vs tors. theta energy: -94.111
Dist. restrs. and SS energy: 1.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -1095.781727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.781727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.291607 (E_RNA)
where:
Base-Base interactions energy: -710.204
where: short stacking energy: -291.515
Base-Backbone interact. energy: -2.549
local terms energy: -384.538483
where:
bonds (distance) C4'-P energy: -69.741
bonds (distance) P-C4' energy: -93.204
flat angles C4'-P-C4' energy: -89.522
flat angles P-C4'-P energy: -56.823
tors. eta vs tors. theta energy: -75.249
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: 10, replica: 6
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -1072.480589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.480589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.160797 (E_RNA)
where:
Base-Base interactions energy: -706.059
where: short stacking energy: -289.400
Base-Backbone interact. energy: -0.803
local terms energy: -367.298900
where:
bonds (distance) C4'-P energy: -83.679
bonds (distance) P-C4' energy: -65.197
flat angles C4'-P-C4' energy: -85.072
flat angles P-C4'-P energy: -56.632
tors. eta vs tors. theta energy: -76.718
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -1722.968311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1722.968311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1724.388856 (E_RNA)
where:
Base-Base interactions energy: -1179.605
where: short stacking energy: -519.516
Base-Backbone interact. energy: -0.886
local terms energy: -543.898093
where:
bonds (distance) C4'-P energy: -89.403
bonds (distance) P-C4' energy: -102.673
flat angles C4'-P-C4' energy: -110.191
flat angles P-C4'-P energy: -82.919
tors. eta vs tors. theta energy: -158.712
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: 2, replica: 7
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -1698.570912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.570912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.282004 (E_RNA)
where:
Base-Base interactions energy: -1141.227
where: short stacking energy: -527.107
Base-Backbone interact. energy: -1.844
local terms energy: -556.211200
where:
bonds (distance) C4'-P energy: -104.362
bonds (distance) P-C4' energy: -102.505
flat angles C4'-P-C4' energy: -106.050
flat angles P-C4'-P energy: -75.853
tors. eta vs tors. theta energy: -167.442
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: 10
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -1569.720668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.720668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.417253 (E_RNA)
where:
Base-Base interactions energy: -1062.581
where: short stacking energy: -466.656
Base-Backbone interact. energy: -0.594
local terms energy: -508.242097
where:
bonds (distance) C4'-P energy: -88.127
bonds (distance) P-C4' energy: -92.283
flat angles C4'-P-C4' energy: -114.230
flat angles P-C4'-P energy: -68.536
tors. eta vs tors. theta energy: -145.066
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -1383.065637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1383.065637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.143694 (E_RNA)
where:
Base-Base interactions energy: -913.339
where: short stacking energy: -395.774
Base-Backbone interact. energy: -1.130
local terms energy: -469.675069
where:
bonds (distance) C4'-P energy: -92.862
bonds (distance) P-C4' energy: -98.969
flat angles C4'-P-C4' energy: -95.147
flat angles P-C4'-P energy: -64.276
tors. eta vs tors. theta energy: -118.422
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: 5, replica: 8
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -1359.713994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.713994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.078092 (E_RNA)
where:
Base-Base interactions energy: -909.569
where: short stacking energy: -407.045
Base-Backbone interact. energy: -0.991
local terms energy: -451.518239
where:
bonds (distance) C4'-P energy: -89.467
bonds (distance) P-C4' energy: -83.735
flat angles C4'-P-C4' energy: -103.183
flat angles P-C4'-P energy: -56.525
tors. eta vs tors. theta energy: -118.608
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -1285.306982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.306982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.468899 (E_RNA)
where:
Base-Base interactions energy: -870.663
where: short stacking energy: -367.658
Base-Backbone interact. energy: -2.690
local terms energy: -413.116271
where:
bonds (distance) C4'-P energy: -74.158
bonds (distance) P-C4' energy: -98.899
flat angles C4'-P-C4' energy: -93.949
flat angles P-C4'-P energy: -41.493
tors. eta vs tors. theta energy: -104.618
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: 5
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -1214.067446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.067446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.532712 (E_RNA)
where:
Base-Base interactions energy: -815.078
where: short stacking energy: -334.137
Base-Backbone interact. energy: -3.054
local terms energy: -397.400472
where:
bonds (distance) C4'-P energy: -80.808
bonds (distance) P-C4' energy: -82.969
flat angles C4'-P-C4' energy: -99.274
flat angles P-C4'-P energy: -60.065
tors. eta vs tors. theta energy: -74.284
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: 4
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -1176.761076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.761076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.956294 (E_RNA)
where:
Base-Base interactions energy: -767.090
where: short stacking energy: -344.429
Base-Backbone interact. energy: 1.530
local terms energy: -412.397120
where:
bonds (distance) C4'-P energy: -96.812
bonds (distance) P-C4' energy: -77.772
flat angles C4'-P-C4' energy: -85.866
flat angles P-C4'-P energy: -62.482
tors. eta vs tors. theta energy: -89.465
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: 9, replica: 9
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -1099.911534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.911534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.164074 (E_RNA)
where:
Base-Base interactions energy: -735.317
where: short stacking energy: -332.910
Base-Backbone interact. energy: 2.455
local terms energy: -368.302123
where:
bonds (distance) C4'-P energy: -60.285
bonds (distance) P-C4' energy: -81.320
flat angles C4'-P-C4' energy: -86.899
flat angles P-C4'-P energy: -61.359
tors. eta vs tors. theta energy: -78.438
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: 10, replica: 6
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -1066.373458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.373458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.409741 (E_RNA)
where:
Base-Base interactions energy: -697.320
where: short stacking energy: -289.202
Base-Backbone interact. energy: -0.795
local terms energy: -369.294270
where:
bonds (distance) C4'-P energy: -73.228
bonds (distance) P-C4' energy: -84.374
flat angles C4'-P-C4' energy: -93.946
flat angles P-C4'-P energy: -38.782
tors. eta vs tors. theta energy: -78.964
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: 1, replica: 1
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -1736.679126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1736.679126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1737.024084 (E_RNA)
where:
Base-Base interactions energy: -1197.997
where: short stacking energy: -507.649
Base-Backbone interact. energy: -0.898
local terms energy: -538.129567
where:
bonds (distance) C4'-P energy: -88.746
bonds (distance) P-C4' energy: -106.108
flat angles C4'-P-C4' energy: -105.355
flat angles P-C4'-P energy: -77.801
tors. eta vs tors. theta energy: -160.119
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -1659.442949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.442949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.773528 (E_RNA)
where:
Base-Base interactions energy: -1125.375
where: short stacking energy: -509.564
Base-Backbone interact. energy: -0.139
local terms energy: -535.258981
where:
bonds (distance) C4'-P energy: -96.189
bonds (distance) P-C4' energy: -96.463
flat angles C4'-P-C4' energy: -105.700
flat angles P-C4'-P energy: -71.689
tors. eta vs tors. theta energy: -165.218
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: 3, replica: 10
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -1531.782666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.782666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.797692 (E_RNA)
where:
Base-Base interactions energy: -1018.194
where: short stacking energy: -457.599
Base-Backbone interact. energy: -1.213
local terms energy: -513.390829
where:
bonds (distance) C4'-P energy: -97.608
bonds (distance) P-C4' energy: -88.082
flat angles C4'-P-C4' energy: -114.684
flat angles P-C4'-P energy: -72.352
tors. eta vs tors. theta energy: -140.664
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -1418.056839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.056839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.685096 (E_RNA)
where:
Base-Base interactions energy: -954.495
where: short stacking energy: -435.173
Base-Backbone interact. energy: -1.156
local terms energy: -463.033603
where:
bonds (distance) C4'-P energy: -83.704
bonds (distance) P-C4' energy: -81.257
flat angles C4'-P-C4' energy: -90.488
flat angles P-C4'-P energy: -74.764
tors. eta vs tors. theta energy: -132.822
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -1367.947954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.947954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.991872 (E_RNA)
where:
Base-Base interactions energy: -919.425
where: short stacking energy: -393.171
Base-Backbone interact. energy: -0.861
local terms energy: -448.706329
where:
bonds (distance) C4'-P energy: -90.523
bonds (distance) P-C4' energy: -94.459
flat angles C4'-P-C4' energy: -95.873
flat angles P-C4'-P energy: -60.010
tors. eta vs tors. theta energy: -107.842
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: 3
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -1306.236003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.236003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.301769 (E_RNA)
where:
Base-Base interactions energy: -876.096
where: short stacking energy: -394.782
Base-Backbone interact. energy: -1.389
local terms energy: -429.816145
where:
bonds (distance) C4'-P energy: -86.194
bonds (distance) P-C4' energy: -79.965
flat angles C4'-P-C4' energy: -92.499
flat angles P-C4'-P energy: -61.561
tors. eta vs tors. theta energy: -109.597
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -1228.982638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.982638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.232509 (E_RNA)
where:
Base-Base interactions energy: -824.271
where: short stacking energy: -361.240
Base-Backbone interact. energy: -1.603
local terms energy: -404.358470
where:
bonds (distance) C4'-P energy: -70.471
bonds (distance) P-C4' energy: -90.201
flat angles C4'-P-C4' energy: -86.451
flat angles P-C4'-P energy: -59.299
tors. eta vs tors. theta energy: -97.936
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: 4
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -1119.575929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.575929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.647430 (E_RNA)
where:
Base-Base interactions energy: -732.794
where: short stacking energy: -331.105
Base-Backbone interact. energy: -0.631
local terms energy: -387.222935
where:
bonds (distance) C4'-P energy: -82.082
bonds (distance) P-C4' energy: -85.716
flat angles C4'-P-C4' energy: -84.461
flat angles P-C4'-P energy: -50.661
tors. eta vs tors. theta energy: -84.303
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: 9, replica: 9
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -1112.446071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.446071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.058735 (E_RNA)
where:
Base-Base interactions energy: -742.646
where: short stacking energy: -306.367
Base-Backbone interact. energy: -2.179
local terms energy: -369.233341
where:
bonds (distance) C4'-P energy: -88.262
bonds (distance) P-C4' energy: -71.792
flat angles C4'-P-C4' energy: -84.058
flat angles P-C4'-P energy: -45.896
tors. eta vs tors. theta energy: -79.226
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: 10, replica: 6
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -1075.012405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.012405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.251863 (E_RNA)
where:
Base-Base interactions energy: -677.445
where: short stacking energy: -288.724
Base-Backbone interact. energy: 4.012
local terms energy: -402.819005
where:
bonds (distance) C4'-P energy: -84.076
bonds (distance) P-C4' energy: -88.319
flat angles C4'-P-C4' energy: -90.066
flat angles P-C4'-P energy: -63.624
tors. eta vs tors. theta energy: -76.734
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -1771.809859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1771.809859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1772.453665 (E_RNA)
where:
Base-Base interactions energy: -1204.833
where: short stacking energy: -528.792
Base-Backbone interact. energy: -0.751
local terms energy: -566.870230
where:
bonds (distance) C4'-P energy: -96.545
bonds (distance) P-C4' energy: -103.123
flat angles C4'-P-C4' energy: -116.045
flat angles P-C4'-P energy: -82.226
tors. eta vs tors. theta energy: -168.931
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: 2, replica: 7
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -1640.978325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.978325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1641.815714 (E_RNA)
where:
Base-Base interactions energy: -1100.388
where: short stacking energy: -481.366
Base-Backbone interact. energy: -4.338
local terms energy: -537.089214
where:
bonds (distance) C4'-P energy: -94.604
bonds (distance) P-C4' energy: -99.495
flat angles C4'-P-C4' energy: -110.852
flat angles P-C4'-P energy: -81.354
tors. eta vs tors. theta energy: -150.785
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: 3, replica: 10
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -1560.587129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1560.587129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.008728 (E_RNA)
where:
Base-Base interactions energy: -1046.361
where: short stacking energy: -470.188
Base-Backbone interact. energy: -0.445
local terms energy: -515.202239
where:
bonds (distance) C4'-P energy: -93.280
bonds (distance) P-C4' energy: -91.321
flat angles C4'-P-C4' energy: -105.101
flat angles P-C4'-P energy: -76.719
tors. eta vs tors. theta energy: -148.781
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: 4, replica: 2
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -1431.909101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1431.909101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.540047 (E_RNA)
where:
Base-Base interactions energy: -956.705
where: short stacking energy: -413.591
Base-Backbone interact. energy: -0.215
local terms energy: -475.619949
where:
bonds (distance) C4'-P energy: -77.442
bonds (distance) P-C4' energy: -91.408
flat angles C4'-P-C4' energy: -102.556
flat angles P-C4'-P energy: -72.940
tors. eta vs tors. theta energy: -131.274
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: 8
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -1360.888893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.888893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.687733 (E_RNA)
where:
Base-Base interactions energy: -900.166
where: short stacking energy: -403.785
Base-Backbone interact. energy: 2.622
local terms energy: -464.143228
where:
bonds (distance) C4'-P energy: -83.181
bonds (distance) P-C4' energy: -88.207
flat angles C4'-P-C4' energy: -108.578
flat angles P-C4'-P energy: -63.867
tors. eta vs tors. theta energy: -120.309
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -1291.578926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.578926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.342465 (E_RNA)
where:
Base-Base interactions energy: -868.649
where: short stacking energy: -373.634
Base-Backbone interact. energy: -1.541
local terms energy: -424.152861
where:
bonds (distance) C4'-P energy: -96.166
bonds (distance) P-C4' energy: -83.970
flat angles C4'-P-C4' energy: -89.789
flat angles P-C4'-P energy: -52.155
tors. eta vs tors. theta energy: -102.073
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: 7, replica: 5
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -1253.663839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.663839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.065602 (E_RNA)
where:
Base-Base interactions energy: -841.624
where: short stacking energy: -366.829
Base-Backbone interact. energy: 0.926
local terms energy: -415.367103
where:
bonds (distance) C4'-P energy: -83.368
bonds (distance) P-C4' energy: -71.194
flat angles C4'-P-C4' energy: -94.344
flat angles P-C4'-P energy: -55.527
tors. eta vs tors. theta energy: -110.934
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: 8, replica: 4
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -1116.565549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.565549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.424787 (E_RNA)
where:
Base-Base interactions energy: -708.591
where: short stacking energy: -287.049
Base-Backbone interact. energy: -1.864
local terms energy: -407.970459
where:
bonds (distance) C4'-P energy: -89.726
bonds (distance) P-C4' energy: -85.087
flat angles C4'-P-C4' energy: -87.813
flat angles P-C4'-P energy: -63.284
tors. eta vs tors. theta energy: -82.061
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: 9, replica: 6
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -1088.378221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.378221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.329635 (E_RNA)
where:
Base-Base interactions energy: -717.902
where: short stacking energy: -313.537
Base-Backbone interact. energy: 0.652
local terms energy: -374.079633
where:
bonds (distance) C4'-P energy: -81.289
bonds (distance) P-C4' energy: -95.557
flat angles C4'-P-C4' energy: -81.422
flat angles P-C4'-P energy: -49.367
tors. eta vs tors. theta energy: -66.445
Dist. restrs. and SS energy: 2.951 (S_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: 160
Temperature: 1.350000
Total energy: -1094.947811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.947811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.879849 (E_RNA)
where:
Base-Base interactions energy: -731.763
where: short stacking energy: -306.881
Base-Backbone interact. energy: -0.019
local terms energy: -364.097177
where:
bonds (distance) C4'-P energy: -82.571
bonds (distance) P-C4' energy: -71.305
flat angles C4'-P-C4' energy: -75.549
flat angles P-C4'-P energy: -53.926
tors. eta vs tors. theta energy: -80.746
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: 1, replica: 1
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -1735.141074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1735.141074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1735.935321 (E_RNA)
where:
Base-Base interactions energy: -1187.627
where: short stacking energy: -501.426
Base-Backbone interact. energy: -0.957
local terms energy: -547.351574
where:
bonds (distance) C4'-P energy: -93.206
bonds (distance) P-C4' energy: -105.424
flat angles C4'-P-C4' energy: -116.509
flat angles P-C4'-P energy: -80.377
tors. eta vs tors. theta energy: -151.836
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: 7
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -1668.256646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.256646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.591896 (E_RNA)
where:
Base-Base interactions energy: -1137.079
where: short stacking energy: -508.848
Base-Backbone interact. energy: -1.348
local terms energy: -531.165248
where:
bonds (distance) C4'-P energy: -96.274
bonds (distance) P-C4' energy: -99.895
flat angles C4'-P-C4' energy: -110.128
flat angles P-C4'-P energy: -66.394
tors. eta vs tors. theta energy: -158.475
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: 161
Temperature: 1.000000
Total energy: -1543.331913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.331913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.127488 (E_RNA)
where:
Base-Base interactions energy: -1041.247
where: short stacking energy: -468.948
Base-Backbone interact. energy: -1.467
local terms energy: -501.413371
where:
bonds (distance) C4'-P energy: -93.970
bonds (distance) P-C4' energy: -80.879
flat angles C4'-P-C4' energy: -108.404
flat angles P-C4'-P energy: -69.971
tors. eta vs tors. theta energy: -148.189
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -1398.069344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1398.069344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1399.457218 (E_RNA)
where:
Base-Base interactions energy: -930.713
where: short stacking energy: -426.464
Base-Backbone interact. energy: 5.235
local terms energy: -473.979875
where:
bonds (distance) C4'-P energy: -99.493
bonds (distance) P-C4' energy: -90.857
flat angles C4'-P-C4' energy: -103.602
flat angles P-C4'-P energy: -58.216
tors. eta vs tors. theta energy: -121.811
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: 5, replica: 8
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -1377.184176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.184176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.263242 (E_RNA)
where:
Base-Base interactions energy: -916.525
where: short stacking energy: -395.903
Base-Backbone interact. energy: 1.704
local terms energy: -464.442374
where:
bonds (distance) C4'-P energy: -89.710
bonds (distance) P-C4' energy: -88.507
flat angles C4'-P-C4' energy: -101.374
flat angles P-C4'-P energy: -70.438
tors. eta vs tors. theta energy: -114.413
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: 6, replica: 3
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -1272.345292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.345292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.546683 (E_RNA)
where:
Base-Base interactions energy: -845.755
where: short stacking energy: -339.815
Base-Backbone interact. energy: 0.799
local terms energy: -428.590773
where:
bonds (distance) C4'-P energy: -80.057
bonds (distance) P-C4' energy: -93.212
flat angles C4'-P-C4' energy: -89.941
flat angles P-C4'-P energy: -62.656
tors. eta vs tors. theta energy: -102.724
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: 7, replica: 5
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -1205.092451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.092451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.116606 (E_RNA)
where:
Base-Base interactions energy: -810.810
where: short stacking energy: -349.755
Base-Backbone interact. energy: 3.792
local terms energy: -399.098241
where:
bonds (distance) C4'-P energy: -79.018
bonds (distance) P-C4' energy: -95.976
flat angles C4'-P-C4' energy: -90.532
flat angles P-C4'-P energy: -51.378
tors. eta vs tors. theta energy: -82.194
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: 8, replica: 4
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -1123.659136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.659136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.214958 (E_RNA)
where:
Base-Base interactions energy: -713.507
where: short stacking energy: -320.425
Base-Backbone interact. energy: -1.413
local terms energy: -410.295120
where:
bonds (distance) C4'-P energy: -73.577
bonds (distance) P-C4' energy: -90.247
flat angles C4'-P-C4' energy: -102.178
flat angles P-C4'-P energy: -57.539
tors. eta vs tors. theta energy: -86.754
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: 9, replica: 6
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -1103.348523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.348523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.958201 (E_RNA)
where:
Base-Base interactions energy: -708.598
where: short stacking energy: -312.418
Base-Backbone interact. energy: 7.597
local terms energy: -403.956981
where:
bonds (distance) C4'-P energy: -86.054
bonds (distance) P-C4' energy: -76.841
flat angles C4'-P-C4' energy: -89.686
flat angles P-C4'-P energy: -63.129
tors. eta vs tors. theta energy: -88.247
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: 9
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -1120.691723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.691723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.018658 (E_RNA)
where:
Base-Base interactions energy: -747.339
where: short stacking energy: -312.803
Base-Backbone interact. energy: -0.662
local terms energy: -374.017776
where:
bonds (distance) C4'-P energy: -85.147
bonds (distance) P-C4' energy: -79.947
flat angles C4'-P-C4' energy: -89.423
flat angles P-C4'-P energy: -45.218
tors. eta vs tors. theta energy: -74.282
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: 1, replica: 1
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -1751.322289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1751.322289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1753.103809 (E_RNA)
where:
Base-Base interactions energy: -1212.901
where: short stacking energy: -527.580
Base-Backbone interact. energy: -0.119
local terms energy: -540.083694
where:
bonds (distance) C4'-P energy: -90.186
bonds (distance) P-C4' energy: -92.245
flat angles C4'-P-C4' energy: -108.575
flat angles P-C4'-P energy: -82.960
tors. eta vs tors. theta energy: -166.119
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: 7
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -1676.275101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.275101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.540053 (E_RNA)
where:
Base-Base interactions energy: -1123.476
where: short stacking energy: -499.097
Base-Backbone interact. energy: -0.956
local terms energy: -554.108017
where:
bonds (distance) C4'-P energy: -103.694
bonds (distance) P-C4' energy: -98.818
flat angles C4'-P-C4' energy: -112.828
flat angles P-C4'-P energy: -71.141
tors. eta vs tors. theta energy: -167.627
Dist. restrs. and SS energy: 2.265 (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: 162
Temperature: 1.000000
Total energy: -1516.266209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.266209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.075463 (E_RNA)
where:
Base-Base interactions energy: -1030.217
where: short stacking energy: -456.599
Base-Backbone interact. energy: -1.708
local terms energy: -486.149972
where:
bonds (distance) C4'-P energy: -82.062
bonds (distance) P-C4' energy: -80.998
flat angles C4'-P-C4' energy: -108.530
flat angles P-C4'-P energy: -76.731
tors. eta vs tors. theta energy: -137.828
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: 4, replica: 2
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -1413.049015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.049015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.947868 (E_RNA)
where:
Base-Base interactions energy: -941.536
where: short stacking energy: -436.542
Base-Backbone interact. energy: -2.942
local terms energy: -470.470491
where:
bonds (distance) C4'-P energy: -94.453
bonds (distance) P-C4' energy: -90.576
flat angles C4'-P-C4' energy: -100.062
flat angles P-C4'-P energy: -56.286
tors. eta vs tors. theta energy: -129.093
Dist. restrs. and SS energy: 1.899 (S_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: 162
Temperature: 1.100000
Total energy: -1330.761293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.761293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.596226 (E_RNA)
where:
Base-Base interactions energy: -869.929
where: short stacking energy: -373.274
Base-Backbone interact. energy: -1.166
local terms energy: -462.500544
where:
bonds (distance) C4'-P energy: -100.317
bonds (distance) P-C4' energy: -89.058
flat angles C4'-P-C4' energy: -100.455
flat angles P-C4'-P energy: -63.231
tors. eta vs tors. theta energy: -109.440
Dist. restrs. and SS energy: 2.835 (S_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: -1287.827573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.827573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.782313 (E_RNA)
where:
Base-Base interactions energy: -865.589
where: short stacking energy: -386.744
Base-Backbone interact. energy: 1.259
local terms energy: -425.451889
where:
bonds (distance) C4'-P energy: -82.924
bonds (distance) P-C4' energy: -97.024
flat angles C4'-P-C4' energy: -85.303
flat angles P-C4'-P energy: -50.939
tors. eta vs tors. theta energy: -109.262
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: 7, replica: 5
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -1243.275886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.275886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.490948 (E_RNA)
where:
Base-Base interactions energy: -812.339
where: short stacking energy: -346.527
Base-Backbone interact. energy: -2.253
local terms energy: -429.898216
where:
bonds (distance) C4'-P energy: -71.210
bonds (distance) P-C4' energy: -90.559
flat angles C4'-P-C4' energy: -104.096
flat angles P-C4'-P energy: -66.753
tors. eta vs tors. theta energy: -97.280
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: 4
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -1120.839915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.839915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.628309 (E_RNA)
where:
Base-Base interactions energy: -727.990
where: short stacking energy: -329.964
Base-Backbone interact. energy: -0.791
local terms energy: -393.846671
where:
bonds (distance) C4'-P energy: -71.811
bonds (distance) P-C4' energy: -72.850
flat angles C4'-P-C4' energy: -104.683
flat angles P-C4'-P energy: -59.703
tors. eta vs tors. theta energy: -84.799
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -1082.763698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.763698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.287449 (E_RNA)
where:
Base-Base interactions energy: -739.651
where: short stacking energy: -304.472
Base-Backbone interact. energy: 1.757
local terms energy: -346.392910
where:
bonds (distance) C4'-P energy: -68.261
bonds (distance) P-C4' energy: -85.000
flat angles C4'-P-C4' energy: -74.692
flat angles P-C4'-P energy: -50.359
tors. eta vs tors. theta energy: -68.082
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: 162
Temperature: 1.350000
Total energy: -1052.865528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.865528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.791617 (E_RNA)
where:
Base-Base interactions energy: -708.757
where: short stacking energy: -281.572
Base-Backbone interact. energy: -1.582
local terms energy: -344.452761
where:
bonds (distance) C4'-P energy: -77.709
bonds (distance) P-C4' energy: -80.169
flat angles C4'-P-C4' energy: -81.448
flat angles P-C4'-P energy: -43.092
tors. eta vs tors. theta energy: -62.035
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: 1, replica: 1
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -1752.605898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1752.605898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1754.380911 (E_RNA)
where:
Base-Base interactions energy: -1210.319
where: short stacking energy: -533.742
Base-Backbone interact. energy: -1.129
local terms energy: -542.932999
where:
bonds (distance) C4'-P energy: -93.399
bonds (distance) P-C4' energy: -103.549
flat angles C4'-P-C4' energy: -105.507
flat angles P-C4'-P energy: -79.473
tors. eta vs tors. theta energy: -161.004
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: 2, replica: 7
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -1689.451898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.451898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.878308 (E_RNA)
where:
Base-Base interactions energy: -1143.279
where: short stacking energy: -493.141
Base-Backbone interact. energy: -0.706
local terms energy: -546.892731
where:
bonds (distance) C4'-P energy: -88.766
bonds (distance) P-C4' energy: -97.241
flat angles C4'-P-C4' energy: -108.817
flat angles P-C4'-P energy: -83.081
tors. eta vs tors. theta energy: -168.988
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: 3, replica: 10
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -1552.635683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.635683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1553.598733 (E_RNA)
where:
Base-Base interactions energy: -1059.564
where: short stacking energy: -458.443
Base-Backbone interact. energy: -0.463
local terms energy: -493.571805
where:
bonds (distance) C4'-P energy: -78.008
bonds (distance) P-C4' energy: -100.859
flat angles C4'-P-C4' energy: -104.822
flat angles P-C4'-P energy: -69.020
tors. eta vs tors. theta energy: -140.863
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: 4, replica: 2
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -1444.190028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1444.190028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.530566 (E_RNA)
where:
Base-Base interactions energy: -985.135
where: short stacking energy: -423.165
Base-Backbone interact. energy: -0.451
local terms energy: -459.945225
where:
bonds (distance) C4'-P energy: -80.018
bonds (distance) P-C4' energy: -78.076
flat angles C4'-P-C4' energy: -103.587
flat angles P-C4'-P energy: -65.092
tors. eta vs tors. theta energy: -133.171
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -1366.170154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.170154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.611314 (E_RNA)
where:
Base-Base interactions energy: -898.079
where: short stacking energy: -389.781
Base-Backbone interact. energy: 2.633
local terms energy: -471.165079
where:
bonds (distance) C4'-P energy: -89.570
bonds (distance) P-C4' energy: -89.271
flat angles C4'-P-C4' energy: -104.216
flat angles P-C4'-P energy: -65.303
tors. eta vs tors. theta energy: -122.805
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: 163
Temperature: 1.150000
Total energy: -1306.274733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.274733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.042946 (E_RNA)
where:
Base-Base interactions energy: -863.129
where: short stacking energy: -369.628
Base-Backbone interact. energy: -1.292
local terms energy: -442.622440
where:
bonds (distance) C4'-P energy: -79.648
bonds (distance) P-C4' energy: -90.237
flat angles C4'-P-C4' energy: -83.248
flat angles P-C4'-P energy: -70.027
tors. eta vs tors. theta energy: -119.462
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: 7, replica: 5
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -1254.086601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.086601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.211607 (E_RNA)
where:
Base-Base interactions energy: -838.462
where: short stacking energy: -373.689
Base-Backbone interact. energy: 0.829
local terms energy: -419.579107
where:
bonds (distance) C4'-P energy: -90.511
bonds (distance) P-C4' energy: -74.199
flat angles C4'-P-C4' energy: -84.532
flat angles P-C4'-P energy: -67.748
tors. eta vs tors. theta energy: -102.589
Dist. restrs. and SS energy: 3.125 (S_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: 163
Temperature: 1.250000
Total energy: -1105.502323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.502323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.829411 (E_RNA)
where:
Base-Base interactions energy: -721.049
where: short stacking energy: -325.391
Base-Backbone interact. energy: -1.912
local terms energy: -383.868374
where:
bonds (distance) C4'-P energy: -65.387
bonds (distance) P-C4' energy: -77.647
flat angles C4'-P-C4' energy: -93.399
flat angles P-C4'-P energy: -55.975
tors. eta vs tors. theta energy: -91.460
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -1075.359572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.359572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.537672 (E_RNA)
where:
Base-Base interactions energy: -714.962
where: short stacking energy: -301.856
Base-Backbone interact. energy: -2.121
local terms energy: -359.454346
where:
bonds (distance) C4'-P energy: -61.084
bonds (distance) P-C4' energy: -79.716
flat angles C4'-P-C4' energy: -90.407
flat angles P-C4'-P energy: -53.911
tors. eta vs tors. theta energy: -74.337
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: 10, replica: 6
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -1054.549158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.549158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.849842 (E_RNA)
where:
Base-Base interactions energy: -715.527
where: short stacking energy: -308.537
Base-Backbone interact. energy: -1.929
local terms energy: -338.393267
where:
bonds (distance) C4'-P energy: -56.422
bonds (distance) P-C4' energy: -84.430
flat angles C4'-P-C4' energy: -77.004
flat angles P-C4'-P energy: -44.897
tors. eta vs tors. theta energy: -75.641
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: 1, replica: 1
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -1763.299184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1763.299184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1764.545221 (E_RNA)
where:
Base-Base interactions energy: -1229.288
where: short stacking energy: -533.823
Base-Backbone interact. energy: -0.743
local terms energy: -534.514225
where:
bonds (distance) C4'-P energy: -96.555
bonds (distance) P-C4' energy: -92.514
flat angles C4'-P-C4' energy: -118.097
flat angles P-C4'-P energy: -65.458
tors. eta vs tors. theta energy: -161.890
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: 2, replica: 7
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -1672.066525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.066525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.243900 (E_RNA)
where:
Base-Base interactions energy: -1135.422
where: short stacking energy: -509.767
Base-Backbone interact. energy: -2.086
local terms energy: -536.735985
where:
bonds (distance) C4'-P energy: -87.243
bonds (distance) P-C4' energy: -103.454
flat angles C4'-P-C4' energy: -112.826
flat angles P-C4'-P energy: -70.425
tors. eta vs tors. theta energy: -162.788
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: 3, replica: 10
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -1523.645501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.645501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.629080 (E_RNA)
where:
Base-Base interactions energy: -1036.430
where: short stacking energy: -458.795
Base-Backbone interact. energy: -1.284
local terms energy: -486.915696
where:
bonds (distance) C4'-P energy: -74.801
bonds (distance) P-C4' energy: -100.697
flat angles C4'-P-C4' energy: -105.813
flat angles P-C4'-P energy: -69.338
tors. eta vs tors. theta energy: -136.266
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: 4, replica: 2
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -1408.231793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.231793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.658548 (E_RNA)
where:
Base-Base interactions energy: -954.062
where: short stacking energy: -425.351
Base-Backbone interact. energy: -0.188
local terms energy: -456.408122
where:
bonds (distance) C4'-P energy: -90.549
bonds (distance) P-C4' energy: -76.102
flat angles C4'-P-C4' energy: -100.817
flat angles P-C4'-P energy: -59.896
tors. eta vs tors. theta energy: -129.043
Dist. restrs. and SS energy: 2.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -1337.521279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.521279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.638372 (E_RNA)
where:
Base-Base interactions energy: -869.694
where: short stacking energy: -362.048
Base-Backbone interact. energy: -1.396
local terms energy: -467.548724
where:
bonds (distance) C4'-P energy: -95.300
bonds (distance) P-C4' energy: -97.020
flat angles C4'-P-C4' energy: -100.286
flat angles P-C4'-P energy: -68.082
tors. eta vs tors. theta energy: -106.861
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: 8
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -1293.889694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.889694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.672991 (E_RNA)
where:
Base-Base interactions energy: -874.588
where: short stacking energy: -388.004
Base-Backbone interact. energy: -1.911
local terms energy: -418.173761
where:
bonds (distance) C4'-P energy: -85.212
bonds (distance) P-C4' energy: -73.865
flat angles C4'-P-C4' energy: -87.841
flat angles P-C4'-P energy: -66.709
tors. eta vs tors. theta energy: -104.546
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -1223.954193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.954193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.761477 (E_RNA)
where:
Base-Base interactions energy: -824.112
where: short stacking energy: -343.471
Base-Backbone interact. energy: 2.148
local terms energy: -403.796829
where:
bonds (distance) C4'-P energy: -83.353
bonds (distance) P-C4' energy: -79.403
flat angles C4'-P-C4' energy: -89.028
flat angles P-C4'-P energy: -60.327
tors. eta vs tors. theta energy: -91.686
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: 8, replica: 4
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -1137.850485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.850485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.535136 (E_RNA)
where:
Base-Base interactions energy: -712.879
where: short stacking energy: -315.019
Base-Backbone interact. energy: -0.842
local terms energy: -424.814170
where:
bonds (distance) C4'-P energy: -73.595
bonds (distance) P-C4' energy: -98.031
flat angles C4'-P-C4' energy: -104.333
flat angles P-C4'-P energy: -60.165
tors. eta vs tors. theta energy: -88.689
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: 9, replica: 9
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -1101.347365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.347365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.411010 (E_RNA)
where:
Base-Base interactions energy: -741.830
where: short stacking energy: -322.281
Base-Backbone interact. energy: 4.309
local terms energy: -364.890104
where:
bonds (distance) C4'-P energy: -83.807
bonds (distance) P-C4' energy: -77.599
flat angles C4'-P-C4' energy: -86.708
flat angles P-C4'-P energy: -38.134
tors. eta vs tors. theta energy: -78.643
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: 6
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -1045.215981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.215981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.383715 (E_RNA)
where:
Base-Base interactions energy: -673.692
where: short stacking energy: -285.038
Base-Backbone interact. energy: -2.034
local terms energy: -372.657690
where:
bonds (distance) C4'-P energy: -81.153
bonds (distance) P-C4' energy: -77.469
flat angles C4'-P-C4' energy: -85.530
flat angles P-C4'-P energy: -64.807
tors. eta vs tors. theta energy: -63.699
Dist. restrs. and SS energy: 3.168 (S_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: 165
Temperature: 0.900000
Total energy: -1726.382247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1726.382247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1729.473928 (E_RNA)
where:
Base-Base interactions energy: -1205.650
where: short stacking energy: -517.271
Base-Backbone interact. energy: -0.911
local terms energy: -522.913466
where:
bonds (distance) C4'-P energy: -88.708
bonds (distance) P-C4' energy: -96.534
flat angles C4'-P-C4' energy: -114.947
flat angles P-C4'-P energy: -68.295
tors. eta vs tors. theta energy: -154.430
Dist. restrs. and SS energy: 3.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -1650.420093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.420093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.586068 (E_RNA)
where:
Base-Base interactions energy: -1123.298
where: short stacking energy: -520.808
Base-Backbone interact. energy: -1.761
local terms energy: -526.527309
where:
bonds (distance) C4'-P energy: -86.588
bonds (distance) P-C4' energy: -89.783
flat angles C4'-P-C4' energy: -111.011
flat angles P-C4'-P energy: -79.544
tors. eta vs tors. theta energy: -159.601
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: 165
Temperature: 1.000000
Total energy: -1564.679955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1564.679955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.902621 (E_RNA)
where:
Base-Base interactions energy: -1059.019
where: short stacking energy: -483.190
Base-Backbone interact. energy: 1.302
local terms energy: -507.185567
where:
bonds (distance) C4'-P energy: -91.901
bonds (distance) P-C4' energy: -89.764
flat angles C4'-P-C4' energy: -103.630
flat angles P-C4'-P energy: -77.038
tors. eta vs tors. theta energy: -144.852
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -1442.446679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.446679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.910640 (E_RNA)
where:
Base-Base interactions energy: -971.484
where: short stacking energy: -445.182
Base-Backbone interact. energy: -1.273
local terms energy: -471.153570
where:
bonds (distance) C4'-P energy: -70.392
bonds (distance) P-C4' energy: -93.757
flat angles C4'-P-C4' energy: -110.507
flat angles P-C4'-P energy: -69.058
tors. eta vs tors. theta energy: -127.439
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: 5, replica: 3
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -1341.440327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.440327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.139782 (E_RNA)
where:
Base-Base interactions energy: -885.690
where: short stacking energy: -397.900
Base-Backbone interact. energy: -1.326
local terms energy: -455.123583
where:
bonds (distance) C4'-P energy: -101.005
bonds (distance) P-C4' energy: -86.967
flat angles C4'-P-C4' energy: -86.871
flat angles P-C4'-P energy: -64.031
tors. eta vs tors. theta energy: -116.250
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: 8
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -1295.305222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.305222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.180380 (E_RNA)
where:
Base-Base interactions energy: -886.680
where: short stacking energy: -363.803
Base-Backbone interact. energy: 1.184
local terms energy: -410.684880
where:
bonds (distance) C4'-P energy: -82.622
bonds (distance) P-C4' energy: -78.825
flat angles C4'-P-C4' energy: -90.118
flat angles P-C4'-P energy: -53.434
tors. eta vs tors. theta energy: -105.686
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -1216.664672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.664672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.126784 (E_RNA)
where:
Base-Base interactions energy: -818.855
where: short stacking energy: -345.054
Base-Backbone interact. energy: 0.041
local terms energy: -399.312601
where:
bonds (distance) C4'-P energy: -78.633
bonds (distance) P-C4' energy: -76.164
flat angles C4'-P-C4' energy: -94.749
flat angles P-C4'-P energy: -55.963
tors. eta vs tors. theta energy: -93.803
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: 8, replica: 4
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -1153.895959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.895959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.764931 (E_RNA)
where:
Base-Base interactions energy: -756.639
where: short stacking energy: -313.938
Base-Backbone interact. energy: -2.441
local terms energy: -396.684651
where:
bonds (distance) C4'-P energy: -75.477
bonds (distance) P-C4' energy: -76.125
flat angles C4'-P-C4' energy: -88.418
flat angles P-C4'-P energy: -71.029
tors. eta vs tors. theta energy: -85.635
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: 9, replica: 9
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -1070.348461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.348461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.347170 (E_RNA)
where:
Base-Base interactions energy: -718.599
where: short stacking energy: -299.016
Base-Backbone interact. energy: 2.716
local terms energy: -356.463205
where:
bonds (distance) C4'-P energy: -74.337
bonds (distance) P-C4' energy: -83.186
flat angles C4'-P-C4' energy: -80.240
flat angles P-C4'-P energy: -40.858
tors. eta vs tors. theta energy: -77.841
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: 10, replica: 6
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -1067.774881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.774881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.759737 (E_RNA)
where:
Base-Base interactions energy: -695.186
where: short stacking energy: -303.087
Base-Backbone interact. energy: -0.532
local terms energy: -374.040882
where:
bonds (distance) C4'-P energy: -74.457
bonds (distance) P-C4' energy: -62.020
flat angles C4'-P-C4' energy: -99.988
flat angles P-C4'-P energy: -58.774
tors. eta vs tors. theta energy: -78.802
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: 7
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -1709.352006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.352006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.524625 (E_RNA)
where:
Base-Base interactions energy: -1177.849
where: short stacking energy: -518.601
Base-Backbone interact. energy: -0.528
local terms energy: -532.147381
where:
bonds (distance) C4'-P energy: -84.229
bonds (distance) P-C4' energy: -99.515
flat angles C4'-P-C4' energy: -108.158
flat angles P-C4'-P energy: -82.478
tors. eta vs tors. theta energy: -157.767
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: 1
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -1698.399807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.399807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.588983 (E_RNA)
where:
Base-Base interactions energy: -1158.079
where: short stacking energy: -510.409
Base-Backbone interact. energy: -0.608
local terms energy: -540.901449
where:
bonds (distance) C4'-P energy: -94.947
bonds (distance) P-C4' energy: -95.821
flat angles C4'-P-C4' energy: -118.363
flat angles P-C4'-P energy: -80.730
tors. eta vs tors. theta energy: -151.041
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: 3, replica: 10
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -1566.503507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1566.503507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.714648 (E_RNA)
where:
Base-Base interactions energy: -1078.215
where: short stacking energy: -494.847
Base-Backbone interact. energy: -0.623
local terms energy: -488.875799
where:
bonds (distance) C4'-P energy: -94.206
bonds (distance) P-C4' energy: -86.312
flat angles C4'-P-C4' energy: -100.907
flat angles P-C4'-P energy: -63.923
tors. eta vs tors. theta energy: -143.528
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: 4, replica: 2
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -1390.170342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.170342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.495926 (E_RNA)
where:
Base-Base interactions energy: -952.334
where: short stacking energy: -419.702
Base-Backbone interact. energy: -0.832
local terms energy: -438.329695
where:
bonds (distance) C4'-P energy: -75.566
bonds (distance) P-C4' energy: -77.483
flat angles C4'-P-C4' energy: -112.954
flat angles P-C4'-P energy: -63.574
tors. eta vs tors. theta energy: -108.753
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: 5, replica: 8
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -1342.605246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.605246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.809384 (E_RNA)
where:
Base-Base interactions energy: -892.935
where: short stacking energy: -385.393
Base-Backbone interact. energy: -0.265
local terms energy: -451.609059
where:
bonds (distance) C4'-P energy: -85.981
bonds (distance) P-C4' energy: -93.996
flat angles C4'-P-C4' energy: -105.541
flat angles P-C4'-P energy: -55.472
tors. eta vs tors. theta energy: -110.619
Dist. restrs. and SS energy: 2.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -1319.787760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.787760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.671214 (E_RNA)
where:
Base-Base interactions energy: -873.987
where: short stacking energy: -381.412
Base-Backbone interact. energy: -1.663
local terms energy: -445.020980
where:
bonds (distance) C4'-P energy: -91.102
bonds (distance) P-C4' energy: -89.854
flat angles C4'-P-C4' energy: -87.482
flat angles P-C4'-P energy: -66.047
tors. eta vs tors. theta energy: -110.536
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: 5
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -1258.747660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.747660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.984795 (E_RNA)
where:
Base-Base interactions energy: -834.932
where: short stacking energy: -355.948
Base-Backbone interact. energy: -1.434
local terms energy: -423.618376
where:
bonds (distance) C4'-P energy: -65.519
bonds (distance) P-C4' energy: -90.384
flat angles C4'-P-C4' energy: -98.319
flat angles P-C4'-P energy: -60.343
tors. eta vs tors. theta energy: -109.053
Dist. restrs. and SS energy: 1.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -1142.325538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.325538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.184043 (E_RNA)
where:
Base-Base interactions energy: -746.614
where: short stacking energy: -343.621
Base-Backbone interact. energy: -1.563
local terms energy: -396.007670
where:
bonds (distance) C4'-P energy: -78.251
bonds (distance) P-C4' energy: -77.711
flat angles C4'-P-C4' energy: -90.635
flat angles P-C4'-P energy: -58.720
tors. eta vs tors. theta energy: -90.690
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: 9, replica: 6
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -1057.897749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.897749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.614740 (E_RNA)
where:
Base-Base interactions energy: -697.703
where: short stacking energy: -300.052
Base-Backbone interact. energy: -0.756
local terms energy: -361.155793
where:
bonds (distance) C4'-P energy: -84.804
bonds (distance) P-C4' energy: -67.682
flat angles C4'-P-C4' energy: -81.404
flat angles P-C4'-P energy: -50.786
tors. eta vs tors. theta energy: -76.479
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: 10, replica: 9
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -1056.921264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.921264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.184169 (E_RNA)
where:
Base-Base interactions energy: -710.881
where: short stacking energy: -290.485
Base-Backbone interact. energy: 1.607
local terms energy: -349.909743
where:
bonds (distance) C4'-P energy: -79.191
bonds (distance) P-C4' energy: -85.108
flat angles C4'-P-C4' energy: -71.755
flat angles P-C4'-P energy: -45.706
tors. eta vs tors. theta energy: -68.151
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: 1, replica: 7
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -1752.828900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1752.828900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1753.907454 (E_RNA)
where:
Base-Base interactions energy: -1193.325
where: short stacking energy: -540.063
Base-Backbone interact. energy: -1.139
local terms energy: -559.443325
where:
bonds (distance) C4'-P energy: -86.139
bonds (distance) P-C4' energy: -100.850
flat angles C4'-P-C4' energy: -109.181
flat angles P-C4'-P energy: -88.036
tors. eta vs tors. theta energy: -175.238
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -1695.048331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.048331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1696.530500 (E_RNA)
where:
Base-Base interactions energy: -1164.682
where: short stacking energy: -473.443
Base-Backbone interact. energy: -0.647
local terms energy: -531.201674
where:
bonds (distance) C4'-P energy: -95.942
bonds (distance) P-C4' energy: -93.714
flat angles C4'-P-C4' energy: -113.750
flat angles P-C4'-P energy: -78.666
tors. eta vs tors. theta energy: -149.129
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: 3, replica: 10
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -1537.943235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.943235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.547310 (E_RNA)
where:
Base-Base interactions energy: -1057.504
where: short stacking energy: -483.184
Base-Backbone interact. energy: -2.640
local terms energy: -478.403557
where:
bonds (distance) C4'-P energy: -74.991
bonds (distance) P-C4' energy: -84.797
flat angles C4'-P-C4' energy: -112.880
flat angles P-C4'-P energy: -61.528
tors. eta vs tors. theta energy: -144.208
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: 2
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -1378.055741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1378.055741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.349522 (E_RNA)
where:
Base-Base interactions energy: -924.741
where: short stacking energy: -436.103
Base-Backbone interact. energy: -0.906
local terms energy: -455.701963
where:
bonds (distance) C4'-P energy: -102.536
bonds (distance) P-C4' energy: -89.313
flat angles C4'-P-C4' energy: -94.800
flat angles P-C4'-P energy: -45.335
tors. eta vs tors. theta energy: -123.718
Dist. restrs. and SS energy: 3.294 (S_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: 167
Temperature: 1.100000
Total energy: -1322.117052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.117052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.302133 (E_RNA)
where:
Base-Base interactions energy: -875.755
where: short stacking energy: -380.712
Base-Backbone interact. energy: 0.428
local terms energy: -448.975731
where:
bonds (distance) C4'-P energy: -87.389
bonds (distance) P-C4' energy: -80.093
flat angles C4'-P-C4' energy: -100.554
flat angles P-C4'-P energy: -63.448
tors. eta vs tors. theta energy: -117.491
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -1313.157341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.157341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.883499 (E_RNA)
where:
Base-Base interactions energy: -887.700
where: short stacking energy: -391.108
Base-Backbone interact. energy: -0.387
local terms energy: -426.797095
where:
bonds (distance) C4'-P energy: -78.284
bonds (distance) P-C4' energy: -86.260
flat angles C4'-P-C4' energy: -95.081
flat angles P-C4'-P energy: -53.303
tors. eta vs tors. theta energy: -113.870
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: 7, replica: 3
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -1269.576687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.576687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.762395 (E_RNA)
where:
Base-Base interactions energy: -873.941
where: short stacking energy: -359.154
Base-Backbone interact. energy: -0.367
local terms energy: -396.454310
where:
bonds (distance) C4'-P energy: -63.158
bonds (distance) P-C4' energy: -75.090
flat angles C4'-P-C4' energy: -94.093
flat angles P-C4'-P energy: -60.381
tors. eta vs tors. theta energy: -103.732
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: 8, replica: 4
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -1161.015300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.015300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.225743 (E_RNA)
where:
Base-Base interactions energy: -766.557
where: short stacking energy: -342.953
Base-Backbone interact. energy: -1.961
local terms energy: -393.707866
where:
bonds (distance) C4'-P energy: -78.723
bonds (distance) P-C4' energy: -84.201
flat angles C4'-P-C4' energy: -80.308
flat angles P-C4'-P energy: -58.829
tors. eta vs tors. theta energy: -91.648
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -1078.834797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.834797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.537810 (E_RNA)
where:
Base-Base interactions energy: -701.793
where: short stacking energy: -309.072
Base-Backbone interact. energy: 0.682
local terms energy: -380.425958
where:
bonds (distance) C4'-P energy: -52.124
bonds (distance) P-C4' energy: -94.265
flat angles C4'-P-C4' energy: -85.292
flat angles P-C4'-P energy: -64.920
tors. eta vs tors. theta energy: -83.825
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: 10, replica: 9
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -1036.278564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.278564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.935721 (E_RNA)
where:
Base-Base interactions energy: -690.169
where: short stacking energy: -276.873
Base-Backbone interact. energy: 2.624
local terms energy: -350.391058
where:
bonds (distance) C4'-P energy: -77.412
bonds (distance) P-C4' energy: -80.662
flat angles C4'-P-C4' energy: -71.048
flat angles P-C4'-P energy: -56.241
tors. eta vs tors. theta energy: -65.028
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1728.585659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1728.585659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1730.538700 (E_RNA)
where:
Base-Base interactions energy: -1199.275
where: short stacking energy: -531.459
Base-Backbone interact. energy: -1.392
local terms energy: -529.871513
where:
bonds (distance) C4'-P energy: -85.365
bonds (distance) P-C4' energy: -90.653
flat angles C4'-P-C4' energy: -113.675
flat angles P-C4'-P energy: -71.861
tors. eta vs tors. theta energy: -168.318
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: 2, replica: 1
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -1695.047457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.047457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1695.879918 (E_RNA)
where:
Base-Base interactions energy: -1164.034
where: short stacking energy: -507.163
Base-Backbone interact. energy: 1.293
local terms energy: -533.139151
where:
bonds (distance) C4'-P energy: -97.707
bonds (distance) P-C4' energy: -88.089
flat angles C4'-P-C4' energy: -112.320
flat angles P-C4'-P energy: -75.018
tors. eta vs tors. theta energy: -160.006
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: 3, replica: 10
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -1577.978235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.978235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1579.373207 (E_RNA)
where:
Base-Base interactions energy: -1093.129
where: short stacking energy: -493.605
Base-Backbone interact. energy: -3.251
local terms energy: -482.992390
where:
bonds (distance) C4'-P energy: -84.395
bonds (distance) P-C4' energy: -81.801
flat angles C4'-P-C4' energy: -88.714
flat angles P-C4'-P energy: -76.137
tors. eta vs tors. theta energy: -151.945
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: 4, replica: 2
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -1382.970648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.970648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.450994 (E_RNA)
where:
Base-Base interactions energy: -930.844
where: short stacking energy: -421.206
Base-Backbone interact. energy: -3.644
local terms energy: -448.963450
where:
bonds (distance) C4'-P energy: -85.679
bonds (distance) P-C4' energy: -91.167
flat angles C4'-P-C4' energy: -89.929
flat angles P-C4'-P energy: -66.274
tors. eta vs tors. theta energy: -115.914
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -1333.816994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.816994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.962663 (E_RNA)
where:
Base-Base interactions energy: -882.000
where: short stacking energy: -392.164
Base-Backbone interact. energy: -2.735
local terms energy: -450.227731
where:
bonds (distance) C4'-P energy: -81.756
bonds (distance) P-C4' energy: -101.041
flat angles C4'-P-C4' energy: -86.670
flat angles P-C4'-P energy: -64.904
tors. eta vs tors. theta energy: -115.858
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: 168
Temperature: 1.150000
Total energy: -1273.213829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.213829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.830226 (E_RNA)
where:
Base-Base interactions energy: -853.151
where: short stacking energy: -362.873
Base-Backbone interact. energy: -1.016
local terms energy: -419.663212
where:
bonds (distance) C4'-P energy: -94.565
bonds (distance) P-C4' energy: -79.959
flat angles C4'-P-C4' energy: -90.431
flat angles P-C4'-P energy: -47.603
tors. eta vs tors. theta energy: -107.105
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: 4
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -1190.862021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.862021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.884438 (E_RNA)
where:
Base-Base interactions energy: -793.065
where: short stacking energy: -351.314
Base-Backbone interact. energy: 0.641
local terms energy: -399.459927
where:
bonds (distance) C4'-P energy: -80.174
bonds (distance) P-C4' energy: -79.126
flat angles C4'-P-C4' energy: -83.825
flat angles P-C4'-P energy: -62.734
tors. eta vs tors. theta energy: -93.602
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: 8, replica: 3
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -1213.432650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.432650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.588413 (E_RNA)
where:
Base-Base interactions energy: -813.579
where: short stacking energy: -362.460
Base-Backbone interact. energy: 1.569
local terms energy: -402.578447
where:
bonds (distance) C4'-P energy: -70.200
bonds (distance) P-C4' energy: -73.498
flat angles C4'-P-C4' energy: -100.160
flat angles P-C4'-P energy: -58.439
tors. eta vs tors. theta energy: -100.282
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: 6
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -1092.040756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.040756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.090827 (E_RNA)
where:
Base-Base interactions energy: -701.143
where: short stacking energy: -293.459
Base-Backbone interact. energy: -0.463
local terms energy: -391.485612
where:
bonds (distance) C4'-P energy: -73.221
bonds (distance) P-C4' energy: -97.476
flat angles C4'-P-C4' energy: -98.052
flat angles P-C4'-P energy: -44.378
tors. eta vs tors. theta energy: -78.359
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -1039.148398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.148398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.011377 (E_RNA)
where:
Base-Base interactions energy: -719.157
where: short stacking energy: -311.321
Base-Backbone interact. energy: -0.643
local terms energy: -322.211199
where:
bonds (distance) C4'-P energy: -74.372
bonds (distance) P-C4' energy: -54.830
flat angles C4'-P-C4' energy: -65.594
flat angles P-C4'-P energy: -58.435
tors. eta vs tors. theta energy: -68.980
Dist. restrs. and SS energy: 2.863 (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: 7
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -1729.865767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1729.865767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1731.257380 (E_RNA)
where:
Base-Base interactions energy: -1178.164
where: short stacking energy: -512.548
Base-Backbone interact. energy: -0.295
local terms energy: -552.798546
where:
bonds (distance) C4'-P energy: -95.836
bonds (distance) P-C4' energy: -102.658
flat angles C4'-P-C4' energy: -106.623
flat angles P-C4'-P energy: -76.505
tors. eta vs tors. theta energy: -171.176
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: 1
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -1731.361018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1731.361018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1731.921273 (E_RNA)
where:
Base-Base interactions energy: -1190.003
where: short stacking energy: -527.514
Base-Backbone interact. energy: -0.807
local terms energy: -541.111212
where:
bonds (distance) C4'-P energy: -100.996
bonds (distance) P-C4' energy: -92.546
flat angles C4'-P-C4' energy: -118.082
flat angles P-C4'-P energy: -74.391
tors. eta vs tors. theta energy: -155.096
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: 3, replica: 10
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -1566.511357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1566.511357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.502277 (E_RNA)
where:
Base-Base interactions energy: -1056.645
where: short stacking energy: -433.176
Base-Backbone interact. energy: -1.198
local terms energy: -509.659970
where:
bonds (distance) C4'-P energy: -101.320
bonds (distance) P-C4' energy: -96.215
flat angles C4'-P-C4' energy: -110.264
flat angles P-C4'-P energy: -69.038
tors. eta vs tors. theta energy: -132.823
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: 8
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -1359.113564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.113564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.133981 (E_RNA)
where:
Base-Base interactions energy: -904.748
where: short stacking energy: -389.389
Base-Backbone interact. energy: -1.096
local terms energy: -455.289988
where:
bonds (distance) C4'-P energy: -92.822
bonds (distance) P-C4' energy: -89.282
flat angles C4'-P-C4' energy: -100.517
flat angles P-C4'-P energy: -63.093
tors. eta vs tors. theta energy: -109.576
Dist. restrs. and SS energy: 2.020 (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: 2
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -1341.460163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.460163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.046313 (E_RNA)
where:
Base-Base interactions energy: -889.132
where: short stacking energy: -381.047
Base-Backbone interact. energy: -0.664
local terms energy: -452.250103
where:
bonds (distance) C4'-P energy: -86.963
bonds (distance) P-C4' energy: -86.745
flat angles C4'-P-C4' energy: -99.587
flat angles P-C4'-P energy: -59.430
tors. eta vs tors. theta energy: -119.525
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -1285.268956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.268956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.918324 (E_RNA)
where:
Base-Base interactions energy: -846.697
where: short stacking energy: -355.550
Base-Backbone interact. energy: 0.167
local terms energy: -439.388620
where:
bonds (distance) C4'-P energy: -77.608
bonds (distance) P-C4' energy: -88.047
flat angles C4'-P-C4' energy: -97.263
flat angles P-C4'-P energy: -70.055
tors. eta vs tors. theta energy: -106.416
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -1175.989701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.989701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.772236 (E_RNA)
where:
Base-Base interactions energy: -780.761
where: short stacking energy: -335.231
Base-Backbone interact. energy: 0.222
local terms energy: -397.233415
where:
bonds (distance) C4'-P energy: -76.534
bonds (distance) P-C4' energy: -70.258
flat angles C4'-P-C4' energy: -98.552
flat angles P-C4'-P energy: -58.255
tors. eta vs tors. theta energy: -93.635
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: 8, replica: 3
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -1136.096485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.096485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.448703 (E_RNA)
where:
Base-Base interactions energy: -737.095
where: short stacking energy: -319.949
Base-Backbone interact. energy: 2.101
local terms energy: -403.454081
where:
bonds (distance) C4'-P energy: -72.664
bonds (distance) P-C4' energy: -93.140
flat angles C4'-P-C4' energy: -87.374
flat angles P-C4'-P energy: -64.645
tors. eta vs tors. theta energy: -85.632
Dist. restrs. and SS energy: 2.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -1119.568030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.568030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.902663 (E_RNA)
where:
Base-Base interactions energy: -734.958
where: short stacking energy: -316.866
Base-Backbone interact. energy: 0.100
local terms energy: -387.044378
where:
bonds (distance) C4'-P energy: -75.381
bonds (distance) P-C4' energy: -80.730
flat angles C4'-P-C4' energy: -95.792
flat angles P-C4'-P energy: -42.042
tors. eta vs tors. theta energy: -93.099
Dist. restrs. and SS energy: 2.335 (S_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: 169
Temperature: 1.350000
Total energy: -1085.226271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.226271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.211749 (E_RNA)
where:
Base-Base interactions energy: -718.655
where: short stacking energy: -299.248
Base-Backbone interact. energy: 0.349
local terms energy: -368.905824
where:
bonds (distance) C4'-P energy: -78.108
bonds (distance) P-C4' energy: -81.704
flat angles C4'-P-C4' energy: -75.786
flat angles P-C4'-P energy: -53.482
tors. eta vs tors. theta energy: -79.825
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: 7
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -1728.092374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1728.092374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1729.104593 (E_RNA)
where:
Base-Base interactions energy: -1158.546
where: short stacking energy: -541.980
Base-Backbone interact. energy: -3.028
local terms energy: -567.530440
where:
bonds (distance) C4'-P energy: -96.406
bonds (distance) P-C4' energy: -106.057
flat angles C4'-P-C4' energy: -118.961
flat angles P-C4'-P energy: -79.639
tors. eta vs tors. theta energy: -166.467
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: 1
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -1706.510061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.510061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.026331 (E_RNA)
where:
Base-Base interactions energy: -1162.346
where: short stacking energy: -508.265
Base-Backbone interact. energy: -2.289
local terms energy: -542.391298
where:
bonds (distance) C4'-P energy: -91.715
bonds (distance) P-C4' energy: -95.990
flat angles C4'-P-C4' energy: -120.010
flat angles P-C4'-P energy: -81.517
tors. eta vs tors. theta energy: -153.160
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -1574.132850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1574.132850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1575.406719 (E_RNA)
where:
Base-Base interactions energy: -1054.384
where: short stacking energy: -451.993
Base-Backbone interact. energy: -2.256
local terms energy: -518.766126
where:
bonds (distance) C4'-P energy: -87.745
bonds (distance) P-C4' energy: -99.186
flat angles C4'-P-C4' energy: -108.167
flat angles P-C4'-P energy: -75.667
tors. eta vs tors. theta energy: -148.000
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: 4, replica: 8
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -1365.448493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.448493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.690349 (E_RNA)
where:
Base-Base interactions energy: -917.064
where: short stacking energy: -423.523
Base-Backbone interact. energy: -1.174
local terms energy: -448.451624
where:
bonds (distance) C4'-P energy: -94.560
bonds (distance) P-C4' energy: -96.725
flat angles C4'-P-C4' energy: -84.824
flat angles P-C4'-P energy: -62.609
tors. eta vs tors. theta energy: -109.734
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: 5, replica: 2
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -1356.796432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.796432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.751040 (E_RNA)
where:
Base-Base interactions energy: -905.204
where: short stacking energy: -404.180
Base-Backbone interact. energy: -0.404
local terms energy: -453.142676
where:
bonds (distance) C4'-P energy: -94.557
bonds (distance) P-C4' energy: -80.589
flat angles C4'-P-C4' energy: -97.039
flat angles P-C4'-P energy: -64.494
tors. eta vs tors. theta energy: -116.463
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: 6, replica: 5
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -1267.583680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.583680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.855912 (E_RNA)
where:
Base-Base interactions energy: -825.348
where: short stacking energy: -362.645
Base-Backbone interact. energy: -2.158
local terms energy: -441.349923
where:
bonds (distance) C4'-P energy: -77.085
bonds (distance) P-C4' energy: -91.066
flat angles C4'-P-C4' energy: -92.171
flat angles P-C4'-P energy: -67.268
tors. eta vs tors. theta energy: -113.760
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: 7, replica: 4
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -1171.763080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.763080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.547180 (E_RNA)
where:
Base-Base interactions energy: -799.035
where: short stacking energy: -350.758
Base-Backbone interact. energy: 3.847
local terms energy: -377.359178
where:
bonds (distance) C4'-P energy: -87.424
bonds (distance) P-C4' energy: -79.429
flat angles C4'-P-C4' energy: -76.045
flat angles P-C4'-P energy: -51.150
tors. eta vs tors. theta energy: -83.311
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -1164.738651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.738651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.105057 (E_RNA)
where:
Base-Base interactions energy: -754.049
where: short stacking energy: -341.739
Base-Backbone interact. energy: -2.070
local terms energy: -409.985701
where:
bonds (distance) C4'-P energy: -82.183
bonds (distance) P-C4' energy: -84.861
flat angles C4'-P-C4' energy: -95.704
flat angles P-C4'-P energy: -58.699
tors. eta vs tors. theta energy: -88.539
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: 6
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -1133.610881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.610881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.333816 (E_RNA)
where:
Base-Base interactions energy: -740.944
where: short stacking energy: -319.453
Base-Backbone interact. energy: -0.508
local terms energy: -392.882264
where:
bonds (distance) C4'-P energy: -76.155
bonds (distance) P-C4' energy: -69.603
flat angles C4'-P-C4' energy: -89.417
flat angles P-C4'-P energy: -63.971
tors. eta vs tors. theta energy: -93.737
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: 10, replica: 9
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -1043.547296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.547296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.474007 (E_RNA)
where:
Base-Base interactions energy: -686.030
where: short stacking energy: -308.515
Base-Backbone interact. energy: -2.418
local terms energy: -357.025981
where:
bonds (distance) C4'-P energy: -72.808
bonds (distance) P-C4' energy: -68.325
flat angles C4'-P-C4' energy: -89.117
flat angles P-C4'-P energy: -50.427
tors. eta vs tors. theta energy: -76.349
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: 1, replica: 7
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -1738.854847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1738.854847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1739.447593 (E_RNA)
where:
Base-Base interactions energy: -1186.612
where: short stacking energy: -537.922
Base-Backbone interact. energy: -3.807
local terms energy: -549.028620
where:
bonds (distance) C4'-P energy: -105.282
bonds (distance) P-C4' energy: -87.334
flat angles C4'-P-C4' energy: -111.640
flat angles P-C4'-P energy: -80.674
tors. eta vs tors. theta energy: -164.099
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -1719.613503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1719.613503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1720.378315 (E_RNA)
where:
Base-Base interactions energy: -1195.023
where: short stacking energy: -500.996
Base-Backbone interact. energy: -1.681
local terms energy: -523.674942
where:
bonds (distance) C4'-P energy: -86.286
bonds (distance) P-C4' energy: -93.947
flat angles C4'-P-C4' energy: -106.071
flat angles P-C4'-P energy: -79.098
tors. eta vs tors. theta energy: -158.273
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: 3, replica: 10
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -1563.885507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.885507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.346562 (E_RNA)
where:
Base-Base interactions energy: -1054.534
where: short stacking energy: -493.047
Base-Backbone interact. energy: -1.241
local terms energy: -508.571490
where:
bonds (distance) C4'-P energy: -95.320
bonds (distance) P-C4' energy: -83.886
flat angles C4'-P-C4' energy: -108.926
flat angles P-C4'-P energy: -72.918
tors. eta vs tors. theta energy: -147.521
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: 4, replica: 2
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -1386.446248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.446248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.117514 (E_RNA)
where:
Base-Base interactions energy: -916.584
where: short stacking energy: -406.606
Base-Backbone interact. energy: -4.558
local terms energy: -466.975644
where:
bonds (distance) C4'-P energy: -87.623
bonds (distance) P-C4' energy: -95.573
flat angles C4'-P-C4' energy: -105.952
flat angles P-C4'-P energy: -70.018
tors. eta vs tors. theta energy: -107.810
Dist. restrs. and SS energy: 1.671 (S_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: 171
Temperature: 1.100000
Total energy: -1340.047683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.047683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.608708 (E_RNA)
where:
Base-Base interactions energy: -896.128
where: short stacking energy: -401.362
Base-Backbone interact. energy: 0.701
local terms energy: -445.181708
where:
bonds (distance) C4'-P energy: -86.578
bonds (distance) P-C4' energy: -88.657
flat angles C4'-P-C4' energy: -96.983
flat angles P-C4'-P energy: -63.228
tors. eta vs tors. theta energy: -109.735
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -1273.293326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.293326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.623753 (E_RNA)
where:
Base-Base interactions energy: -876.536
where: short stacking energy: -386.687
Base-Backbone interact. energy: -1.299
local terms energy: -397.788955
where:
bonds (distance) C4'-P energy: -68.967
bonds (distance) P-C4' energy: -80.753
flat angles C4'-P-C4' energy: -83.591
flat angles P-C4'-P energy: -59.689
tors. eta vs tors. theta energy: -104.789
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: 7, replica: 4
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -1187.244578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.244578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.824926 (E_RNA)
where:
Base-Base interactions energy: -795.355
where: short stacking energy: -364.728
Base-Backbone interact. energy: 0.590
local terms energy: -394.060466
where:
bonds (distance) C4'-P energy: -82.811
bonds (distance) P-C4' energy: -68.663
flat angles C4'-P-C4' energy: -94.047
flat angles P-C4'-P energy: -46.963
tors. eta vs tors. theta energy: -101.576
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -1143.918864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.918864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.294381 (E_RNA)
where:
Base-Base interactions energy: -759.401
where: short stacking energy: -337.766
Base-Backbone interact. energy: 1.589
local terms energy: -387.482228
where:
bonds (distance) C4'-P energy: -72.513
bonds (distance) P-C4' energy: -61.210
flat angles C4'-P-C4' energy: -97.758
flat angles P-C4'-P energy: -62.228
tors. eta vs tors. theta energy: -93.774
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: 6
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -1091.808483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.808483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.802770 (E_RNA)
where:
Base-Base interactions energy: -742.338
where: short stacking energy: -319.638
Base-Backbone interact. energy: -0.085
local terms energy: -351.380081
where:
bonds (distance) C4'-P energy: -60.968
bonds (distance) P-C4' energy: -73.487
flat angles C4'-P-C4' energy: -97.677
flat angles P-C4'-P energy: -37.939
tors. eta vs tors. theta energy: -81.309
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -1020.624501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.624501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.890904 (E_RNA)
where:
Base-Base interactions energy: -683.735
where: short stacking energy: -301.367
Base-Backbone interact. energy: -1.198
local terms energy: -336.957770
where:
bonds (distance) C4'-P energy: -78.338
bonds (distance) P-C4' energy: -60.981
flat angles C4'-P-C4' energy: -73.111
flat angles P-C4'-P energy: -47.617
tors. eta vs tors. theta energy: -76.911
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: 7
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -1706.577673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.577673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.936183 (E_RNA)
where:
Base-Base interactions energy: -1160.039
where: short stacking energy: -504.074
Base-Backbone interact. energy: -1.214
local terms energy: -546.683350
where:
bonds (distance) C4'-P energy: -101.073
bonds (distance) P-C4' energy: -99.111
flat angles C4'-P-C4' energy: -113.201
flat angles P-C4'-P energy: -74.568
tors. eta vs tors. theta energy: -158.730
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: 2, replica: 1
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -1701.576051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.576051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.061695 (E_RNA)
where:
Base-Base interactions energy: -1185.991
where: short stacking energy: -525.157
Base-Backbone interact. energy: -2.122
local terms energy: -513.948565
where:
bonds (distance) C4'-P energy: -85.000
bonds (distance) P-C4' energy: -100.907
flat angles C4'-P-C4' energy: -105.477
flat angles P-C4'-P energy: -62.846
tors. eta vs tors. theta energy: -159.720
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -1563.274294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.274294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.485986 (E_RNA)
where:
Base-Base interactions energy: -1053.167
where: short stacking energy: -471.341
Base-Backbone interact. energy: -0.892
local terms energy: -510.427259
where:
bonds (distance) C4'-P energy: -89.746
bonds (distance) P-C4' energy: -87.392
flat angles C4'-P-C4' energy: -111.312
flat angles P-C4'-P energy: -73.453
tors. eta vs tors. theta energy: -148.524
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: 4, replica: 2
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -1385.701487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.701487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.135120 (E_RNA)
where:
Base-Base interactions energy: -921.815
where: short stacking energy: -398.666
Base-Backbone interact. energy: -1.576
local terms energy: -462.744190
where:
bonds (distance) C4'-P energy: -86.931
bonds (distance) P-C4' energy: -83.191
flat angles C4'-P-C4' energy: -99.216
flat angles P-C4'-P energy: -71.656
tors. eta vs tors. theta energy: -121.751
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: 5, replica: 5
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -1333.785798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.785798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.447981 (E_RNA)
where:
Base-Base interactions energy: -884.177
where: short stacking energy: -391.445
Base-Backbone interact. energy: -0.146
local terms energy: -451.125111
where:
bonds (distance) C4'-P energy: -84.291
bonds (distance) P-C4' energy: -89.001
flat angles C4'-P-C4' energy: -100.188
flat angles P-C4'-P energy: -59.120
tors. eta vs tors. theta energy: -118.525
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: 6, replica: 8
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -1259.931134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.931134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.912780 (E_RNA)
where:
Base-Base interactions energy: -831.603
where: short stacking energy: -367.549
Base-Backbone interact. energy: -1.806
local terms energy: -428.503903
where:
bonds (distance) C4'-P energy: -77.941
bonds (distance) P-C4' energy: -95.002
flat angles C4'-P-C4' energy: -101.607
flat angles P-C4'-P energy: -51.270
tors. eta vs tors. theta energy: -102.684
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: 7, replica: 4
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -1216.018726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.018726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.182815 (E_RNA)
where:
Base-Base interactions energy: -799.018
where: short stacking energy: -348.499
Base-Backbone interact. energy: -0.194
local terms energy: -418.970478
where:
bonds (distance) C4'-P energy: -85.823
bonds (distance) P-C4' energy: -79.284
flat angles C4'-P-C4' energy: -97.393
flat angles P-C4'-P energy: -58.783
tors. eta vs tors. theta energy: -97.688
Dist. restrs. and SS energy: 2.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -1165.217220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.217220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.496178 (E_RNA)
where:
Base-Base interactions energy: -762.001
where: short stacking energy: -318.661
Base-Backbone interact. energy: -0.914
local terms energy: -403.581592
where:
bonds (distance) C4'-P energy: -91.987
bonds (distance) P-C4' energy: -80.767
flat angles C4'-P-C4' energy: -88.841
flat angles P-C4'-P energy: -60.730
tors. eta vs tors. theta energy: -81.256
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -1107.261629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.261629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.425701 (E_RNA)
where:
Base-Base interactions energy: -733.120
where: short stacking energy: -316.349
Base-Backbone interact. energy: 2.762
local terms energy: -378.066861
where:
bonds (distance) C4'-P energy: -66.906
bonds (distance) P-C4' energy: -74.462
flat angles C4'-P-C4' energy: -86.394
flat angles P-C4'-P energy: -59.128
tors. eta vs tors. theta energy: -91.176
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: 10, replica: 9
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -993.762254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.762254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.006245 (E_RNA)
where:
Base-Base interactions energy: -645.157
where: short stacking energy: -286.891
Base-Backbone interact. energy: -1.216
local terms energy: -349.632979
where:
bonds (distance) C4'-P energy: -76.678
bonds (distance) P-C4' energy: -89.514
flat angles C4'-P-C4' energy: -77.360
flat angles P-C4'-P energy: -42.596
tors. eta vs tors. theta energy: -63.486
Dist. restrs. and SS energy: 2.244 (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: 7
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -1726.780193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1726.780193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1727.244219 (E_RNA)
where:
Base-Base interactions energy: -1166.127
where: short stacking energy: -510.826
Base-Backbone interact. energy: -1.896
local terms energy: -559.221341
where:
bonds (distance) C4'-P energy: -97.676
bonds (distance) P-C4' energy: -103.830
flat angles C4'-P-C4' energy: -109.855
flat angles P-C4'-P energy: -84.871
tors. eta vs tors. theta energy: -162.990
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -1722.186498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1722.186498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1723.330893 (E_RNA)
where:
Base-Base interactions energy: -1181.253
where: short stacking energy: -523.366
Base-Backbone interact. energy: -1.174
local terms energy: -540.903982
where:
bonds (distance) C4'-P energy: -92.901
bonds (distance) P-C4' energy: -91.259
flat angles C4'-P-C4' energy: -112.357
flat angles P-C4'-P energy: -77.068
tors. eta vs tors. theta energy: -167.319
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: 173
Temperature: 1.000000
Total energy: -1520.941310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1520.941310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.928739 (E_RNA)
where:
Base-Base interactions energy: -1021.080
where: short stacking energy: -447.660
Base-Backbone interact. energy: -1.143
local terms energy: -499.705382
where:
bonds (distance) C4'-P energy: -81.830
bonds (distance) P-C4' energy: -102.501
flat angles C4'-P-C4' energy: -104.813
flat angles P-C4'-P energy: -69.577
tors. eta vs tors. theta energy: -140.985
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: 4, replica: 2
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -1397.441046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.441046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.670824 (E_RNA)
where:
Base-Base interactions energy: -941.736
where: short stacking energy: -405.486
Base-Backbone interact. energy: 4.395
local terms energy: -461.329922
where:
bonds (distance) C4'-P energy: -84.806
bonds (distance) P-C4' energy: -90.296
flat angles C4'-P-C4' energy: -94.418
flat angles P-C4'-P energy: -69.427
tors. eta vs tors. theta energy: -122.382
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: 5, replica: 5
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -1357.448062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.448062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.799077 (E_RNA)
where:
Base-Base interactions energy: -901.483
where: short stacking energy: -403.001
Base-Backbone interact. energy: -2.913
local terms energy: -454.402446
where:
bonds (distance) C4'-P energy: -80.806
bonds (distance) P-C4' energy: -83.843
flat angles C4'-P-C4' energy: -98.425
flat angles P-C4'-P energy: -71.549
tors. eta vs tors. theta energy: -119.780
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: 173
Temperature: 1.150000
Total energy: -1262.359264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.359264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.540934 (E_RNA)
where:
Base-Base interactions energy: -831.983
where: short stacking energy: -357.023
Base-Backbone interact. energy: -2.263
local terms energy: -429.295272
where:
bonds (distance) C4'-P energy: -99.689
bonds (distance) P-C4' energy: -77.661
flat angles C4'-P-C4' energy: -99.249
flat angles P-C4'-P energy: -56.579
tors. eta vs tors. theta energy: -96.118
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: 7, replica: 8
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -1232.429219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.429219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.684521 (E_RNA)
where:
Base-Base interactions energy: -827.218
where: short stacking energy: -357.234
Base-Backbone interact. energy: 1.756
local terms energy: -408.222798
where:
bonds (distance) C4'-P energy: -88.627
bonds (distance) P-C4' energy: -84.831
flat angles C4'-P-C4' energy: -85.778
flat angles P-C4'-P energy: -51.902
tors. eta vs tors. theta energy: -97.084
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: 3
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -1181.160850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.160850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.719724 (E_RNA)
where:
Base-Base interactions energy: -790.238
where: short stacking energy: -317.713
Base-Backbone interact. energy: 0.157
local terms energy: -392.638676
where:
bonds (distance) C4'-P energy: -73.726
bonds (distance) P-C4' energy: -96.302
flat angles C4'-P-C4' energy: -78.345
flat angles P-C4'-P energy: -55.004
tors. eta vs tors. theta energy: -89.262
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: 6
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -1081.130496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.130496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.532203 (E_RNA)
where:
Base-Base interactions energy: -698.072
where: short stacking energy: -288.579
Base-Backbone interact. energy: 0.768
local terms energy: -385.227726
where:
bonds (distance) C4'-P energy: -79.027
bonds (distance) P-C4' energy: -87.055
flat angles C4'-P-C4' energy: -87.147
flat angles P-C4'-P energy: -54.640
tors. eta vs tors. theta energy: -77.359
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: 10, replica: 9
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -966.655412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.655412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.307052 (E_RNA)
where:
Base-Base interactions energy: -629.816
where: short stacking energy: -277.463
Base-Backbone interact. energy: -0.447
local terms energy: -338.043747
where:
bonds (distance) C4'-P energy: -67.598
bonds (distance) P-C4' energy: -88.014
flat angles C4'-P-C4' energy: -76.582
flat angles P-C4'-P energy: -42.153
tors. eta vs tors. theta energy: -63.697
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1746.948423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1746.948423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.339246 (E_RNA)
where:
Base-Base interactions energy: -1196.136
where: short stacking energy: -514.311
Base-Backbone interact. energy: -3.869
local terms energy: -547.334238
where:
bonds (distance) C4'-P energy: -103.769
bonds (distance) P-C4' energy: -91.770
flat angles C4'-P-C4' energy: -115.572
flat angles P-C4'-P energy: -78.599
tors. eta vs tors. theta energy: -157.624
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: 7
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -1680.088911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.088911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.868142 (E_RNA)
where:
Base-Base interactions energy: -1173.279
where: short stacking energy: -497.046
Base-Backbone interact. energy: -1.758
local terms energy: -506.830825
where:
bonds (distance) C4'-P energy: -88.584
bonds (distance) P-C4' energy: -91.594
flat angles C4'-P-C4' energy: -98.363
flat angles P-C4'-P energy: -67.082
tors. eta vs tors. theta energy: -161.208
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: 3, replica: 10
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -1546.585326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.585326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.039401 (E_RNA)
where:
Base-Base interactions energy: -1094.238
where: short stacking energy: -470.249
Base-Backbone interact. energy: -1.693
local terms energy: -452.108334
where:
bonds (distance) C4'-P energy: -68.663
bonds (distance) P-C4' energy: -83.381
flat angles C4'-P-C4' energy: -88.444
flat angles P-C4'-P energy: -72.595
tors. eta vs tors. theta energy: -139.024
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: 4, replica: 2
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -1422.649901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.649901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.506854 (E_RNA)
where:
Base-Base interactions energy: -980.114
where: short stacking energy: -410.976
Base-Backbone interact. energy: -0.750
local terms energy: -442.642983
where:
bonds (distance) C4'-P energy: -86.388
bonds (distance) P-C4' energy: -91.591
flat angles C4'-P-C4' energy: -93.277
flat angles P-C4'-P energy: -56.431
tors. eta vs tors. theta energy: -114.957
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: 5, replica: 5
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -1384.590737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.590737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.926617 (E_RNA)
where:
Base-Base interactions energy: -942.787
where: short stacking energy: -439.074
Base-Backbone interact. energy: -1.052
local terms energy: -442.087928
where:
bonds (distance) C4'-P energy: -78.480
bonds (distance) P-C4' energy: -75.178
flat angles C4'-P-C4' energy: -100.471
flat angles P-C4'-P energy: -62.282
tors. eta vs tors. theta energy: -125.677
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: 6, replica: 4
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -1236.877038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.877038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.251708 (E_RNA)
where:
Base-Base interactions energy: -815.275
where: short stacking energy: -360.466
Base-Backbone interact. energy: -2.870
local terms energy: -420.107322
where:
bonds (distance) C4'-P energy: -79.639
bonds (distance) P-C4' energy: -97.536
flat angles C4'-P-C4' energy: -92.688
flat angles P-C4'-P energy: -63.684
tors. eta vs tors. theta energy: -86.561
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: 7, replica: 3
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -1171.638332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.638332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.009757 (E_RNA)
where:
Base-Base interactions energy: -772.467
where: short stacking energy: -341.189
Base-Backbone interact. energy: -0.978
local terms energy: -399.564890
where:
bonds (distance) C4'-P energy: -84.257
bonds (distance) P-C4' energy: -63.692
flat angles C4'-P-C4' energy: -95.609
flat angles P-C4'-P energy: -59.988
tors. eta vs tors. theta energy: -96.019
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: 8, replica: 8
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -1183.040017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.040017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.168370 (E_RNA)
where:
Base-Base interactions energy: -767.290
where: short stacking energy: -325.322
Base-Backbone interact. energy: -1.126
local terms energy: -415.752438
where:
bonds (distance) C4'-P energy: -93.436
bonds (distance) P-C4' energy: -80.074
flat angles C4'-P-C4' energy: -86.360
flat angles P-C4'-P energy: -64.109
tors. eta vs tors. theta energy: -91.774
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -1075.185191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.185191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.960599 (E_RNA)
where:
Base-Base interactions energy: -700.241
where: short stacking energy: -304.287
Base-Backbone interact. energy: -1.416
local terms energy: -375.302863
where:
bonds (distance) C4'-P energy: -73.226
bonds (distance) P-C4' energy: -87.310
flat angles C4'-P-C4' energy: -93.544
flat angles P-C4'-P energy: -46.243
tors. eta vs tors. theta energy: -74.980
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: 10, replica: 9
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -972.983874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.983874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.964987 (E_RNA)
where:
Base-Base interactions energy: -621.687
where: short stacking energy: -248.122
Base-Backbone interact. energy: 0.093
local terms energy: -352.370869
where:
bonds (distance) C4'-P energy: -83.860
bonds (distance) P-C4' energy: -97.854
flat angles C4'-P-C4' energy: -78.244
flat angles P-C4'-P energy: -44.196
tors. eta vs tors. theta energy: -48.218
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: 1, replica: 1
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -1773.746408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1773.746408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1774.354993 (E_RNA)
where:
Base-Base interactions energy: -1218.176
where: short stacking energy: -522.417
Base-Backbone interact. energy: -1.425
local terms energy: -554.754918
where:
bonds (distance) C4'-P energy: -95.124
bonds (distance) P-C4' energy: -97.443
flat angles C4'-P-C4' energy: -109.676
flat angles P-C4'-P energy: -84.319
tors. eta vs tors. theta energy: -168.194
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: 2, replica: 7
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -1680.641665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.641665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.860567 (E_RNA)
where:
Base-Base interactions energy: -1143.381
where: short stacking energy: -528.877
Base-Backbone interact. energy: -0.748
local terms energy: -537.732057
where:
bonds (distance) C4'-P energy: -103.030
bonds (distance) P-C4' energy: -90.834
flat angles C4'-P-C4' energy: -102.776
flat angles P-C4'-P energy: -74.947
tors. eta vs tors. theta energy: -166.145
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: 3, replica: 10
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -1579.424976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.424976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.415662 (E_RNA)
where:
Base-Base interactions energy: -1072.770
where: short stacking energy: -488.631
Base-Backbone interact. energy: 0.467
local terms energy: -508.112597
where:
bonds (distance) C4'-P energy: -88.396
bonds (distance) P-C4' energy: -91.366
flat angles C4'-P-C4' energy: -109.792
flat angles P-C4'-P energy: -70.781
tors. eta vs tors. theta energy: -147.777
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: 2
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -1455.689256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.689256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.445419 (E_RNA)
where:
Base-Base interactions energy: -979.417
where: short stacking energy: -417.133
Base-Backbone interact. energy: -0.827
local terms energy: -476.202065
where:
bonds (distance) C4'-P energy: -77.226
bonds (distance) P-C4' energy: -93.634
flat angles C4'-P-C4' energy: -110.299
flat angles P-C4'-P energy: -70.443
tors. eta vs tors. theta energy: -124.600
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: 5
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -1385.075340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.075340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.502897 (E_RNA)
where:
Base-Base interactions energy: -921.487
where: short stacking energy: -409.560
Base-Backbone interact. energy: 1.590
local terms energy: -466.605350
where:
bonds (distance) C4'-P energy: -87.200
bonds (distance) P-C4' energy: -94.959
flat angles C4'-P-C4' energy: -88.275
flat angles P-C4'-P energy: -70.462
tors. eta vs tors. theta energy: -125.710
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: 6, replica: 4
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -1240.843041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.843041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.050174 (E_RNA)
where:
Base-Base interactions energy: -820.805
where: short stacking energy: -377.192
Base-Backbone interact. energy: -0.266
local terms energy: -420.978428
where:
bonds (distance) C4'-P energy: -93.228
bonds (distance) P-C4' energy: -89.536
flat angles C4'-P-C4' energy: -94.196
flat angles P-C4'-P energy: -45.799
tors. eta vs tors. theta energy: -98.220
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: 3
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -1150.239062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.239062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.534676 (E_RNA)
where:
Base-Base interactions energy: -766.114
where: short stacking energy: -334.829
Base-Backbone interact. energy: -1.505
local terms energy: -382.916032
where:
bonds (distance) C4'-P energy: -78.225
bonds (distance) P-C4' energy: -96.988
flat angles C4'-P-C4' energy: -80.343
flat angles P-C4'-P energy: -37.381
tors. eta vs tors. theta energy: -89.978
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: 8, replica: 8
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -1189.534372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.534372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.161820 (E_RNA)
where:
Base-Base interactions energy: -800.904
where: short stacking energy: -332.027
Base-Backbone interact. energy: -0.485
local terms energy: -389.772675
where:
bonds (distance) C4'-P energy: -81.327
bonds (distance) P-C4' energy: -82.018
flat angles C4'-P-C4' energy: -86.963
flat angles P-C4'-P energy: -58.631
tors. eta vs tors. theta energy: -80.834
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: 9, replica: 6
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -1073.856917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.856917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.699398 (E_RNA)
where:
Base-Base interactions energy: -715.822
where: short stacking energy: -302.642
Base-Backbone interact. energy: -0.957
local terms energy: -358.919923
where:
bonds (distance) C4'-P energy: -61.991
bonds (distance) P-C4' energy: -81.887
flat angles C4'-P-C4' energy: -91.153
flat angles P-C4'-P energy: -44.625
tors. eta vs tors. theta energy: -79.265
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -952.476940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.476940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.494838 (E_RNA)
where:
Base-Base interactions energy: -650.412
where: short stacking energy: -272.842
Base-Backbone interact. energy: -1.610
local terms energy: -301.472418
where:
bonds (distance) C4'-P energy: -69.519
bonds (distance) P-C4' energy: -64.767
flat angles C4'-P-C4' energy: -79.530
flat angles P-C4'-P energy: -33.840
tors. eta vs tors. theta energy: -53.817
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: 1, replica: 1
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1747.671417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.671417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1748.543810 (E_RNA)
where:
Base-Base interactions energy: -1197.085
where: short stacking energy: -512.034
Base-Backbone interact. energy: -1.225
local terms energy: -550.234365
where:
bonds (distance) C4'-P energy: -107.188
bonds (distance) P-C4' energy: -99.636
flat angles C4'-P-C4' energy: -106.372
flat angles P-C4'-P energy: -79.903
tors. eta vs tors. theta energy: -157.136
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -1701.856692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.856692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.743219 (E_RNA)
where:
Base-Base interactions energy: -1147.272
where: short stacking energy: -501.591
Base-Backbone interact. energy: -1.500
local terms energy: -554.970555
where:
bonds (distance) C4'-P energy: -101.094
bonds (distance) P-C4' energy: -95.458
flat angles C4'-P-C4' energy: -109.414
flat angles P-C4'-P energy: -78.950
tors. eta vs tors. theta energy: -170.054
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: 3, replica: 10
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -1584.605571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.605571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.297211 (E_RNA)
where:
Base-Base interactions energy: -1067.448
where: short stacking energy: -465.845
Base-Backbone interact. energy: -2.726
local terms energy: -516.122621
where:
bonds (distance) C4'-P energy: -106.568
bonds (distance) P-C4' energy: -90.211
flat angles C4'-P-C4' energy: -108.460
flat angles P-C4'-P energy: -73.438
tors. eta vs tors. theta energy: -137.445
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: 2
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -1448.102952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.102952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.834452 (E_RNA)
where:
Base-Base interactions energy: -962.661
where: short stacking energy: -426.264
Base-Backbone interact. energy: 1.557
local terms energy: -488.730863
where:
bonds (distance) C4'-P energy: -91.702
bonds (distance) P-C4' energy: -108.043
flat angles C4'-P-C4' energy: -102.461
flat angles P-C4'-P energy: -58.960
tors. eta vs tors. theta energy: -127.565
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: 5
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -1448.825063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.825063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1449.948389 (E_RNA)
where:
Base-Base interactions energy: -981.236
where: short stacking energy: -445.288
Base-Backbone interact. energy: 2.059
local terms energy: -470.772119
where:
bonds (distance) C4'-P energy: -85.348
bonds (distance) P-C4' energy: -80.946
flat angles C4'-P-C4' energy: -98.949
flat angles P-C4'-P energy: -68.851
tors. eta vs tors. theta energy: -136.679
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: 6, replica: 4
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -1315.224608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.224608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.668282 (E_RNA)
where:
Base-Base interactions energy: -886.427
where: short stacking energy: -396.900
Base-Backbone interact. energy: -1.062
local terms energy: -429.179082
where:
bonds (distance) C4'-P energy: -90.105
bonds (distance) P-C4' energy: -82.280
flat angles C4'-P-C4' energy: -101.927
flat angles P-C4'-P energy: -54.456
tors. eta vs tors. theta energy: -100.411
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: 3
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -1172.118821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.118821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.358636 (E_RNA)
where:
Base-Base interactions energy: -757.497
where: short stacking energy: -343.718
Base-Backbone interact. energy: -0.368
local terms energy: -415.493783
where:
bonds (distance) C4'-P energy: -87.944
bonds (distance) P-C4' energy: -75.580
flat angles C4'-P-C4' energy: -93.969
flat angles P-C4'-P energy: -55.179
tors. eta vs tors. theta energy: -102.822
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: 8, replica: 8
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -1173.835157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.835157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.783548 (E_RNA)
where:
Base-Base interactions energy: -786.348
where: short stacking energy: -332.894
Base-Backbone interact. energy: -1.695
local terms energy: -387.740968
where:
bonds (distance) C4'-P energy: -61.966
bonds (distance) P-C4' energy: -85.419
flat angles C4'-P-C4' energy: -87.850
flat angles P-C4'-P energy: -62.986
tors. eta vs tors. theta energy: -89.519
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: 9, replica: 6
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -1065.104899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.104899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.829503 (E_RNA)
where:
Base-Base interactions energy: -707.549
where: short stacking energy: -294.515
Base-Backbone interact. energy: -1.266
local terms energy: -357.013939
where:
bonds (distance) C4'-P energy: -62.161
bonds (distance) P-C4' energy: -78.775
flat angles C4'-P-C4' energy: -74.846
flat angles P-C4'-P energy: -55.725
tors. eta vs tors. theta energy: -85.506
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -935.096153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.096153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.224739 (E_RNA)
where:
Base-Base interactions energy: -597.479
where: short stacking energy: -247.138
Base-Backbone interact. energy: -1.777
local terms energy: -336.968846
where:
bonds (distance) C4'-P energy: -68.662
bonds (distance) P-C4' energy: -74.190
flat angles C4'-P-C4' energy: -81.303
flat angles P-C4'-P energy: -62.262
tors. eta vs tors. theta energy: -50.553
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: 1
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -1759.519210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1759.519210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.065710 (E_RNA)
where:
Base-Base interactions energy: -1207.939
where: short stacking energy: -526.922
Base-Backbone interact. energy: -1.701
local terms energy: -550.425588
where:
bonds (distance) C4'-P energy: -95.985
bonds (distance) P-C4' energy: -93.265
flat angles C4'-P-C4' energy: -115.981
flat angles P-C4'-P energy: -78.064
tors. eta vs tors. theta energy: -167.131
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: 7
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -1675.767891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.767891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.621957 (E_RNA)
where:
Base-Base interactions energy: -1136.920
where: short stacking energy: -510.945
Base-Backbone interact. energy: -0.663
local terms energy: -540.039358
where:
bonds (distance) C4'-P energy: -89.414
bonds (distance) P-C4' energy: -93.684
flat angles C4'-P-C4' energy: -116.925
flat angles P-C4'-P energy: -74.359
tors. eta vs tors. theta energy: -165.658
Dist. restrs. and SS energy: 1.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -1565.375374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1565.375374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.092503 (E_RNA)
where:
Base-Base interactions energy: -1065.882
where: short stacking energy: -451.389
Base-Backbone interact. energy: -0.943
local terms energy: -500.267302
where:
bonds (distance) C4'-P energy: -98.363
bonds (distance) P-C4' energy: -91.717
flat angles C4'-P-C4' energy: -111.485
flat angles P-C4'-P energy: -64.599
tors. eta vs tors. theta energy: -134.104
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: 4, replica: 5
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -1471.369409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.369409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.135430 (E_RNA)
where:
Base-Base interactions energy: -977.110
where: short stacking energy: -432.021
Base-Backbone interact. energy: -1.213
local terms energy: -493.812268
where:
bonds (distance) C4'-P energy: -96.937
bonds (distance) P-C4' energy: -85.320
flat angles C4'-P-C4' energy: -108.686
flat angles P-C4'-P energy: -72.931
tors. eta vs tors. theta energy: -129.938
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: 5, replica: 2
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -1409.984923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.984923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.854949 (E_RNA)
where:
Base-Base interactions energy: -938.878
where: short stacking energy: -422.457
Base-Backbone interact. energy: -0.857
local terms energy: -472.120603
where:
bonds (distance) C4'-P energy: -80.886
bonds (distance) P-C4' energy: -92.166
flat angles C4'-P-C4' energy: -108.301
flat angles P-C4'-P energy: -63.608
tors. eta vs tors. theta energy: -127.159
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: 6, replica: 4
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -1256.777684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.777684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.322477 (E_RNA)
where:
Base-Base interactions energy: -837.180
where: short stacking energy: -361.795
Base-Backbone interact. energy: 0.402
local terms energy: -422.544801
where:
bonds (distance) C4'-P energy: -86.637
bonds (distance) P-C4' energy: -78.068
flat angles C4'-P-C4' energy: -99.905
flat angles P-C4'-P energy: -64.506
tors. eta vs tors. theta energy: -93.429
Dist. restrs. and SS energy: 2.545 (S_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: 177
Temperature: 1.200000
Total energy: -1216.340281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.340281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.061357 (E_RNA)
where:
Base-Base interactions energy: -812.921
where: short stacking energy: -351.332
Base-Backbone interact. energy: -1.332
local terms energy: -402.808604
where:
bonds (distance) C4'-P energy: -74.714
bonds (distance) P-C4' energy: -86.298
flat angles C4'-P-C4' energy: -89.203
flat angles P-C4'-P energy: -55.787
tors. eta vs tors. theta energy: -96.806
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: 8, replica: 6
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -1139.156414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.156414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.670140 (E_RNA)
where:
Base-Base interactions energy: -739.953
where: short stacking energy: -323.444
Base-Backbone interact. energy: -0.998
local terms energy: -399.718912
where:
bonds (distance) C4'-P energy: -78.516
bonds (distance) P-C4' energy: -74.478
flat angles C4'-P-C4' energy: -97.962
flat angles P-C4'-P energy: -59.209
tors. eta vs tors. theta energy: -89.553
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: 9, replica: 8
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -1143.760250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.760250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.291880 (E_RNA)
where:
Base-Base interactions energy: -755.779
where: short stacking energy: -304.700
Base-Backbone interact. energy: -1.128
local terms energy: -389.385167
where:
bonds (distance) C4'-P energy: -97.894
bonds (distance) P-C4' energy: -78.322
flat angles C4'-P-C4' energy: -79.093
flat angles P-C4'-P energy: -51.277
tors. eta vs tors. theta energy: -82.799
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: 9
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -953.038294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.038294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.184743 (E_RNA)
where:
Base-Base interactions energy: -636.099
where: short stacking energy: -270.070
Base-Backbone interact. energy: 3.646
local terms energy: -321.731410
where:
bonds (distance) C4'-P energy: -72.488
bonds (distance) P-C4' energy: -70.103
flat angles C4'-P-C4' energy: -79.440
flat angles P-C4'-P energy: -43.744
tors. eta vs tors. theta energy: -55.956
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: 1, replica: 1
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -1753.969493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1753.969493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1754.968010 (E_RNA)
where:
Base-Base interactions energy: -1220.348
where: short stacking energy: -503.641
Base-Backbone interact. energy: 2.014
local terms energy: -536.634374
where:
bonds (distance) C4'-P energy: -96.854
bonds (distance) P-C4' energy: -90.872
flat angles C4'-P-C4' energy: -109.752
flat angles P-C4'-P energy: -76.877
tors. eta vs tors. theta energy: -162.279
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -1662.632316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.632316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.470606 (E_RNA)
where:
Base-Base interactions energy: -1147.983
where: short stacking energy: -515.700
Base-Backbone interact. energy: -0.739
local terms energy: -514.748846
where:
bonds (distance) C4'-P energy: -84.139
bonds (distance) P-C4' energy: -83.339
flat angles C4'-P-C4' energy: -104.604
flat angles P-C4'-P energy: -76.353
tors. eta vs tors. theta energy: -166.315
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -1547.784449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.784449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.279272 (E_RNA)
where:
Base-Base interactions energy: -1067.153
where: short stacking energy: -480.824
Base-Backbone interact. energy: -1.207
local terms energy: -479.918988
where:
bonds (distance) C4'-P energy: -64.403
bonds (distance) P-C4' energy: -99.897
flat angles C4'-P-C4' energy: -105.830
flat angles P-C4'-P energy: -67.592
tors. eta vs tors. theta energy: -142.197
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: 4, replica: 5
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -1436.560273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.560273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.510403 (E_RNA)
where:
Base-Base interactions energy: -980.337
where: short stacking energy: -434.037
Base-Backbone interact. energy: 3.019
local terms energy: -460.193232
where:
bonds (distance) C4'-P energy: -79.524
bonds (distance) P-C4' energy: -96.413
flat angles C4'-P-C4' energy: -84.225
flat angles P-C4'-P energy: -72.728
tors. eta vs tors. theta energy: -127.304
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: 178
Temperature: 1.100000
Total energy: -1385.369534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.369534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.071564 (E_RNA)
where:
Base-Base interactions energy: -937.956
where: short stacking energy: -395.270
Base-Backbone interact. energy: 0.181
local terms energy: -448.296472
where:
bonds (distance) C4'-P energy: -90.907
bonds (distance) P-C4' energy: -100.985
flat angles C4'-P-C4' energy: -95.109
flat angles P-C4'-P energy: -51.134
tors. eta vs tors. theta energy: -110.161
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: 6, replica: 4
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -1223.990655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.990655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.126110 (E_RNA)
where:
Base-Base interactions energy: -810.347
where: short stacking energy: -348.376
Base-Backbone interact. energy: 1.284
local terms energy: -417.062763
where:
bonds (distance) C4'-P energy: -73.476
bonds (distance) P-C4' energy: -77.351
flat angles C4'-P-C4' energy: -97.681
flat angles P-C4'-P energy: -68.733
tors. eta vs tors. theta energy: -99.822
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: 7, replica: 3
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -1205.006562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.006562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.717953 (E_RNA)
where:
Base-Base interactions energy: -796.544
where: short stacking energy: -353.883
Base-Backbone interact. energy: -1.069
local terms energy: -408.105095
where:
bonds (distance) C4'-P energy: -75.345
bonds (distance) P-C4' energy: -75.698
flat angles C4'-P-C4' energy: -100.690
flat angles P-C4'-P energy: -61.617
tors. eta vs tors. theta energy: -94.755
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: 8, replica: 6
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -1131.797748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.797748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.529704 (E_RNA)
where:
Base-Base interactions energy: -728.682
where: short stacking energy: -318.076
Base-Backbone interact. energy: -0.576
local terms energy: -403.271046
where:
bonds (distance) C4'-P energy: -73.480
bonds (distance) P-C4' energy: -90.368
flat angles C4'-P-C4' energy: -93.279
flat angles P-C4'-P energy: -59.900
tors. eta vs tors. theta energy: -86.245
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -1153.557598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.557598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.118043 (E_RNA)
where:
Base-Base interactions energy: -761.275
where: short stacking energy: -315.020
Base-Backbone interact. energy: 1.505
local terms energy: -396.348707
where:
bonds (distance) C4'-P energy: -74.389
bonds (distance) P-C4' energy: -95.842
flat angles C4'-P-C4' energy: -100.000
flat angles P-C4'-P energy: -46.407
tors. eta vs tors. theta energy: -79.711
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: 10, replica: 9
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -973.476704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.476704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.809350 (E_RNA)
where:
Base-Base interactions energy: -628.090
where: short stacking energy: -260.991
Base-Backbone interact. energy: 0.768
local terms energy: -347.487308
where:
bonds (distance) C4'-P energy: -77.653
bonds (distance) P-C4' energy: -80.059
flat angles C4'-P-C4' energy: -74.446
flat angles P-C4'-P energy: -57.044
tors. eta vs tors. theta energy: -58.285
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: 1, replica: 1
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -1747.620957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.620957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1749.765362 (E_RNA)
where:
Base-Base interactions energy: -1201.435
where: short stacking energy: -512.599
Base-Backbone interact. energy: -0.774
local terms energy: -547.556167
where:
bonds (distance) C4'-P energy: -98.963
bonds (distance) P-C4' energy: -104.836
flat angles C4'-P-C4' energy: -111.392
flat angles P-C4'-P energy: -73.666
tors. eta vs tors. theta energy: -158.699
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -1654.352001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.352001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.699168 (E_RNA)
where:
Base-Base interactions energy: -1140.727
where: short stacking energy: -481.195
Base-Backbone interact. energy: 1.470
local terms energy: -516.441596
where:
bonds (distance) C4'-P energy: -83.196
bonds (distance) P-C4' energy: -93.469
flat angles C4'-P-C4' energy: -109.242
flat angles P-C4'-P energy: -76.585
tors. eta vs tors. theta energy: -153.950
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: 179
Temperature: 1.000000
Total energy: -1541.052244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1541.052244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1542.021657 (E_RNA)
where:
Base-Base interactions energy: -1037.515
where: short stacking energy: -457.619
Base-Backbone interact. energy: -1.032
local terms energy: -503.474228
where:
bonds (distance) C4'-P energy: -102.876
bonds (distance) P-C4' energy: -94.178
flat angles C4'-P-C4' energy: -95.587
flat angles P-C4'-P energy: -73.625
tors. eta vs tors. theta energy: -137.209
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: 4, replica: 5
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -1445.866725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.866725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1447.512142 (E_RNA)
where:
Base-Base interactions energy: -977.495
where: short stacking energy: -442.413
Base-Backbone interact. energy: 0.390
local terms energy: -470.407595
where:
bonds (distance) C4'-P energy: -85.075
bonds (distance) P-C4' energy: -83.862
flat angles C4'-P-C4' energy: -113.671
flat angles P-C4'-P energy: -59.439
tors. eta vs tors. theta energy: -128.361
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -1380.031131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.031131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.307056 (E_RNA)
where:
Base-Base interactions energy: -920.921
where: short stacking energy: -404.323
Base-Backbone interact. energy: -0.553
local terms energy: -459.833066
where:
bonds (distance) C4'-P energy: -94.186
bonds (distance) P-C4' energy: -88.355
flat angles C4'-P-C4' energy: -97.298
flat angles P-C4'-P energy: -66.098
tors. eta vs tors. theta energy: -113.896
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: 3
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -1247.574443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.574443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.894930 (E_RNA)
where:
Base-Base interactions energy: -823.480
where: short stacking energy: -359.735
Base-Backbone interact. energy: -1.166
local terms energy: -424.249424
where:
bonds (distance) C4'-P energy: -79.266
bonds (distance) P-C4' energy: -103.833
flat angles C4'-P-C4' energy: -105.022
flat angles P-C4'-P energy: -39.636
tors. eta vs tors. theta energy: -96.493
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: 4
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -1145.985593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.985593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.687475 (E_RNA)
where:
Base-Base interactions energy: -764.576
where: short stacking energy: -297.394
Base-Backbone interact. energy: -3.343
local terms energy: -379.768434
where:
bonds (distance) C4'-P energy: -65.572
bonds (distance) P-C4' energy: -76.753
flat angles C4'-P-C4' energy: -82.654
flat angles P-C4'-P energy: -70.359
tors. eta vs tors. theta energy: -84.430
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: 8, replica: 8
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -1222.131592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.131592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.023319 (E_RNA)
where:
Base-Base interactions energy: -800.139
where: short stacking energy: -338.500
Base-Backbone interact. energy: -0.929
local terms energy: -421.955539
where:
bonds (distance) C4'-P energy: -72.860
bonds (distance) P-C4' energy: -89.664
flat angles C4'-P-C4' energy: -92.971
flat angles P-C4'-P energy: -63.639
tors. eta vs tors. theta energy: -102.823
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -1064.051780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.051780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.352186 (E_RNA)
where:
Base-Base interactions energy: -700.736
where: short stacking energy: -315.978
Base-Backbone interact. energy: -1.096
local terms energy: -363.520115
where:
bonds (distance) C4'-P energy: -76.945
bonds (distance) P-C4' energy: -68.001
flat angles C4'-P-C4' energy: -87.887
flat angles P-C4'-P energy: -46.671
tors. eta vs tors. theta energy: -84.016
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: 9
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -994.745800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.745800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.715242 (E_RNA)
where:
Base-Base interactions energy: -642.706
where: short stacking energy: -278.419
Base-Backbone interact. energy: -0.889
local terms energy: -352.120670
where:
bonds (distance) C4'-P energy: -75.609
bonds (distance) P-C4' energy: -85.053
flat angles C4'-P-C4' energy: -82.541
flat angles P-C4'-P energy: -46.389
tors. eta vs tors. theta energy: -62.529
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1727.180203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1727.180203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1728.626447 (E_RNA)
where:
Base-Base interactions energy: -1207.006
where: short stacking energy: -513.526
Base-Backbone interact. energy: 0.554
local terms energy: -522.174430
where:
bonds (distance) C4'-P energy: -105.908
bonds (distance) P-C4' energy: -92.320
flat angles C4'-P-C4' energy: -109.537
flat angles P-C4'-P energy: -67.945
tors. eta vs tors. theta energy: -146.464
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: 2, replica: 7
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -1688.062617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.062617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.923986 (E_RNA)
where:
Base-Base interactions energy: -1133.449
where: short stacking energy: -509.457
Base-Backbone interact. energy: -1.712
local terms energy: -553.762951
where:
bonds (distance) C4'-P energy: -89.639
bonds (distance) P-C4' energy: -106.368
flat angles C4'-P-C4' energy: -110.712
flat angles P-C4'-P energy: -88.934
tors. eta vs tors. theta energy: -158.110
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: 180
Temperature: 1.000000
Total energy: -1526.255140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.255140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1526.635619 (E_RNA)
where:
Base-Base interactions energy: -1027.955
where: short stacking energy: -462.731
Base-Backbone interact. energy: 0.505
local terms energy: -499.186231
where:
bonds (distance) C4'-P energy: -91.383
bonds (distance) P-C4' energy: -85.942
flat angles C4'-P-C4' energy: -109.574
flat angles P-C4'-P energy: -69.705
tors. eta vs tors. theta energy: -142.582
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: 5
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -1468.907443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.907443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.450080 (E_RNA)
where:
Base-Base interactions energy: -975.219
where: short stacking energy: -429.567
Base-Backbone interact. energy: -1.807
local terms energy: -492.424744
where:
bonds (distance) C4'-P energy: -97.908
bonds (distance) P-C4' energy: -91.915
flat angles C4'-P-C4' energy: -105.558
flat angles P-C4'-P energy: -73.403
tors. eta vs tors. theta energy: -123.642
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -1395.916235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.916235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.151605 (E_RNA)
where:
Base-Base interactions energy: -959.153
where: short stacking energy: -411.256
Base-Backbone interact. energy: -0.445
local terms energy: -438.553194
where:
bonds (distance) C4'-P energy: -75.112
bonds (distance) P-C4' energy: -83.300
flat angles C4'-P-C4' energy: -101.199
flat angles P-C4'-P energy: -61.219
tors. eta vs tors. theta energy: -117.724
Dist. restrs. and SS energy: 2.235 (S_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: 180
Temperature: 1.150000
Total energy: -1279.029953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.029953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.110607 (E_RNA)
where:
Base-Base interactions energy: -823.586
where: short stacking energy: -375.401
Base-Backbone interact. energy: -1.854
local terms energy: -454.670809
where:
bonds (distance) C4'-P energy: -84.681
bonds (distance) P-C4' energy: -86.618
flat angles C4'-P-C4' energy: -92.268
flat angles P-C4'-P energy: -75.864
tors. eta vs tors. theta energy: -115.240
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -1276.516852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.516852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.865869 (E_RNA)
where:
Base-Base interactions energy: -849.687
where: short stacking energy: -370.087
Base-Backbone interact. energy: -2.267
local terms energy: -426.912035
where:
bonds (distance) C4'-P energy: -92.531
bonds (distance) P-C4' energy: -80.878
flat angles C4'-P-C4' energy: -94.539
flat angles P-C4'-P energy: -49.949
tors. eta vs tors. theta energy: -109.014
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: 8, replica: 4
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -1160.021235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.021235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.568567 (E_RNA)
where:
Base-Base interactions energy: -789.933
where: short stacking energy: -348.247
Base-Backbone interact. energy: 1.404
local terms energy: -372.039085
where:
bonds (distance) C4'-P energy: -72.589
bonds (distance) P-C4' energy: -73.487
flat angles C4'-P-C4' energy: -98.182
flat angles P-C4'-P energy: -41.278
tors. eta vs tors. theta energy: -86.503
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -1053.149065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.149065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.581502 (E_RNA)
where:
Base-Base interactions energy: -698.771
where: short stacking energy: -302.093
Base-Backbone interact. energy: -4.686
local terms energy: -351.124491
where:
bonds (distance) C4'-P energy: -65.911
bonds (distance) P-C4' energy: -67.023
flat angles C4'-P-C4' energy: -94.803
flat angles P-C4'-P energy: -44.511
tors. eta vs tors. theta energy: -78.876
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: 10, replica: 6
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -1034.491928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.491928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.714573 (E_RNA)
where:
Base-Base interactions energy: -674.109
where: short stacking energy: -298.054
Base-Backbone interact. energy: 1.200
local terms energy: -363.805687
where:
bonds (distance) C4'-P energy: -69.865
bonds (distance) P-C4' energy: -77.958
flat angles C4'-P-C4' energy: -79.791
flat angles P-C4'-P energy: -55.887
tors. eta vs tors. theta energy: -80.305
Dist. restrs. and SS energy: 2.223 (S_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: 181
Temperature: 0.900000
Total energy: -1725.114478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1725.114478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1726.139330 (E_RNA)
where:
Base-Base interactions energy: -1182.649
where: short stacking energy: -515.268
Base-Backbone interact. energy: -1.387
local terms energy: -542.103745
where:
bonds (distance) C4'-P energy: -93.850
bonds (distance) P-C4' energy: -100.663
flat angles C4'-P-C4' energy: -115.648
flat angles P-C4'-P energy: -76.279
tors. eta vs tors. theta energy: -155.664
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: 2, replica: 7
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -1713.915958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1713.915958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1714.968683 (E_RNA)
where:
Base-Base interactions energy: -1173.780
where: short stacking energy: -517.575
Base-Backbone interact. energy: 1.386
local terms energy: -542.574241
where:
bonds (distance) C4'-P energy: -100.388
bonds (distance) P-C4' energy: -97.221
flat angles C4'-P-C4' energy: -108.426
flat angles P-C4'-P energy: -76.422
tors. eta vs tors. theta energy: -160.118
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: 3, replica: 10
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -1545.761119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.761119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.974459 (E_RNA)
where:
Base-Base interactions energy: -1031.913
where: short stacking energy: -461.584
Base-Backbone interact. energy: -2.309
local terms energy: -512.752312
where:
bonds (distance) C4'-P energy: -86.252
bonds (distance) P-C4' energy: -90.171
flat angles C4'-P-C4' energy: -110.742
flat angles P-C4'-P energy: -76.474
tors. eta vs tors. theta energy: -149.112
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: 5
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -1456.412835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1456.412835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1458.522028 (E_RNA)
where:
Base-Base interactions energy: -982.910
where: short stacking energy: -415.154
Base-Backbone interact. energy: -1.460
local terms energy: -474.151774
where:
bonds (distance) C4'-P energy: -92.317
bonds (distance) P-C4' energy: -100.969
flat angles C4'-P-C4' energy: -103.645
flat angles P-C4'-P energy: -58.244
tors. eta vs tors. theta energy: -118.977
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: 5, replica: 2
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -1372.194692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.194692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.807372 (E_RNA)
where:
Base-Base interactions energy: -924.194
where: short stacking energy: -404.712
Base-Backbone interact. energy: 1.039
local terms energy: -449.652310
where:
bonds (distance) C4'-P energy: -80.274
bonds (distance) P-C4' energy: -74.862
flat angles C4'-P-C4' energy: -112.690
flat angles P-C4'-P energy: -68.210
tors. eta vs tors. theta energy: -113.617
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: 8
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -1304.882722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.882722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.090626 (E_RNA)
where:
Base-Base interactions energy: -881.328
where: short stacking energy: -373.916
Base-Backbone interact. energy: -1.863
local terms energy: -422.899460
where:
bonds (distance) C4'-P energy: -88.919
bonds (distance) P-C4' energy: -90.485
flat angles C4'-P-C4' energy: -95.276
flat angles P-C4'-P energy: -46.888
tors. eta vs tors. theta energy: -101.331
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: 7, replica: 3
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -1237.019293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.019293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.590915 (E_RNA)
where:
Base-Base interactions energy: -809.571
where: short stacking energy: -348.393
Base-Backbone interact. energy: -2.375
local terms energy: -426.645262
where:
bonds (distance) C4'-P energy: -93.004
bonds (distance) P-C4' energy: -88.239
flat angles C4'-P-C4' energy: -94.006
flat angles P-C4'-P energy: -61.737
tors. eta vs tors. theta energy: -89.660
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: 8, replica: 4
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -1138.252641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.252641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.816001 (E_RNA)
where:
Base-Base interactions energy: -761.605
where: short stacking energy: -330.324
Base-Backbone interact. energy: 5.551
local terms energy: -383.762116
where:
bonds (distance) C4'-P energy: -80.097
bonds (distance) P-C4' energy: -93.563
flat angles C4'-P-C4' energy: -75.549
flat angles P-C4'-P energy: -54.516
tors. eta vs tors. theta energy: -80.037
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -1050.017571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.017571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.257273 (E_RNA)
where:
Base-Base interactions energy: -690.309
where: short stacking energy: -268.286
Base-Backbone interact. energy: -0.633
local terms energy: -360.314764
where:
bonds (distance) C4'-P energy: -71.018
bonds (distance) P-C4' energy: -89.097
flat angles C4'-P-C4' energy: -81.317
flat angles P-C4'-P energy: -50.420
tors. eta vs tors. theta energy: -68.462
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: 6
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -997.077945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.077945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.560529 (E_RNA)
where:
Base-Base interactions energy: -642.802
where: short stacking energy: -280.130
Base-Backbone interact. energy: 1.146
local terms energy: -356.904972
where:
bonds (distance) C4'-P energy: -93.290
bonds (distance) P-C4' energy: -86.192
flat angles C4'-P-C4' energy: -76.833
flat angles P-C4'-P energy: -39.453
tors. eta vs tors. theta energy: -61.137
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: 1, replica: 7
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -1756.103536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1756.103536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1756.860698 (E_RNA)
where:
Base-Base interactions energy: -1204.222
where: short stacking energy: -526.576
Base-Backbone interact. energy: -0.908
local terms energy: -551.730501
where:
bonds (distance) C4'-P energy: -96.373
bonds (distance) P-C4' energy: -106.479
flat angles C4'-P-C4' energy: -116.488
flat angles P-C4'-P energy: -68.644
tors. eta vs tors. theta energy: -163.747
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: 1
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -1696.015597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.015597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.308167 (E_RNA)
where:
Base-Base interactions energy: -1155.870
where: short stacking energy: -512.691
Base-Backbone interact. energy: 2.727
local terms energy: -544.165605
where:
bonds (distance) C4'-P energy: -103.506
bonds (distance) P-C4' energy: -99.577
flat angles C4'-P-C4' energy: -110.378
flat angles P-C4'-P energy: -72.227
tors. eta vs tors. theta energy: -158.476
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: 3, replica: 10
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -1572.128476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.128476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.188329 (E_RNA)
where:
Base-Base interactions energy: -1074.975
where: short stacking energy: -460.699
Base-Backbone interact. energy: -0.051
local terms energy: -498.163091
where:
bonds (distance) C4'-P energy: -77.430
bonds (distance) P-C4' energy: -86.881
flat angles C4'-P-C4' energy: -112.988
flat angles P-C4'-P energy: -68.860
tors. eta vs tors. theta energy: -152.004
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: 4, replica: 5
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -1454.353971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1454.353971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.581357 (E_RNA)
where:
Base-Base interactions energy: -979.819
where: short stacking energy: -440.936
Base-Backbone interact. energy: -1.059
local terms energy: -476.703475
where:
bonds (distance) C4'-P energy: -90.200
bonds (distance) P-C4' energy: -95.822
flat angles C4'-P-C4' energy: -94.617
flat angles P-C4'-P energy: -64.530
tors. eta vs tors. theta energy: -131.535
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: 2
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -1337.626238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.626238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.533187 (E_RNA)
where:
Base-Base interactions energy: -891.685
where: short stacking energy: -376.331
Base-Backbone interact. energy: 3.907
local terms energy: -451.755850
where:
bonds (distance) C4'-P energy: -76.623
bonds (distance) P-C4' energy: -100.576
flat angles C4'-P-C4' energy: -105.517
flat angles P-C4'-P energy: -64.563
tors. eta vs tors. theta energy: -104.477
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: 6, replica: 8
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -1318.883675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.883675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.330477 (E_RNA)
where:
Base-Base interactions energy: -874.544
where: short stacking energy: -376.856
Base-Backbone interact. energy: -2.768
local terms energy: -443.018306
where:
bonds (distance) C4'-P energy: -89.156
bonds (distance) P-C4' energy: -71.549
flat angles C4'-P-C4' energy: -102.989
flat angles P-C4'-P energy: -65.871
tors. eta vs tors. theta energy: -113.452
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: 7, replica: 4
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -1158.507225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.507225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.380181 (E_RNA)
where:
Base-Base interactions energy: -764.090
where: short stacking energy: -326.792
Base-Backbone interact. energy: -1.181
local terms energy: -395.108231
where:
bonds (distance) C4'-P energy: -82.482
bonds (distance) P-C4' energy: -78.152
flat angles C4'-P-C4' energy: -98.846
flat angles P-C4'-P energy: -56.161
tors. eta vs tors. theta energy: -79.467
Dist. restrs. and SS energy: 1.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -1203.712968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.712968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.832886 (E_RNA)
where:
Base-Base interactions energy: -791.541
where: short stacking energy: -349.666
Base-Backbone interact. energy: -1.660
local terms energy: -412.632124
where:
bonds (distance) C4'-P energy: -78.358
bonds (distance) P-C4' energy: -82.544
flat angles C4'-P-C4' energy: -89.353
flat angles P-C4'-P energy: -59.974
tors. eta vs tors. theta energy: -102.403
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: 9, replica: 6
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -1034.657583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.657583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.939462 (E_RNA)
where:
Base-Base interactions energy: -684.376
where: short stacking energy: -287.818
Base-Backbone interact. energy: 4.438
local terms energy: -357.001330
where:
bonds (distance) C4'-P energy: -71.890
bonds (distance) P-C4' energy: -93.377
flat angles C4'-P-C4' energy: -62.897
flat angles P-C4'-P energy: -63.244
tors. eta vs tors. theta energy: -65.593
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: 10, replica: 9
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -991.483168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.483168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.611962 (E_RNA)
where:
Base-Base interactions energy: -635.562
where: short stacking energy: -282.377
Base-Backbone interact. energy: 0.244
local terms energy: -357.294303
where:
bonds (distance) C4'-P energy: -68.568
bonds (distance) P-C4' energy: -90.108
flat angles C4'-P-C4' energy: -76.972
flat angles P-C4'-P energy: -54.176
tors. eta vs tors. theta energy: -67.470
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: 7
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1727.499543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1727.499543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1728.497347 (E_RNA)
where:
Base-Base interactions energy: -1189.077
where: short stacking energy: -517.516
Base-Backbone interact. energy: -0.192
local terms energy: -539.228356
where:
bonds (distance) C4'-P energy: -107.279
bonds (distance) P-C4' energy: -87.094
flat angles C4'-P-C4' energy: -104.692
flat angles P-C4'-P energy: -76.521
tors. eta vs tors. theta energy: -163.643
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: 1
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -1682.749207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.749207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.265216 (E_RNA)
where:
Base-Base interactions energy: -1147.052
where: short stacking energy: -505.505
Base-Backbone interact. energy: -1.436
local terms energy: -535.777446
where:
bonds (distance) C4'-P energy: -87.352
bonds (distance) P-C4' energy: -91.861
flat angles C4'-P-C4' energy: -116.301
flat angles P-C4'-P energy: -79.250
tors. eta vs tors. theta energy: -161.014
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: 3, replica: 10
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -1575.148639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.148639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1575.671105 (E_RNA)
where:
Base-Base interactions energy: -1064.095
where: short stacking energy: -457.922
Base-Backbone interact. energy: -1.533
local terms energy: -510.043478
where:
bonds (distance) C4'-P energy: -85.820
bonds (distance) P-C4' energy: -96.192
flat angles C4'-P-C4' energy: -108.445
flat angles P-C4'-P energy: -71.512
tors. eta vs tors. theta energy: -148.076
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -1494.562580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.562580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1496.326211 (E_RNA)
where:
Base-Base interactions energy: -1002.437
where: short stacking energy: -450.998
Base-Backbone interact. energy: -2.273
local terms energy: -491.615507
where:
bonds (distance) C4'-P energy: -86.681
bonds (distance) P-C4' energy: -93.483
flat angles C4'-P-C4' energy: -102.017
flat angles P-C4'-P energy: -68.768
tors. eta vs tors. theta energy: -140.666
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: 5, replica: 2
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -1347.923147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.923147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.788004 (E_RNA)
where:
Base-Base interactions energy: -929.622
where: short stacking energy: -400.680
Base-Backbone interact. energy: 2.765
local terms energy: -421.931256
where:
bonds (distance) C4'-P energy: -83.104
bonds (distance) P-C4' energy: -77.420
flat angles C4'-P-C4' energy: -92.860
flat angles P-C4'-P energy: -63.429
tors. eta vs tors. theta energy: -105.118
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: 8
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -1296.091306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.091306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.629800 (E_RNA)
where:
Base-Base interactions energy: -854.848
where: short stacking energy: -369.372
Base-Backbone interact. energy: -3.156
local terms energy: -438.626645
where:
bonds (distance) C4'-P energy: -86.237
bonds (distance) P-C4' energy: -87.014
flat angles C4'-P-C4' energy: -95.191
flat angles P-C4'-P energy: -61.044
tors. eta vs tors. theta energy: -109.140
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: 4
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -1148.431850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.431850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.509291 (E_RNA)
where:
Base-Base interactions energy: -744.044
where: short stacking energy: -342.682
Base-Backbone interact. energy: 1.070
local terms energy: -407.535699
where:
bonds (distance) C4'-P energy: -74.830
bonds (distance) P-C4' energy: -101.933
flat angles C4'-P-C4' energy: -84.123
flat angles P-C4'-P energy: -51.024
tors. eta vs tors. theta energy: -95.625
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: 8, replica: 3
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -1117.971456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.971456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.673927 (E_RNA)
where:
Base-Base interactions energy: -743.026
where: short stacking energy: -327.161
Base-Backbone interact. energy: -3.149
local terms energy: -373.499095
where:
bonds (distance) C4'-P energy: -75.996
bonds (distance) P-C4' energy: -81.984
flat angles C4'-P-C4' energy: -89.303
flat angles P-C4'-P energy: -50.646
tors. eta vs tors. theta energy: -75.570
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: 6
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -1062.287852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.287852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.040725 (E_RNA)
where:
Base-Base interactions energy: -680.208
where: short stacking energy: -302.335
Base-Backbone interact. energy: 1.532
local terms energy: -385.364556
where:
bonds (distance) C4'-P energy: -66.615
bonds (distance) P-C4' energy: -81.429
flat angles C4'-P-C4' energy: -91.756
flat angles P-C4'-P energy: -56.326
tors. eta vs tors. theta energy: -89.238
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: 9
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -978.971294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.971294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.317662 (E_RNA)
where:
Base-Base interactions energy: -659.884
where: short stacking energy: -267.587
Base-Backbone interact. energy: -0.028
local terms energy: -320.405977
where:
bonds (distance) C4'-P energy: -62.778
bonds (distance) P-C4' energy: -67.710
flat angles C4'-P-C4' energy: -75.110
flat angles P-C4'-P energy: -56.197
tors. eta vs tors. theta energy: -58.611
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: 7
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1741.000218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1741.000218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1742.206716 (E_RNA)
where:
Base-Base interactions energy: -1159.528
where: short stacking energy: -527.197
Base-Backbone interact. energy: -1.233
local terms energy: -581.445864
where:
bonds (distance) C4'-P energy: -107.027
bonds (distance) P-C4' energy: -102.591
flat angles C4'-P-C4' energy: -113.713
flat angles P-C4'-P energy: -86.536
tors. eta vs tors. theta energy: -171.579
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: 1
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -1712.111786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.111786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1713.152148 (E_RNA)
where:
Base-Base interactions energy: -1174.031
where: short stacking energy: -511.925
Base-Backbone interact. energy: -1.502
local terms energy: -537.619760
where:
bonds (distance) C4'-P energy: -88.369
bonds (distance) P-C4' energy: -101.681
flat angles C4'-P-C4' energy: -107.434
flat angles P-C4'-P energy: -82.123
tors. eta vs tors. theta energy: -158.014
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: 3, replica: 10
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -1538.682590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.682590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.193012 (E_RNA)
where:
Base-Base interactions energy: -1028.958
where: short stacking energy: -451.842
Base-Backbone interact. energy: -2.074
local terms energy: -508.160847
where:
bonds (distance) C4'-P energy: -89.517
bonds (distance) P-C4' energy: -90.695
flat angles C4'-P-C4' energy: -117.526
flat angles P-C4'-P energy: -77.799
tors. eta vs tors. theta energy: -132.623
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -1439.756110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1439.756110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.513648 (E_RNA)
where:
Base-Base interactions energy: -962.530
where: short stacking energy: -431.682
Base-Backbone interact. energy: -2.217
local terms energy: -476.766317
where:
bonds (distance) C4'-P energy: -91.181
bonds (distance) P-C4' energy: -82.965
flat angles C4'-P-C4' energy: -96.172
flat angles P-C4'-P energy: -65.962
tors. eta vs tors. theta energy: -140.487
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: 5, replica: 2
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -1331.136772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.136772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.301237 (E_RNA)
where:
Base-Base interactions energy: -876.020
where: short stacking energy: -381.997
Base-Backbone interact. energy: -1.430
local terms energy: -454.851310
where:
bonds (distance) C4'-P energy: -76.314
bonds (distance) P-C4' energy: -89.216
flat angles C4'-P-C4' energy: -100.086
flat angles P-C4'-P energy: -74.479
tors. eta vs tors. theta energy: -114.756
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: 6, replica: 8
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -1278.210379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.210379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.259125 (E_RNA)
where:
Base-Base interactions energy: -878.910
where: short stacking energy: -381.195
Base-Backbone interact. energy: -3.452
local terms energy: -397.896684
where:
bonds (distance) C4'-P energy: -83.684
bonds (distance) P-C4' energy: -71.410
flat angles C4'-P-C4' energy: -97.057
flat angles P-C4'-P energy: -49.822
tors. eta vs tors. theta energy: -95.924
Dist. restrs. and SS energy: 2.049 (S_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: 184
Temperature: 1.200000
Total energy: -1199.275398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.275398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.317515 (E_RNA)
where:
Base-Base interactions energy: -772.955
where: short stacking energy: -361.853
Base-Backbone interact. energy: -3.813
local terms energy: -424.548879
where:
bonds (distance) C4'-P energy: -85.012
bonds (distance) P-C4' energy: -92.323
flat angles C4'-P-C4' energy: -92.754
flat angles P-C4'-P energy: -63.219
tors. eta vs tors. theta energy: -91.241
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: 3
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -1119.028491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.028491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.377526 (E_RNA)
where:
Base-Base interactions energy: -727.568
where: short stacking energy: -314.189
Base-Backbone interact. energy: -2.302
local terms energy: -391.508308
where:
bonds (distance) C4'-P energy: -75.025
bonds (distance) P-C4' energy: -93.137
flat angles C4'-P-C4' energy: -92.270
flat angles P-C4'-P energy: -48.128
tors. eta vs tors. theta energy: -82.947
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: 9, replica: 6
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -1031.875986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.875986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.477102 (E_RNA)
where:
Base-Base interactions energy: -663.373
where: short stacking energy: -283.655
Base-Backbone interact. energy: 2.748
local terms energy: -373.851716
where:
bonds (distance) C4'-P energy: -81.418
bonds (distance) P-C4' energy: -93.637
flat angles C4'-P-C4' energy: -89.666
flat angles P-C4'-P energy: -49.259
tors. eta vs tors. theta energy: -59.872
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: 10, replica: 9
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -966.420224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.420224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.913550 (E_RNA)
where:
Base-Base interactions energy: -636.560
where: short stacking energy: -260.985
Base-Backbone interact. energy: -0.285
local terms energy: -331.069079
where:
bonds (distance) C4'-P energy: -67.758
bonds (distance) P-C4' energy: -85.703
flat angles C4'-P-C4' energy: -69.403
flat angles P-C4'-P energy: -43.262
tors. eta vs tors. theta energy: -64.942
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: 1, replica: 7
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1711.131555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.131555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.800075 (E_RNA)
where:
Base-Base interactions energy: -1172.957
where: short stacking energy: -518.034
Base-Backbone interact. energy: -3.124
local terms energy: -536.719222
where:
bonds (distance) C4'-P energy: -92.101
bonds (distance) P-C4' energy: -89.334
flat angles C4'-P-C4' energy: -114.032
flat angles P-C4'-P energy: -76.491
tors. eta vs tors. theta energy: -164.761
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: 2, replica: 1
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -1684.695540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.695540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.753893 (E_RNA)
where:
Base-Base interactions energy: -1149.736
where: short stacking energy: -496.115
Base-Backbone interact. energy: -0.586
local terms energy: -535.431261
where:
bonds (distance) C4'-P energy: -94.620
bonds (distance) P-C4' energy: -96.892
flat angles C4'-P-C4' energy: -106.913
flat angles P-C4'-P energy: -71.817
tors. eta vs tors. theta energy: -165.189
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: 185
Temperature: 1.000000
Total energy: -1489.043550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1489.043550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1490.691613 (E_RNA)
where:
Base-Base interactions energy: -993.780
where: short stacking energy: -440.266
Base-Backbone interact. energy: -3.491
local terms energy: -493.420597
where:
bonds (distance) C4'-P energy: -90.106
bonds (distance) P-C4' energy: -87.113
flat angles C4'-P-C4' energy: -108.968
flat angles P-C4'-P energy: -74.550
tors. eta vs tors. theta energy: -132.683
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: 4, replica: 5
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -1485.207482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.207482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1486.531001 (E_RNA)
where:
Base-Base interactions energy: -976.523
where: short stacking energy: -456.370
Base-Backbone interact. energy: -0.172
local terms energy: -509.836173
where:
bonds (distance) C4'-P energy: -90.684
bonds (distance) P-C4' energy: -102.784
flat angles C4'-P-C4' energy: -106.129
flat angles P-C4'-P energy: -67.521
tors. eta vs tors. theta energy: -142.718
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: 5, replica: 2
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -1347.507029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.507029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.620640 (E_RNA)
where:
Base-Base interactions energy: -889.402
where: short stacking energy: -407.967
Base-Backbone interact. energy: -1.326
local terms energy: -457.892322
where:
bonds (distance) C4'-P energy: -80.904
bonds (distance) P-C4' energy: -91.237
flat angles C4'-P-C4' energy: -102.929
flat angles P-C4'-P energy: -61.716
tors. eta vs tors. theta energy: -121.107
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: 6, replica: 8
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -1276.218262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.218262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.993904 (E_RNA)
where:
Base-Base interactions energy: -867.068
where: short stacking energy: -358.870
Base-Backbone interact. energy: -2.771
local terms energy: -408.155439
where:
bonds (distance) C4'-P energy: -79.385
bonds (distance) P-C4' energy: -78.480
flat angles C4'-P-C4' energy: -98.235
flat angles P-C4'-P energy: -55.825
tors. eta vs tors. theta energy: -96.231
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: 185
Temperature: 1.200000
Total energy: -1152.613782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.613782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.968487 (E_RNA)
where:
Base-Base interactions energy: -729.755
where: short stacking energy: -336.016
Base-Backbone interact. energy: -1.169
local terms energy: -425.043783
where:
bonds (distance) C4'-P energy: -87.887
bonds (distance) P-C4' energy: -87.415
flat angles C4'-P-C4' energy: -84.653
flat angles P-C4'-P energy: -68.924
tors. eta vs tors. theta energy: -96.165
Dist. restrs. and SS energy: 3.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -1166.350240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.350240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.168720 (E_RNA)
where:
Base-Base interactions energy: -781.206
where: short stacking energy: -331.634
Base-Backbone interact. energy: -0.920
local terms energy: -385.042721
where:
bonds (distance) C4'-P energy: -61.425
bonds (distance) P-C4' energy: -83.056
flat angles C4'-P-C4' energy: -95.124
flat angles P-C4'-P energy: -56.357
tors. eta vs tors. theta energy: -89.081
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: 9, replica: 6
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -1065.150482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.150482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.172852 (E_RNA)
where:
Base-Base interactions energy: -725.341
where: short stacking energy: -334.431
Base-Backbone interact. energy: -0.834
local terms energy: -340.997951
where:
bonds (distance) C4'-P energy: -76.436
bonds (distance) P-C4' energy: -70.647
flat angles C4'-P-C4' energy: -80.094
flat angles P-C4'-P energy: -45.009
tors. eta vs tors. theta energy: -68.813
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: 10, replica: 9
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -955.465567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.465567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.353979 (E_RNA)
where:
Base-Base interactions energy: -646.595
where: short stacking energy: -272.750
Base-Backbone interact. energy: 2.042
local terms energy: -313.801295
where:
bonds (distance) C4'-P energy: -55.368
bonds (distance) P-C4' energy: -77.994
flat angles C4'-P-C4' energy: -70.669
flat angles P-C4'-P energy: -48.379
tors. eta vs tors. theta energy: -61.390
Dist. restrs. and SS energy: 2.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1710.949933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.949933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.441157 (E_RNA)
where:
Base-Base interactions energy: -1186.351
where: short stacking energy: -530.850
Base-Backbone interact. energy: -1.780
local terms energy: -524.309990
where:
bonds (distance) C4'-P energy: -70.097
bonds (distance) P-C4' energy: -98.584
flat angles C4'-P-C4' energy: -119.020
flat angles P-C4'-P energy: -70.834
tors. eta vs tors. theta energy: -165.774
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: 2, replica: 1
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -1691.836696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.836696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.633579 (E_RNA)
where:
Base-Base interactions energy: -1156.830
where: short stacking energy: -497.204
Base-Backbone interact. energy: -0.003
local terms energy: -536.800791
where:
bonds (distance) C4'-P energy: -90.525
bonds (distance) P-C4' energy: -87.861
flat angles C4'-P-C4' energy: -118.484
flat angles P-C4'-P energy: -81.783
tors. eta vs tors. theta energy: -158.148
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -1545.723467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.723467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.745425 (E_RNA)
where:
Base-Base interactions energy: -1046.559
where: short stacking energy: -441.061
Base-Backbone interact. energy: -0.342
local terms energy: -499.844248
where:
bonds (distance) C4'-P energy: -90.833
bonds (distance) P-C4' energy: -93.567
flat angles C4'-P-C4' energy: -106.710
flat angles P-C4'-P energy: -67.143
tors. eta vs tors. theta energy: -141.591
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: 10
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -1462.933264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.933264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.466697 (E_RNA)
where:
Base-Base interactions energy: -973.695
where: short stacking energy: -415.141
Base-Backbone interact. energy: -0.174
local terms energy: -490.597573
where:
bonds (distance) C4'-P energy: -97.857
bonds (distance) P-C4' energy: -101.754
flat angles C4'-P-C4' energy: -96.278
flat angles P-C4'-P energy: -63.593
tors. eta vs tors. theta energy: -131.116
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: 2
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -1354.040510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.040510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.027297 (E_RNA)
where:
Base-Base interactions energy: -883.293
where: short stacking energy: -395.353
Base-Backbone interact. energy: -1.675
local terms energy: -471.059840
where:
bonds (distance) C4'-P energy: -78.209
bonds (distance) P-C4' energy: -90.480
flat angles C4'-P-C4' energy: -109.034
flat angles P-C4'-P energy: -72.710
tors. eta vs tors. theta energy: -120.627
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: 6, replica: 8
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -1291.172717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.172717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.298159 (E_RNA)
where:
Base-Base interactions energy: -854.241
where: short stacking energy: -355.115
Base-Backbone interact. energy: -0.889
local terms energy: -438.168235
where:
bonds (distance) C4'-P energy: -88.558
bonds (distance) P-C4' energy: -94.049
flat angles C4'-P-C4' energy: -90.679
flat angles P-C4'-P energy: -66.327
tors. eta vs tors. theta energy: -98.555
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: 7, replica: 4
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -1150.483264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.483264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.718457 (E_RNA)
where:
Base-Base interactions energy: -766.000
where: short stacking energy: -334.201
Base-Backbone interact. energy: 5.495
local terms energy: -391.213288
where:
bonds (distance) C4'-P energy: -71.784
bonds (distance) P-C4' energy: -104.494
flat angles C4'-P-C4' energy: -102.155
flat angles P-C4'-P energy: -44.887
tors. eta vs tors. theta energy: -67.894
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: 8, replica: 3
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -1147.647625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.647625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.654151 (E_RNA)
where:
Base-Base interactions energy: -769.114
where: short stacking energy: -328.802
Base-Backbone interact. energy: -2.405
local terms energy: -377.135040
where:
bonds (distance) C4'-P energy: -66.538
bonds (distance) P-C4' energy: -82.536
flat angles C4'-P-C4' energy: -87.484
flat angles P-C4'-P energy: -56.208
tors. eta vs tors. theta energy: -84.370
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: 9, replica: 6
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -1055.288764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.288764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.494287 (E_RNA)
where:
Base-Base interactions energy: -673.660
where: short stacking energy: -291.313
Base-Backbone interact. energy: 0.409
local terms energy: -383.243240
where:
bonds (distance) C4'-P energy: -83.258
bonds (distance) P-C4' energy: -81.335
flat angles C4'-P-C4' energy: -84.821
flat angles P-C4'-P energy: -51.936
tors. eta vs tors. theta energy: -81.893
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -960.683671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.683671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.704713 (E_RNA)
where:
Base-Base interactions energy: -631.966
where: short stacking energy: -284.706
Base-Backbone interact. energy: -1.719
local terms energy: -329.018918
where:
bonds (distance) C4'-P energy: -53.702
bonds (distance) P-C4' energy: -83.723
flat angles C4'-P-C4' energy: -65.441
flat angles P-C4'-P energy: -54.129
tors. eta vs tors. theta energy: -72.024
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -1709.459656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.459656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.379507 (E_RNA)
where:
Base-Base interactions energy: -1155.510
where: short stacking energy: -534.989
Base-Backbone interact. energy: -2.848
local terms energy: -552.021520
where:
bonds (distance) C4'-P energy: -93.927
bonds (distance) P-C4' energy: -79.926
flat angles C4'-P-C4' energy: -122.611
flat angles P-C4'-P energy: -81.808
tors. eta vs tors. theta energy: -173.750
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: 1
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -1702.570155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.570155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.304746 (E_RNA)
where:
Base-Base interactions energy: -1155.056
where: short stacking energy: -513.856
Base-Backbone interact. energy: 2.478
local terms energy: -550.727420
where:
bonds (distance) C4'-P energy: -93.691
bonds (distance) P-C4' energy: -96.947
flat angles C4'-P-C4' energy: -115.784
flat angles P-C4'-P energy: -81.951
tors. eta vs tors. theta energy: -162.355
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: 5
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -1570.113065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.113065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.285735 (E_RNA)
where:
Base-Base interactions energy: -1067.900
where: short stacking energy: -449.992
Base-Backbone interact. energy: -0.005
local terms energy: -504.380708
where:
bonds (distance) C4'-P energy: -93.409
bonds (distance) P-C4' energy: -94.481
flat angles C4'-P-C4' energy: -112.392
flat angles P-C4'-P energy: -74.690
tors. eta vs tors. theta energy: -129.408
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: 10
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -1443.915320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1443.915320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.817698 (E_RNA)
where:
Base-Base interactions energy: -960.420
where: short stacking energy: -435.070
Base-Backbone interact. energy: -0.985
local terms energy: -483.413469
where:
bonds (distance) C4'-P energy: -79.898
bonds (distance) P-C4' energy: -90.735
flat angles C4'-P-C4' energy: -107.155
flat angles P-C4'-P energy: -70.734
tors. eta vs tors. theta energy: -134.891
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: 5, replica: 2
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -1429.034557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.034557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.975687 (E_RNA)
where:
Base-Base interactions energy: -948.386
where: short stacking energy: -424.425
Base-Backbone interact. energy: -0.565
local terms energy: -481.023890
where:
bonds (distance) C4'-P energy: -86.466
bonds (distance) P-C4' energy: -88.559
flat angles C4'-P-C4' energy: -100.411
flat angles P-C4'-P energy: -74.751
tors. eta vs tors. theta energy: -130.836
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -1292.530254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.530254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.557780 (E_RNA)
where:
Base-Base interactions energy: -841.781
where: short stacking energy: -363.461
Base-Backbone interact. energy: 4.908
local terms energy: -457.684760
where:
bonds (distance) C4'-P energy: -84.370
bonds (distance) P-C4' energy: -103.698
flat angles C4'-P-C4' energy: -95.415
flat angles P-C4'-P energy: -61.467
tors. eta vs tors. theta energy: -112.735
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: 7, replica: 4
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -1154.229702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.229702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.231061 (E_RNA)
where:
Base-Base interactions energy: -752.144
where: short stacking energy: -327.634
Base-Backbone interact. energy: 2.352
local terms energy: -406.439069
where:
bonds (distance) C4'-P energy: -87.830
bonds (distance) P-C4' energy: -84.520
flat angles C4'-P-C4' energy: -83.470
flat angles P-C4'-P energy: -66.384
tors. eta vs tors. theta energy: -84.235
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: 3
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -1217.124100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.124100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.890088 (E_RNA)
where:
Base-Base interactions energy: -833.380
where: short stacking energy: -352.131
Base-Backbone interact. energy: -0.074
local terms energy: -384.435616
where:
bonds (distance) C4'-P energy: -77.318
bonds (distance) P-C4' energy: -75.608
flat angles C4'-P-C4' energy: -74.923
flat angles P-C4'-P energy: -55.354
tors. eta vs tors. theta energy: -101.232
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: 9, replica: 6
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -1053.398177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.398177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.849302 (E_RNA)
where:
Base-Base interactions energy: -679.018
where: short stacking energy: -293.107
Base-Backbone interact. energy: 2.458
local terms energy: -378.288610
where:
bonds (distance) C4'-P energy: -71.967
bonds (distance) P-C4' energy: -97.945
flat angles C4'-P-C4' energy: -79.883
flat angles P-C4'-P energy: -62.123
tors. eta vs tors. theta energy: -66.370
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: 10, replica: 9
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -984.075962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.075962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.948035 (E_RNA)
where:
Base-Base interactions energy: -650.684
where: short stacking energy: -262.229
Base-Backbone interact. energy: -0.212
local terms energy: -334.051675
where:
bonds (distance) C4'-P energy: -63.289
bonds (distance) P-C4' energy: -73.968
flat angles C4'-P-C4' energy: -83.186
flat angles P-C4'-P energy: -51.732
tors. eta vs tors. theta energy: -61.877
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: 1, replica: 7
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -1700.072562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.072562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1700.820050 (E_RNA)
where:
Base-Base interactions energy: -1157.318
where: short stacking energy: -515.289
Base-Backbone interact. energy: -2.035
local terms energy: -541.466976
where:
bonds (distance) C4'-P energy: -102.150
bonds (distance) P-C4' energy: -95.619
flat angles C4'-P-C4' energy: -109.878
flat angles P-C4'-P energy: -73.387
tors. eta vs tors. theta energy: -160.433
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: 2, replica: 1
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -1703.905179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.905179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.818749 (E_RNA)
where:
Base-Base interactions energy: -1165.839
where: short stacking energy: -501.080
Base-Backbone interact. energy: -1.720
local terms energy: -537.259852
where:
bonds (distance) C4'-P energy: -94.839
bonds (distance) P-C4' energy: -98.409
flat angles C4'-P-C4' energy: -104.715
flat angles P-C4'-P energy: -75.951
tors. eta vs tors. theta energy: -163.346
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: 5
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -1579.868250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.868250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.365914 (E_RNA)
where:
Base-Base interactions energy: -1046.738
where: short stacking energy: -477.488
Base-Backbone interact. energy: -1.193
local terms energy: -533.435858
where:
bonds (distance) C4'-P energy: -107.238
bonds (distance) P-C4' energy: -97.415
flat angles C4'-P-C4' energy: -102.027
flat angles P-C4'-P energy: -75.879
tors. eta vs tors. theta energy: -150.876
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: 188
Temperature: 1.050000
Total energy: -1454.877222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1454.877222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.592331 (E_RNA)
where:
Base-Base interactions energy: -986.345
where: short stacking energy: -424.966
Base-Backbone interact. energy: -1.392
local terms energy: -467.855134
where:
bonds (distance) C4'-P energy: -98.105
bonds (distance) P-C4' energy: -85.144
flat angles C4'-P-C4' energy: -100.182
flat angles P-C4'-P energy: -55.391
tors. eta vs tors. theta energy: -129.033
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -1361.361180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.361180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.101762 (E_RNA)
where:
Base-Base interactions energy: -885.510
where: short stacking energy: -398.349
Base-Backbone interact. energy: -1.708
local terms energy: -474.884055
where:
bonds (distance) C4'-P energy: -80.035
bonds (distance) P-C4' energy: -102.335
flat angles C4'-P-C4' energy: -96.902
flat angles P-C4'-P energy: -67.687
tors. eta vs tors. theta energy: -127.924
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -1324.291964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.291964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.551390 (E_RNA)
where:
Base-Base interactions energy: -899.217
where: short stacking energy: -387.425
Base-Backbone interact. energy: -1.136
local terms energy: -425.197869
where:
bonds (distance) C4'-P energy: -79.291
bonds (distance) P-C4' energy: -82.572
flat angles C4'-P-C4' energy: -95.802
flat angles P-C4'-P energy: -49.555
tors. eta vs tors. theta energy: -117.977
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: 7, replica: 3
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -1236.639203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.639203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.471459 (E_RNA)
where:
Base-Base interactions energy: -820.656
where: short stacking energy: -347.272
Base-Backbone interact. energy: -0.707
local terms energy: -416.108304
where:
bonds (distance) C4'-P energy: -79.662
bonds (distance) P-C4' energy: -90.463
flat angles C4'-P-C4' energy: -88.825
flat angles P-C4'-P energy: -57.938
tors. eta vs tors. theta energy: -99.221
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -1106.696566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.696566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.490440 (E_RNA)
where:
Base-Base interactions energy: -714.919
where: short stacking energy: -294.516
Base-Backbone interact. energy: 0.537
local terms energy: -394.108106
where:
bonds (distance) C4'-P energy: -80.134
bonds (distance) P-C4' energy: -83.932
flat angles C4'-P-C4' energy: -90.603
flat angles P-C4'-P energy: -66.489
tors. eta vs tors. theta energy: -72.950
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: 9, replica: 6
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -1062.037794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.037794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.775906 (E_RNA)
where:
Base-Base interactions energy: -682.696
where: short stacking energy: -292.477
Base-Backbone interact. energy: 2.299
local terms energy: -383.379009
where:
bonds (distance) C4'-P energy: -74.080
bonds (distance) P-C4' energy: -85.721
flat angles C4'-P-C4' energy: -89.291
flat angles P-C4'-P energy: -55.984
tors. eta vs tors. theta energy: -78.302
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -966.185581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.185581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.112011 (E_RNA)
where:
Base-Base interactions energy: -634.932
where: short stacking energy: -269.094
Base-Backbone interact. energy: 2.709
local terms energy: -336.888633
where:
bonds (distance) C4'-P energy: -99.530
bonds (distance) P-C4' energy: -74.661
flat angles C4'-P-C4' energy: -66.047
flat angles P-C4'-P energy: -37.465
tors. eta vs tors. theta energy: -59.186
Dist. restrs. and SS energy: 2.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -1694.955412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1694.955412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1695.883767 (E_RNA)
where:
Base-Base interactions energy: -1150.383
where: short stacking energy: -531.327
Base-Backbone interact. energy: 2.297
local terms energy: -547.797488
where:
bonds (distance) C4'-P energy: -102.275
bonds (distance) P-C4' energy: -100.002
flat angles C4'-P-C4' energy: -109.841
flat angles P-C4'-P energy: -72.611
tors. eta vs tors. theta energy: -163.068
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: 2, replica: 1
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -1694.961512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1694.961512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1695.868486 (E_RNA)
where:
Base-Base interactions energy: -1151.336
where: short stacking energy: -484.475
Base-Backbone interact. energy: -0.467
local terms energy: -544.065542
where:
bonds (distance) C4'-P energy: -89.963
bonds (distance) P-C4' energy: -98.872
flat angles C4'-P-C4' energy: -114.190
flat angles P-C4'-P energy: -87.802
tors. eta vs tors. theta energy: -153.238
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: 3, replica: 5
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -1578.693243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1578.693243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1579.001432 (E_RNA)
where:
Base-Base interactions energy: -1076.328
where: short stacking energy: -478.810
Base-Backbone interact. energy: 3.088
local terms energy: -505.761824
where:
bonds (distance) C4'-P energy: -81.218
bonds (distance) P-C4' energy: -85.662
flat angles C4'-P-C4' energy: -108.479
flat angles P-C4'-P energy: -70.653
tors. eta vs tors. theta energy: -159.750
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -1503.637152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.637152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.133275 (E_RNA)
where:
Base-Base interactions energy: -1023.971
where: short stacking energy: -440.078
Base-Backbone interact. energy: -2.324
local terms energy: -477.838051
where:
bonds (distance) C4'-P energy: -83.631
bonds (distance) P-C4' energy: -93.271
flat angles C4'-P-C4' energy: -101.616
flat angles P-C4'-P energy: -69.147
tors. eta vs tors. theta energy: -130.173
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: 2
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -1364.327106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.327106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.652555 (E_RNA)
where:
Base-Base interactions energy: -889.651
where: short stacking energy: -368.191
Base-Backbone interact. energy: -0.857
local terms energy: -474.144045
where:
bonds (distance) C4'-P energy: -85.808
bonds (distance) P-C4' energy: -96.020
flat angles C4'-P-C4' energy: -97.139
flat angles P-C4'-P energy: -77.512
tors. eta vs tors. theta energy: -117.665
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -1330.596266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.596266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.033137 (E_RNA)
where:
Base-Base interactions energy: -896.546
where: short stacking energy: -392.883
Base-Backbone interact. energy: -0.050
local terms energy: -435.437016
where:
bonds (distance) C4'-P energy: -77.383
bonds (distance) P-C4' energy: -84.626
flat angles C4'-P-C4' energy: -97.702
flat angles P-C4'-P energy: -62.982
tors. eta vs tors. theta energy: -112.744
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: 7, replica: 3
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -1231.379335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.379335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.030835 (E_RNA)
where:
Base-Base interactions energy: -808.381
where: short stacking energy: -340.064
Base-Backbone interact. energy: 1.377
local terms energy: -425.027128
where:
bonds (distance) C4'-P energy: -79.785
bonds (distance) P-C4' energy: -87.664
flat angles C4'-P-C4' energy: -91.626
flat angles P-C4'-P energy: -64.623
tors. eta vs tors. theta energy: -101.330
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: 4
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -1154.140604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.140604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.825526 (E_RNA)
where:
Base-Base interactions energy: -743.998
where: short stacking energy: -324.893
Base-Backbone interact. energy: -0.323
local terms energy: -413.504887
where:
bonds (distance) C4'-P energy: -86.084
bonds (distance) P-C4' energy: -92.498
flat angles C4'-P-C4' energy: -94.973
flat angles P-C4'-P energy: -50.260
tors. eta vs tors. theta energy: -89.690
Dist. restrs. and SS energy: 3.685 (S_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: 189
Temperature: 1.300000
Total energy: -1041.381440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.381440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.497553 (E_RNA)
where:
Base-Base interactions energy: -685.129
where: short stacking energy: -288.644
Base-Backbone interact. energy: -0.268
local terms energy: -359.100381
where:
bonds (distance) C4'-P energy: -64.108
bonds (distance) P-C4' energy: -83.843
flat angles C4'-P-C4' energy: -86.316
flat angles P-C4'-P energy: -57.492
tors. eta vs tors. theta energy: -67.342
Dist. restrs. and SS energy: 3.116 (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: 9
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -973.379499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.379499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.506718 (E_RNA)
where:
Base-Base interactions energy: -664.643
where: short stacking energy: -273.997
Base-Backbone interact. energy: 1.015
local terms energy: -310.878388
where:
bonds (distance) C4'-P energy: -64.462
bonds (distance) P-C4' energy: -68.418
flat angles C4'-P-C4' energy: -73.349
flat angles P-C4'-P energy: -38.399
tors. eta vs tors. theta energy: -66.251
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: 1, replica: 7
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1689.926043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.926043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.409857 (E_RNA)
where:
Base-Base interactions energy: -1150.650
where: short stacking energy: -519.398
Base-Backbone interact. energy: -1.607
local terms energy: -539.152866
where:
bonds (distance) C4'-P energy: -95.819
bonds (distance) P-C4' energy: -104.975
flat angles C4'-P-C4' energy: -107.748
flat angles P-C4'-P energy: -71.294
tors. eta vs tors. theta energy: -159.317
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: 2, replica: 1
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -1703.061409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.061409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.816061 (E_RNA)
where:
Base-Base interactions energy: -1173.848
where: short stacking energy: -509.463
Base-Backbone interact. energy: -2.651
local terms energy: -527.317025
where:
bonds (distance) C4'-P energy: -88.546
bonds (distance) P-C4' energy: -99.300
flat angles C4'-P-C4' energy: -108.764
flat angles P-C4'-P energy: -73.885
tors. eta vs tors. theta energy: -156.823
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: 10
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -1555.448402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.448402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.524266 (E_RNA)
where:
Base-Base interactions energy: -1054.903
where: short stacking energy: -471.545
Base-Backbone interact. energy: -2.877
local terms energy: -498.744224
where:
bonds (distance) C4'-P energy: -92.063
bonds (distance) P-C4' energy: -77.533
flat angles C4'-P-C4' energy: -107.888
flat angles P-C4'-P energy: -80.131
tors. eta vs tors. theta energy: -141.130
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -1499.613156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.613156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.186291 (E_RNA)
where:
Base-Base interactions energy: -1027.202
where: short stacking energy: -435.972
Base-Backbone interact. energy: -1.594
local terms energy: -471.390210
where:
bonds (distance) C4'-P energy: -95.010
bonds (distance) P-C4' energy: -84.746
flat angles C4'-P-C4' energy: -102.328
flat angles P-C4'-P energy: -57.768
tors. eta vs tors. theta energy: -131.539
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: 8
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -1352.922100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.922100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.926315 (E_RNA)
where:
Base-Base interactions energy: -861.977
where: short stacking energy: -387.788
Base-Backbone interact. energy: -2.832
local terms energy: -489.117429
where:
bonds (distance) C4'-P energy: -95.725
bonds (distance) P-C4' energy: -99.730
flat angles C4'-P-C4' energy: -95.457
flat angles P-C4'-P energy: -70.982
tors. eta vs tors. theta energy: -127.223
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -1340.655694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.655694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.617175 (E_RNA)
where:
Base-Base interactions energy: -908.618
where: short stacking energy: -415.852
Base-Backbone interact. energy: -0.369
local terms energy: -432.630138
where:
bonds (distance) C4'-P energy: -82.648
bonds (distance) P-C4' energy: -81.359
flat angles C4'-P-C4' energy: -92.371
flat angles P-C4'-P energy: -54.446
tors. eta vs tors. theta energy: -121.805
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -1237.895358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.895358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.067081 (E_RNA)
where:
Base-Base interactions energy: -820.277
where: short stacking energy: -374.555
Base-Backbone interact. energy: 1.825
local terms energy: -420.615132
where:
bonds (distance) C4'-P energy: -77.473
bonds (distance) P-C4' energy: -84.554
flat angles C4'-P-C4' energy: -91.132
flat angles P-C4'-P energy: -67.265
tors. eta vs tors. theta energy: -100.192
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: 8, replica: 4
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -1131.517924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.517924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.592717 (E_RNA)
where:
Base-Base interactions energy: -724.755
where: short stacking energy: -314.939
Base-Backbone interact. energy: 1.210
local terms energy: -409.047845
where:
bonds (distance) C4'-P energy: -91.631
bonds (distance) P-C4' energy: -88.507
flat angles C4'-P-C4' energy: -82.412
flat angles P-C4'-P energy: -65.584
tors. eta vs tors. theta energy: -80.914
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: 9
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -1001.879696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.879696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.997592 (E_RNA)
where:
Base-Base interactions energy: -671.446
where: short stacking energy: -295.675
Base-Backbone interact. energy: -2.313
local terms energy: -329.238221
where:
bonds (distance) C4'-P energy: -77.668
bonds (distance) P-C4' energy: -69.816
flat angles C4'-P-C4' energy: -77.846
flat angles P-C4'-P energy: -34.352
tors. eta vs tors. theta energy: -69.556
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -1014.322504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.322504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.359040 (E_RNA)
where:
Base-Base interactions energy: -669.527
where: short stacking energy: -298.652
Base-Backbone interact. energy: -0.227
local terms energy: -346.604542
where:
bonds (distance) C4'-P energy: -74.246
bonds (distance) P-C4' energy: -73.190
flat angles C4'-P-C4' energy: -84.132
flat angles P-C4'-P energy: -46.207
tors. eta vs tors. theta energy: -68.829
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1710.722134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.722134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.279020 (E_RNA)
where:
Base-Base interactions energy: -1162.367
where: short stacking energy: -524.253
Base-Backbone interact. energy: -1.885
local terms energy: -548.026336
where:
bonds (distance) C4'-P energy: -89.738
bonds (distance) P-C4' energy: -102.510
flat angles C4'-P-C4' energy: -119.600
flat angles P-C4'-P energy: -70.096
tors. eta vs tors. theta energy: -166.082
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: 2, replica: 1
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -1686.879868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.879868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1687.842504 (E_RNA)
where:
Base-Base interactions energy: -1152.365
where: short stacking energy: -487.126
Base-Backbone interact. energy: -1.284
local terms energy: -534.193455
where:
bonds (distance) C4'-P energy: -92.847
bonds (distance) P-C4' energy: -91.753
flat angles C4'-P-C4' energy: -111.956
flat angles P-C4'-P energy: -83.120
tors. eta vs tors. theta energy: -154.517
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: 191
Temperature: 1.000000
Total energy: -1524.345053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.345053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.196859 (E_RNA)
where:
Base-Base interactions energy: -1019.428
where: short stacking energy: -448.401
Base-Backbone interact. energy: -2.756
local terms energy: -503.013267
where:
bonds (distance) C4'-P energy: -91.418
bonds (distance) P-C4' energy: -86.849
flat angles C4'-P-C4' energy: -105.301
flat angles P-C4'-P energy: -69.905
tors. eta vs tors. theta energy: -149.541
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: 4, replica: 5
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -1424.660924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.660924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1426.309007 (E_RNA)
where:
Base-Base interactions energy: -978.619
where: short stacking energy: -426.572
Base-Backbone interact. energy: -2.382
local terms energy: -445.308150
where:
bonds (distance) C4'-P energy: -66.249
bonds (distance) P-C4' energy: -80.954
flat angles C4'-P-C4' energy: -110.592
flat angles P-C4'-P energy: -63.570
tors. eta vs tors. theta energy: -123.944
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: 5, replica: 8
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -1346.522840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.522840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.133395 (E_RNA)
where:
Base-Base interactions energy: -907.159
where: short stacking energy: -405.350
Base-Backbone interact. energy: 1.646
local terms energy: -443.620395
where:
bonds (distance) C4'-P energy: -75.692
bonds (distance) P-C4' energy: -89.558
flat angles C4'-P-C4' energy: -103.967
flat angles P-C4'-P energy: -58.949
tors. eta vs tors. theta energy: -115.454
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -1312.036441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.036441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.064569 (E_RNA)
where:
Base-Base interactions energy: -863.765
where: short stacking energy: -375.939
Base-Backbone interact. energy: -1.367
local terms energy: -447.932655
where:
bonds (distance) C4'-P energy: -84.250
bonds (distance) P-C4' energy: -89.612
flat angles C4'-P-C4' energy: -98.417
flat angles P-C4'-P energy: -58.543
tors. eta vs tors. theta energy: -117.112
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: 3
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -1221.597700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.597700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.810501 (E_RNA)
where:
Base-Base interactions energy: -791.482
where: short stacking energy: -338.114
Base-Backbone interact. energy: -5.099
local terms energy: -427.229078
where:
bonds (distance) C4'-P energy: -91.754
bonds (distance) P-C4' energy: -101.202
flat angles C4'-P-C4' energy: -90.318
flat angles P-C4'-P energy: -49.964
tors. eta vs tors. theta energy: -93.992
Dist. restrs. and SS energy: 2.213 (S_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: 191
Temperature: 1.250000
Total energy: -1140.028592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.028592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.612827 (E_RNA)
where:
Base-Base interactions energy: -757.993
where: short stacking energy: -324.052
Base-Backbone interact. energy: -1.758
local terms energy: -380.861675
where:
bonds (distance) C4'-P energy: -79.559
bonds (distance) P-C4' energy: -51.700
flat angles C4'-P-C4' energy: -91.754
flat angles P-C4'-P energy: -66.018
tors. eta vs tors. theta energy: -91.831
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -1005.963844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.963844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.837787 (E_RNA)
where:
Base-Base interactions energy: -659.046
where: short stacking energy: -271.631
Base-Backbone interact. energy: -2.706
local terms energy: -346.085753
where:
bonds (distance) C4'-P energy: -81.394
bonds (distance) P-C4' energy: -93.196
flat angles C4'-P-C4' energy: -76.675
flat angles P-C4'-P energy: -34.900
tors. eta vs tors. theta energy: -59.921
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: 10, replica: 6
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -1004.230309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.230309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.985922 (E_RNA)
where:
Base-Base interactions energy: -647.603
where: short stacking energy: -286.143
Base-Backbone interact. energy: -1.798
local terms energy: -356.584386
where:
bonds (distance) C4'-P energy: -69.570
bonds (distance) P-C4' energy: -77.427
flat angles C4'-P-C4' energy: -98.457
flat angles P-C4'-P energy: -50.327
tors. eta vs tors. theta energy: -60.803
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: 1, replica: 1
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1720.656009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1720.656009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1721.532822 (E_RNA)
where:
Base-Base interactions energy: -1186.769
where: short stacking energy: -511.555
Base-Backbone interact. energy: -0.664
local terms energy: -534.099856
where:
bonds (distance) C4'-P energy: -95.143
bonds (distance) P-C4' energy: -101.787
flat angles C4'-P-C4' energy: -105.188
flat angles P-C4'-P energy: -77.270
tors. eta vs tors. theta energy: -154.713
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: 2, replica: 7
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -1652.378224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.378224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.893212 (E_RNA)
where:
Base-Base interactions energy: -1124.228
where: short stacking energy: -504.934
Base-Backbone interact. energy: 0.542
local terms energy: -530.206878
where:
bonds (distance) C4'-P energy: -80.586
bonds (distance) P-C4' energy: -93.648
flat angles C4'-P-C4' energy: -114.274
flat angles P-C4'-P energy: -76.315
tors. eta vs tors. theta energy: -165.384
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: 3, replica: 10
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -1547.892302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.892302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.765431 (E_RNA)
where:
Base-Base interactions energy: -1040.876
where: short stacking energy: -452.300
Base-Backbone interact. energy: 1.132
local terms energy: -509.021966
where:
bonds (distance) C4'-P energy: -95.071
bonds (distance) P-C4' energy: -90.686
flat angles C4'-P-C4' energy: -99.958
flat angles P-C4'-P energy: -81.345
tors. eta vs tors. theta energy: -141.962
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: 5
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -1445.149237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.149237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.957496 (E_RNA)
where:
Base-Base interactions energy: -973.410
where: short stacking energy: -413.510
Base-Backbone interact. energy: -0.710
local terms energy: -471.837484
where:
bonds (distance) C4'-P energy: -93.249
bonds (distance) P-C4' energy: -88.554
flat angles C4'-P-C4' energy: -96.434
flat angles P-C4'-P energy: -74.606
tors. eta vs tors. theta energy: -118.994
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: 2
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -1326.789040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.789040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.989488 (E_RNA)
where:
Base-Base interactions energy: -883.043
where: short stacking energy: -392.175
Base-Backbone interact. energy: -0.882
local terms energy: -444.064095
where:
bonds (distance) C4'-P energy: -81.607
bonds (distance) P-C4' energy: -95.313
flat angles C4'-P-C4' energy: -101.368
flat angles P-C4'-P energy: -55.676
tors. eta vs tors. theta energy: -110.099
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: 6, replica: 8
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -1289.610770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.610770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.658178 (E_RNA)
where:
Base-Base interactions energy: -896.264
where: short stacking energy: -389.185
Base-Backbone interact. energy: -1.347
local terms energy: -393.047040
where:
bonds (distance) C4'-P energy: -74.473
bonds (distance) P-C4' energy: -72.701
flat angles C4'-P-C4' energy: -89.409
flat angles P-C4'-P energy: -57.294
tors. eta vs tors. theta energy: -99.170
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: 7, replica: 3
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -1206.646744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.646744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.486956 (E_RNA)
where:
Base-Base interactions energy: -806.152
where: short stacking energy: -342.918
Base-Backbone interact. energy: 1.731
local terms energy: -403.065670
where:
bonds (distance) C4'-P energy: -63.327
bonds (distance) P-C4' energy: -88.490
flat angles C4'-P-C4' energy: -91.280
flat angles P-C4'-P energy: -68.940
tors. eta vs tors. theta energy: -91.029
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: 8, replica: 4
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -1118.793850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.793850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.187496 (E_RNA)
where:
Base-Base interactions energy: -747.406
where: short stacking energy: -319.887
Base-Backbone interact. energy: -1.038
local terms energy: -371.743684
where:
bonds (distance) C4'-P energy: -67.103
bonds (distance) P-C4' energy: -76.120
flat angles C4'-P-C4' energy: -95.253
flat angles P-C4'-P energy: -53.711
tors. eta vs tors. theta energy: -79.557
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: 9, replica: 6
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -1038.707222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.707222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.257745 (E_RNA)
where:
Base-Base interactions energy: -687.993
where: short stacking energy: -295.288
Base-Backbone interact. energy: -2.627
local terms energy: -349.638179
where:
bonds (distance) C4'-P energy: -70.127
bonds (distance) P-C4' energy: -57.664
flat angles C4'-P-C4' energy: -98.869
flat angles P-C4'-P energy: -42.747
tors. eta vs tors. theta energy: -80.231
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: 10, replica: 9
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -983.986317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.986317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.791879 (E_RNA)
where:
Base-Base interactions energy: -637.352
where: short stacking energy: -265.800
Base-Backbone interact. energy: -1.858
local terms energy: -345.581713
where:
bonds (distance) C4'-P energy: -73.657
bonds (distance) P-C4' energy: -77.130
flat angles C4'-P-C4' energy: -71.457
flat angles P-C4'-P energy: -61.959
tors. eta vs tors. theta energy: -61.379
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: 1, replica: 1
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -1719.378570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1719.378570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1720.420716 (E_RNA)
where:
Base-Base interactions energy: -1176.259
where: short stacking energy: -530.061
Base-Backbone interact. energy: -0.754
local terms energy: -543.407783
where:
bonds (distance) C4'-P energy: -93.790
bonds (distance) P-C4' energy: -103.648
flat angles C4'-P-C4' energy: -113.090
flat angles P-C4'-P energy: -77.814
tors. eta vs tors. theta energy: -155.066
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: 7
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -1658.358499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.358499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.104769 (E_RNA)
where:
Base-Base interactions energy: -1124.459
where: short stacking energy: -511.464
Base-Backbone interact. energy: -1.257
local terms energy: -534.388372
where:
bonds (distance) C4'-P energy: -88.345
bonds (distance) P-C4' energy: -93.141
flat angles C4'-P-C4' energy: -115.344
flat angles P-C4'-P energy: -70.926
tors. eta vs tors. theta energy: -166.632
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: 10
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -1492.253798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.253798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.360676 (E_RNA)
where:
Base-Base interactions energy: -1010.785
where: short stacking energy: -439.069
Base-Backbone interact. energy: -1.657
local terms energy: -480.918627
where:
bonds (distance) C4'-P energy: -92.525
bonds (distance) P-C4' energy: -96.953
flat angles C4'-P-C4' energy: -96.290
flat angles P-C4'-P energy: -65.573
tors. eta vs tors. theta energy: -129.578
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: 5
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -1443.210242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1443.210242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.184566 (E_RNA)
where:
Base-Base interactions energy: -970.752
where: short stacking energy: -436.375
Base-Backbone interact. energy: 0.254
local terms energy: -473.686611
where:
bonds (distance) C4'-P energy: -89.120
bonds (distance) P-C4' energy: -90.759
flat angles C4'-P-C4' energy: -92.153
flat angles P-C4'-P energy: -70.504
tors. eta vs tors. theta energy: -131.151
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: 193
Temperature: 1.100000
Total energy: -1339.361558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.361558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.975183 (E_RNA)
where:
Base-Base interactions energy: -897.645
where: short stacking energy: -382.857
Base-Backbone interact. energy: 0.051
local terms energy: -442.381597
where:
bonds (distance) C4'-P energy: -87.266
bonds (distance) P-C4' energy: -86.918
flat angles C4'-P-C4' energy: -97.072
flat angles P-C4'-P energy: -68.082
tors. eta vs tors. theta energy: -103.045
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: 6, replica: 8
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -1284.873408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.873408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.003766 (E_RNA)
where:
Base-Base interactions energy: -849.355
where: short stacking energy: -370.137
Base-Backbone interact. energy: -0.273
local terms energy: -436.375607
where:
bonds (distance) C4'-P energy: -78.691
bonds (distance) P-C4' energy: -95.433
flat angles C4'-P-C4' energy: -98.386
flat angles P-C4'-P energy: -54.202
tors. eta vs tors. theta energy: -109.664
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: 7, replica: 3
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -1241.861136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.861136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.912934 (E_RNA)
where:
Base-Base interactions energy: -826.927
where: short stacking energy: -347.295
Base-Backbone interact. energy: -3.328
local terms energy: -412.657838
where:
bonds (distance) C4'-P energy: -82.355
bonds (distance) P-C4' energy: -94.436
flat angles C4'-P-C4' energy: -93.294
flat angles P-C4'-P energy: -47.505
tors. eta vs tors. theta energy: -95.067
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: 8, replica: 4
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -1136.373880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.373880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.247806 (E_RNA)
where:
Base-Base interactions energy: -758.767
where: short stacking energy: -335.570
Base-Backbone interact. energy: -2.078
local terms energy: -377.402793
where:
bonds (distance) C4'-P energy: -75.760
bonds (distance) P-C4' energy: -83.022
flat angles C4'-P-C4' energy: -79.954
flat angles P-C4'-P energy: -50.774
tors. eta vs tors. theta energy: -87.893
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: 9, replica: 6
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -1061.010555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.010555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.281236 (E_RNA)
where:
Base-Base interactions energy: -676.666
where: short stacking energy: -302.078
Base-Backbone interact. energy: -0.035
local terms energy: -385.580229
where:
bonds (distance) C4'-P energy: -93.453
bonds (distance) P-C4' energy: -81.648
flat angles C4'-P-C4' energy: -82.076
flat angles P-C4'-P energy: -46.977
tors. eta vs tors. theta energy: -81.426
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: 10, replica: 9
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -1007.500812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.500812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.131993 (E_RNA)
where:
Base-Base interactions energy: -680.278
where: short stacking energy: -284.912
Base-Backbone interact. energy: 0.327
local terms energy: -330.181374
where:
bonds (distance) C4'-P energy: -64.759
bonds (distance) P-C4' energy: -77.400
flat angles C4'-P-C4' energy: -58.139
flat angles P-C4'-P energy: -59.733
tors. eta vs tors. theta energy: -70.151
Dist. restrs. and SS energy: 2.631 (S_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: 194
Temperature: 0.900000
Total energy: -1706.348362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.348362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.148298 (E_RNA)
where:
Base-Base interactions energy: -1164.606
where: short stacking energy: -504.928
Base-Backbone interact. energy: -0.368
local terms energy: -543.173900
where:
bonds (distance) C4'-P energy: -88.476
bonds (distance) P-C4' energy: -91.610
flat angles C4'-P-C4' energy: -114.903
flat angles P-C4'-P energy: -83.567
tors. eta vs tors. theta energy: -164.617
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: 2, replica: 7
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -1682.836035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.836035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.606506 (E_RNA)
where:
Base-Base interactions energy: -1139.272
where: short stacking energy: -507.414
Base-Backbone interact. energy: 0.291
local terms energy: -544.625855
where:
bonds (distance) C4'-P energy: -101.338
bonds (distance) P-C4' energy: -90.673
flat angles C4'-P-C4' energy: -109.720
flat angles P-C4'-P energy: -76.417
tors. eta vs tors. theta energy: -166.477
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: 10
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -1480.555451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.555451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.470009 (E_RNA)
where:
Base-Base interactions energy: -985.322
where: short stacking energy: -443.947
Base-Backbone interact. energy: -3.201
local terms energy: -492.946730
where:
bonds (distance) C4'-P energy: -91.173
bonds (distance) P-C4' energy: -91.788
flat angles C4'-P-C4' energy: -101.374
flat angles P-C4'-P energy: -64.761
tors. eta vs tors. theta energy: -143.851
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: 4, replica: 5
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -1454.459632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1454.459632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.600137 (E_RNA)
where:
Base-Base interactions energy: -971.497
where: short stacking energy: -433.598
Base-Backbone interact. energy: -1.801
local terms energy: -482.301416
where:
bonds (distance) C4'-P energy: -93.199
bonds (distance) P-C4' energy: -87.534
flat angles C4'-P-C4' energy: -100.606
flat angles P-C4'-P energy: -71.999
tors. eta vs tors. theta energy: -128.964
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: 5, replica: 2
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -1380.919317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.919317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.259983 (E_RNA)
where:
Base-Base interactions energy: -931.076
where: short stacking energy: -415.705
Base-Backbone interact. energy: -1.727
local terms energy: -449.456401
where:
bonds (distance) C4'-P energy: -85.500
bonds (distance) P-C4' energy: -76.247
flat angles C4'-P-C4' energy: -97.598
flat angles P-C4'-P energy: -66.914
tors. eta vs tors. theta energy: -123.198
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: 6, replica: 8
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -1278.289858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.289858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.574290 (E_RNA)
where:
Base-Base interactions energy: -857.316
where: short stacking energy: -380.919
Base-Backbone interact. energy: 2.188
local terms energy: -425.446923
where:
bonds (distance) C4'-P energy: -84.274
bonds (distance) P-C4' energy: -87.314
flat angles C4'-P-C4' energy: -88.421
flat angles P-C4'-P energy: -59.950
tors. eta vs tors. theta energy: -105.487
Dist. restrs. and SS energy: 2.284 (S_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: 194
Temperature: 1.200000
Total energy: -1269.221398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.221398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.188696 (E_RNA)
where:
Base-Base interactions energy: -865.001
where: short stacking energy: -377.059
Base-Backbone interact. energy: 0.860
local terms energy: -407.048014
where:
bonds (distance) C4'-P energy: -80.517
bonds (distance) P-C4' energy: -80.090
flat angles C4'-P-C4' energy: -78.771
flat angles P-C4'-P energy: -65.496
tors. eta vs tors. theta energy: -102.174
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: 8, replica: 4
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -1167.356925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.356925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.834811 (E_RNA)
where:
Base-Base interactions energy: -731.127
where: short stacking energy: -328.378
Base-Backbone interact. energy: 0.182
local terms energy: -437.890080
where:
bonds (distance) C4'-P energy: -91.097
bonds (distance) P-C4' energy: -92.322
flat angles C4'-P-C4' energy: -102.016
flat angles P-C4'-P energy: -63.648
tors. eta vs tors. theta energy: -88.806
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: 9, replica: 6
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -1052.330316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.330316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.789220 (E_RNA)
where:
Base-Base interactions energy: -700.961
where: short stacking energy: -303.541
Base-Backbone interact. energy: -1.530
local terms energy: -351.298215
where:
bonds (distance) C4'-P energy: -75.031
bonds (distance) P-C4' energy: -72.515
flat angles C4'-P-C4' energy: -90.123
flat angles P-C4'-P energy: -37.437
tors. eta vs tors. theta energy: -76.192
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -1036.824944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.824944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.068192 (E_RNA)
where:
Base-Base interactions energy: -684.797
where: short stacking energy: -289.572
Base-Backbone interact. energy: 1.136
local terms energy: -354.407326
where:
bonds (distance) C4'-P energy: -85.232
bonds (distance) P-C4' energy: -72.886
flat angles C4'-P-C4' energy: -79.640
flat angles P-C4'-P energy: -36.546
tors. eta vs tors. theta energy: -80.104
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: 1
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -1708.131222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1708.131222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.535818 (E_RNA)
where:
Base-Base interactions energy: -1173.832
where: short stacking energy: -501.373
Base-Backbone interact. energy: -2.046
local terms energy: -532.658131
where:
bonds (distance) C4'-P energy: -98.670
bonds (distance) P-C4' energy: -100.603
flat angles C4'-P-C4' energy: -102.385
flat angles P-C4'-P energy: -77.585
tors. eta vs tors. theta energy: -153.416
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -1664.426065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.426065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.602937 (E_RNA)
where:
Base-Base interactions energy: -1130.727
where: short stacking energy: -500.366
Base-Backbone interact. energy: -1.263
local terms energy: -533.612699
where:
bonds (distance) C4'-P energy: -95.084
bonds (distance) P-C4' energy: -96.518
flat angles C4'-P-C4' energy: -110.559
flat angles P-C4'-P energy: -74.330
tors. eta vs tors. theta energy: -157.122
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: 10
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -1519.239064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.239064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.298233 (E_RNA)
where:
Base-Base interactions energy: -999.160
where: short stacking energy: -468.089
Base-Backbone interact. energy: -1.641
local terms energy: -519.497081
where:
bonds (distance) C4'-P energy: -99.037
bonds (distance) P-C4' energy: -101.275
flat angles C4'-P-C4' energy: -112.208
flat angles P-C4'-P energy: -66.667
tors. eta vs tors. theta energy: -140.311
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: 5
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -1443.395737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1443.395737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1445.707287 (E_RNA)
where:
Base-Base interactions energy: -964.754
where: short stacking energy: -425.859
Base-Backbone interact. energy: 3.364
local terms energy: -484.317119
where:
bonds (distance) C4'-P energy: -88.850
bonds (distance) P-C4' energy: -94.597
flat angles C4'-P-C4' energy: -104.620
flat angles P-C4'-P energy: -67.370
tors. eta vs tors. theta energy: -128.880
Dist. restrs. and SS energy: 2.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -1375.569633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.569633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.415705 (E_RNA)
where:
Base-Base interactions energy: -895.794
where: short stacking energy: -390.607
Base-Backbone interact. energy: -2.240
local terms energy: -478.381342
where:
bonds (distance) C4'-P energy: -91.042
bonds (distance) P-C4' energy: -102.706
flat angles C4'-P-C4' energy: -97.409
flat angles P-C4'-P energy: -61.999
tors. eta vs tors. theta energy: -125.225
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: 8
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -1275.877665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.877665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.343927 (E_RNA)
where:
Base-Base interactions energy: -852.968
where: short stacking energy: -375.235
Base-Backbone interact. energy: -0.398
local terms energy: -423.977868
where:
bonds (distance) C4'-P energy: -86.457
bonds (distance) P-C4' energy: -87.420
flat angles C4'-P-C4' energy: -83.182
flat angles P-C4'-P energy: -67.193
tors. eta vs tors. theta energy: -99.726
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: 7, replica: 3
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -1248.872684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.872684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.383809 (E_RNA)
where:
Base-Base interactions energy: -828.226
where: short stacking energy: -323.381
Base-Backbone interact. energy: 4.798
local terms energy: -427.955766
where:
bonds (distance) C4'-P energy: -86.653
bonds (distance) P-C4' energy: -85.265
flat angles C4'-P-C4' energy: -100.533
flat angles P-C4'-P energy: -54.932
tors. eta vs tors. theta energy: -100.574
Dist. restrs. and SS energy: 2.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -1179.819177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.819177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.710105 (E_RNA)
where:
Base-Base interactions energy: -764.802
where: short stacking energy: -337.086
Base-Backbone interact. energy: 0.131
local terms energy: -416.038855
where:
bonds (distance) C4'-P energy: -73.562
bonds (distance) P-C4' energy: -93.729
flat angles C4'-P-C4' energy: -87.756
flat angles P-C4'-P energy: -64.173
tors. eta vs tors. theta energy: -96.817
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: 9, replica: 6
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -1047.638671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.638671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.044058 (E_RNA)
where:
Base-Base interactions energy: -686.672
where: short stacking energy: -303.664
Base-Backbone interact. energy: -0.849
local terms energy: -361.522387
where:
bonds (distance) C4'-P energy: -77.516
bonds (distance) P-C4' energy: -78.636
flat angles C4'-P-C4' energy: -78.797
flat angles P-C4'-P energy: -52.739
tors. eta vs tors. theta energy: -73.835
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: 9
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -1072.844049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.844049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.308614 (E_RNA)
where:
Base-Base interactions energy: -701.865
where: short stacking energy: -300.989
Base-Backbone interact. energy: 0.293
local terms energy: -372.736377
where:
bonds (distance) C4'-P energy: -79.587
bonds (distance) P-C4' energy: -83.178
flat angles C4'-P-C4' energy: -84.304
flat angles P-C4'-P energy: -55.509
tors. eta vs tors. theta energy: -70.159
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: 1
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -1732.193598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1732.193598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1733.903346 (E_RNA)
where:
Base-Base interactions energy: -1198.831
where: short stacking energy: -544.388
Base-Backbone interact. energy: -1.313
local terms energy: -533.759093
where:
bonds (distance) C4'-P energy: -95.872
bonds (distance) P-C4' energy: -85.764
flat angles C4'-P-C4' energy: -114.779
flat angles P-C4'-P energy: -71.723
tors. eta vs tors. theta energy: -165.621
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: 2, replica: 7
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -1647.520333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.520333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.480107 (E_RNA)
where:
Base-Base interactions energy: -1135.240
where: short stacking energy: -498.519
Base-Backbone interact. energy: -0.815
local terms energy: -512.424769
where:
bonds (distance) C4'-P energy: -90.875
bonds (distance) P-C4' energy: -87.880
flat angles C4'-P-C4' energy: -111.374
flat angles P-C4'-P energy: -58.668
tors. eta vs tors. theta energy: -163.628
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: 5
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -1503.155784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.155784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.610876 (E_RNA)
where:
Base-Base interactions energy: -994.033
where: short stacking energy: -463.223
Base-Backbone interact. energy: -1.871
local terms energy: -508.706672
where:
bonds (distance) C4'-P energy: -81.748
bonds (distance) P-C4' energy: -95.406
flat angles C4'-P-C4' energy: -113.658
flat angles P-C4'-P energy: -72.161
tors. eta vs tors. theta energy: -145.734
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: 4, replica: 10
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -1464.237095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.237095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.385919 (E_RNA)
where:
Base-Base interactions energy: -990.564
where: short stacking energy: -443.483
Base-Backbone interact. energy: -2.587
local terms energy: -472.234568
where:
bonds (distance) C4'-P energy: -82.127
bonds (distance) P-C4' energy: -84.104
flat angles C4'-P-C4' energy: -99.188
flat angles P-C4'-P energy: -68.310
tors. eta vs tors. theta energy: -138.505
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: 2
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -1322.879045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.879045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.689418 (E_RNA)
where:
Base-Base interactions energy: -885.312
where: short stacking energy: -373.294
Base-Backbone interact. energy: -4.027
local terms energy: -434.351112
where:
bonds (distance) C4'-P energy: -82.246
bonds (distance) P-C4' energy: -93.517
flat angles C4'-P-C4' energy: -82.078
flat angles P-C4'-P energy: -74.120
tors. eta vs tors. theta energy: -102.391
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: 6, replica: 8
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -1309.125520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.125520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.343931 (E_RNA)
where:
Base-Base interactions energy: -869.997
where: short stacking energy: -395.457
Base-Backbone interact. energy: 0.079
local terms energy: -440.425844
where:
bonds (distance) C4'-P energy: -78.356
bonds (distance) P-C4' energy: -93.285
flat angles C4'-P-C4' energy: -96.104
flat angles P-C4'-P energy: -61.125
tors. eta vs tors. theta energy: -111.555
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: 7, replica: 3
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -1253.228438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.228438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.568882 (E_RNA)
where:
Base-Base interactions energy: -830.645
where: short stacking energy: -376.486
Base-Backbone interact. energy: 0.251
local terms energy: -424.174793
where:
bonds (distance) C4'-P energy: -83.474
bonds (distance) P-C4' energy: -80.889
flat angles C4'-P-C4' energy: -101.522
flat angles P-C4'-P energy: -51.155
tors. eta vs tors. theta energy: -107.134
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -1156.361174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.361174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.116357 (E_RNA)
where:
Base-Base interactions energy: -756.342
where: short stacking energy: -317.605
Base-Backbone interact. energy: -1.044
local terms energy: -400.730686
where:
bonds (distance) C4'-P energy: -88.568
bonds (distance) P-C4' energy: -91.652
flat angles C4'-P-C4' energy: -84.823
flat angles P-C4'-P energy: -56.855
tors. eta vs tors. theta energy: -78.832
Dist. restrs. and SS energy: 1.755 (S_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: 196
Temperature: 1.300000
Total energy: -1086.354198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.354198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.426051 (E_RNA)
where:
Base-Base interactions energy: -726.949
where: short stacking energy: -308.636
Base-Backbone interact. energy: 3.710
local terms energy: -365.187180
where:
bonds (distance) C4'-P energy: -81.239
bonds (distance) P-C4' energy: -90.974
flat angles C4'-P-C4' energy: -60.375
flat angles P-C4'-P energy: -47.045
tors. eta vs tors. theta energy: -85.553
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: 10, replica: 6
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -1031.770338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.770338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.419433 (E_RNA)
where:
Base-Base interactions energy: -687.259
where: short stacking energy: -276.263
Base-Backbone interact. energy: -0.720
local terms energy: -344.440141
where:
bonds (distance) C4'-P energy: -69.897
bonds (distance) P-C4' energy: -60.007
flat angles C4'-P-C4' energy: -83.295
flat angles P-C4'-P energy: -57.355
tors. eta vs tors. theta energy: -73.886
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: 1, replica: 1
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1752.468364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1752.468364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1753.273403 (E_RNA)
where:
Base-Base interactions energy: -1203.379
where: short stacking energy: -521.456
Base-Backbone interact. energy: -0.893
local terms energy: -549.001261
where:
bonds (distance) C4'-P energy: -98.240
bonds (distance) P-C4' energy: -100.536
flat angles C4'-P-C4' energy: -109.261
flat angles P-C4'-P energy: -80.580
tors. eta vs tors. theta energy: -160.384
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: 7
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -1643.758680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1643.758680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1644.155462 (E_RNA)
where:
Base-Base interactions energy: -1098.275
where: short stacking energy: -506.725
Base-Backbone interact. energy: 2.046
local terms energy: -547.927267
where:
bonds (distance) C4'-P energy: -102.893
bonds (distance) P-C4' energy: -84.594
flat angles C4'-P-C4' energy: -116.086
flat angles P-C4'-P energy: -81.233
tors. eta vs tors. theta energy: -163.121
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: 3, replica: 5
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -1480.926573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.926573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.625601 (E_RNA)
where:
Base-Base interactions energy: -1005.332
where: short stacking energy: -444.634
Base-Backbone interact. energy: -1.400
local terms energy: -474.893374
where:
bonds (distance) C4'-P energy: -95.824
bonds (distance) P-C4' energy: -92.994
flat angles C4'-P-C4' energy: -95.138
flat angles P-C4'-P energy: -67.698
tors. eta vs tors. theta energy: -123.240
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: 10
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -1438.677201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.677201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1440.176553 (E_RNA)
where:
Base-Base interactions energy: -965.217
where: short stacking energy: -403.827
Base-Backbone interact. energy: -1.284
local terms energy: -473.675289
where:
bonds (distance) C4'-P energy: -88.165
bonds (distance) P-C4' energy: -93.314
flat angles C4'-P-C4' energy: -109.151
flat angles P-C4'-P energy: -68.998
tors. eta vs tors. theta energy: -114.047
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -1363.680759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.680759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.451813 (E_RNA)
where:
Base-Base interactions energy: -931.580
where: short stacking energy: -416.491
Base-Backbone interact. energy: -1.295
local terms energy: -431.577516
where:
bonds (distance) C4'-P energy: -77.197
bonds (distance) P-C4' energy: -76.704
flat angles C4'-P-C4' energy: -89.857
flat angles P-C4'-P energy: -71.248
tors. eta vs tors. theta energy: -116.571
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: 6, replica: 3
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -1314.376823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.376823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.119316 (E_RNA)
where:
Base-Base interactions energy: -858.266
where: short stacking energy: -383.513
Base-Backbone interact. energy: -2.958
local terms energy: -453.895101
where:
bonds (distance) C4'-P energy: -91.860
bonds (distance) P-C4' energy: -89.714
flat angles C4'-P-C4' energy: -94.317
flat angles P-C4'-P energy: -64.887
tors. eta vs tors. theta energy: -113.118
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: 7, replica: 8
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -1238.860449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.860449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.506562 (E_RNA)
where:
Base-Base interactions energy: -848.409
where: short stacking energy: -340.948
Base-Backbone interact. energy: -1.943
local terms energy: -390.154465
where:
bonds (distance) C4'-P energy: -76.817
bonds (distance) P-C4' energy: -80.944
flat angles C4'-P-C4' energy: -86.394
flat angles P-C4'-P energy: -59.245
tors. eta vs tors. theta energy: -86.753
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: 4
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -1111.256307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.256307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.724612 (E_RNA)
where:
Base-Base interactions energy: -739.997
where: short stacking energy: -324.693
Base-Backbone interact. energy: -2.615
local terms energy: -371.112053
where:
bonds (distance) C4'-P energy: -76.939
bonds (distance) P-C4' energy: -82.065
flat angles C4'-P-C4' energy: -85.158
flat angles P-C4'-P energy: -46.756
tors. eta vs tors. theta energy: -80.194
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: 9
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -1095.380110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.380110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.579002 (E_RNA)
where:
Base-Base interactions energy: -736.815
where: short stacking energy: -318.208
Base-Backbone interact. energy: -1.871
local terms energy: -357.893171
where:
bonds (distance) C4'-P energy: -64.816
bonds (distance) P-C4' energy: -74.645
flat angles C4'-P-C4' energy: -82.311
flat angles P-C4'-P energy: -53.814
tors. eta vs tors. theta energy: -82.308
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: 10, replica: 6
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -1025.436351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.436351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.548426 (E_RNA)
where:
Base-Base interactions energy: -662.371
where: short stacking energy: -279.341
Base-Backbone interact. energy: 0.165
local terms energy: -364.342577
where:
bonds (distance) C4'-P energy: -63.453
bonds (distance) P-C4' energy: -82.010
flat angles C4'-P-C4' energy: -86.185
flat angles P-C4'-P energy: -58.802
tors. eta vs tors. theta energy: -73.891
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1714.903852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1714.903852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1715.397648 (E_RNA)
where:
Base-Base interactions energy: -1183.934
where: short stacking energy: -527.769
Base-Backbone interact. energy: 0.754
local terms energy: -532.217375
where:
bonds (distance) C4'-P energy: -100.518
bonds (distance) P-C4' energy: -100.532
flat angles C4'-P-C4' energy: -104.208
flat angles P-C4'-P energy: -65.809
tors. eta vs tors. theta energy: -161.151
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: 7
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -1714.838612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1714.838612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1715.514486 (E_RNA)
where:
Base-Base interactions energy: -1171.300
where: short stacking energy: -554.691
Base-Backbone interact. energy: -0.551
local terms energy: -543.663067
where:
bonds (distance) C4'-P energy: -91.823
bonds (distance) P-C4' energy: -87.663
flat angles C4'-P-C4' energy: -106.844
flat angles P-C4'-P energy: -85.092
tors. eta vs tors. theta energy: -172.242
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: 3, replica: 5
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -1486.870306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1486.870306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.444652 (E_RNA)
where:
Base-Base interactions energy: -1004.128
where: short stacking energy: -462.972
Base-Backbone interact. energy: 1.772
local terms energy: -486.088471
where:
bonds (distance) C4'-P energy: -73.645
bonds (distance) P-C4' energy: -96.048
flat angles C4'-P-C4' energy: -105.293
flat angles P-C4'-P energy: -69.884
tors. eta vs tors. theta energy: -141.219
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: 4, replica: 10
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -1440.805436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.805436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.086945 (E_RNA)
where:
Base-Base interactions energy: -952.326
where: short stacking energy: -416.207
Base-Backbone interact. energy: -0.999
local terms energy: -488.762059
where:
bonds (distance) C4'-P energy: -100.913
bonds (distance) P-C4' energy: -99.301
flat angles C4'-P-C4' energy: -95.163
flat angles P-C4'-P energy: -61.284
tors. eta vs tors. theta energy: -132.101
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: 2
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -1365.413440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.413440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.571116 (E_RNA)
where:
Base-Base interactions energy: -913.418
where: short stacking energy: -405.834
Base-Backbone interact. energy: -1.895
local terms energy: -451.258111
where:
bonds (distance) C4'-P energy: -88.343
bonds (distance) P-C4' energy: -92.208
flat angles C4'-P-C4' energy: -91.101
flat angles P-C4'-P energy: -60.051
tors. eta vs tors. theta energy: -119.555
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: 3
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -1310.057329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.057329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.004689 (E_RNA)
where:
Base-Base interactions energy: -866.512
where: short stacking energy: -375.447
Base-Backbone interact. energy: -1.628
local terms energy: -442.864549
where:
bonds (distance) C4'-P energy: -86.699
bonds (distance) P-C4' energy: -81.572
flat angles C4'-P-C4' energy: -97.939
flat angles P-C4'-P energy: -56.299
tors. eta vs tors. theta energy: -120.355
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: 8
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -1243.829747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.829747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.864028 (E_RNA)
where:
Base-Base interactions energy: -824.470
where: short stacking energy: -358.185
Base-Backbone interact. energy: 0.792
local terms energy: -421.185227
where:
bonds (distance) C4'-P energy: -81.560
bonds (distance) P-C4' energy: -93.716
flat angles C4'-P-C4' energy: -86.219
flat angles P-C4'-P energy: -60.201
tors. eta vs tors. theta energy: -99.490
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: 8, replica: 4
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -1107.450894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.450894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.323478 (E_RNA)
where:
Base-Base interactions energy: -725.285
where: short stacking energy: -331.674
Base-Backbone interact. energy: -0.520
local terms energy: -387.519048
where:
bonds (distance) C4'-P energy: -76.345
bonds (distance) P-C4' energy: -77.026
flat angles C4'-P-C4' energy: -98.866
flat angles P-C4'-P energy: -49.855
tors. eta vs tors. theta energy: -85.427
Dist. restrs. and SS energy: 5.873 (S_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: 198
Temperature: 1.300000
Total energy: -1101.189514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.189514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.689941 (E_RNA)
where:
Base-Base interactions energy: -718.913
where: short stacking energy: -304.253
Base-Backbone interact. energy: 1.723
local terms energy: -385.499851
where:
bonds (distance) C4'-P energy: -81.319
bonds (distance) P-C4' energy: -88.331
flat angles C4'-P-C4' energy: -91.928
flat angles P-C4'-P energy: -49.734
tors. eta vs tors. theta energy: -74.188
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: 6
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -981.298706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.298706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.600527 (E_RNA)
where:
Base-Base interactions energy: -639.025
where: short stacking energy: -260.659
Base-Backbone interact. energy: -1.077
local terms energy: -342.498597
where:
bonds (distance) C4'-P energy: -69.659
bonds (distance) P-C4' energy: -80.088
flat angles C4'-P-C4' energy: -77.751
flat angles P-C4'-P energy: -49.195
tors. eta vs tors. theta energy: -65.807
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: 1
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -1724.505118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1724.505118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1725.353605 (E_RNA)
where:
Base-Base interactions energy: -1194.650
where: short stacking energy: -513.937
Base-Backbone interact. energy: -0.489
local terms energy: -530.215090
where:
bonds (distance) C4'-P energy: -86.549
bonds (distance) P-C4' energy: -98.578
flat angles C4'-P-C4' energy: -106.777
flat angles P-C4'-P energy: -75.030
tors. eta vs tors. theta energy: -163.281
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -1659.129898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.129898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.982273 (E_RNA)
where:
Base-Base interactions energy: -1128.431
where: short stacking energy: -483.450
Base-Backbone interact. energy: -2.907
local terms energy: -528.644085
where:
bonds (distance) C4'-P energy: -102.311
bonds (distance) P-C4' energy: -89.813
flat angles C4'-P-C4' energy: -104.032
flat angles P-C4'-P energy: -78.330
tors. eta vs tors. theta energy: -154.158
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: 3, replica: 5
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -1435.907988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.907988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.440894 (E_RNA)
where:
Base-Base interactions energy: -966.869
where: short stacking energy: -408.017
Base-Backbone interact. energy: 0.942
local terms energy: -471.514466
where:
bonds (distance) C4'-P energy: -91.564
bonds (distance) P-C4' energy: -82.179
flat angles C4'-P-C4' energy: -105.666
flat angles P-C4'-P energy: -61.447
tors. eta vs tors. theta energy: -130.657
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: 4, replica: 10
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -1443.066124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1443.066124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.948465 (E_RNA)
where:
Base-Base interactions energy: -946.478
where: short stacking energy: -421.819
Base-Backbone interact. energy: -2.090
local terms energy: -495.380901
where:
bonds (distance) C4'-P energy: -90.156
bonds (distance) P-C4' energy: -95.615
flat angles C4'-P-C4' energy: -114.651
flat angles P-C4'-P energy: -65.071
tors. eta vs tors. theta energy: -129.889
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: 199
Temperature: 1.100000
Total energy: -1359.697708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.697708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.211949 (E_RNA)
where:
Base-Base interactions energy: -902.897
where: short stacking energy: -396.926
Base-Backbone interact. energy: -1.213
local terms energy: -457.101927
where:
bonds (distance) C4'-P energy: -80.845
bonds (distance) P-C4' energy: -90.263
flat angles C4'-P-C4' energy: -101.834
flat angles P-C4'-P energy: -67.058
tors. eta vs tors. theta energy: -117.102
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: 6, replica: 3
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -1287.329160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.329160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.690313 (E_RNA)
where:
Base-Base interactions energy: -856.691
where: short stacking energy: -381.773
Base-Backbone interact. energy: -0.528
local terms energy: -431.471054
where:
bonds (distance) C4'-P energy: -80.182
bonds (distance) P-C4' energy: -76.773
flat angles C4'-P-C4' energy: -101.959
flat angles P-C4'-P energy: -59.066
tors. eta vs tors. theta energy: -113.491
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -1249.560060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.560060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.343218 (E_RNA)
where:
Base-Base interactions energy: -810.362
where: short stacking energy: -345.834
Base-Backbone interact. energy: -1.193
local terms energy: -439.788419
where:
bonds (distance) C4'-P energy: -82.653
bonds (distance) P-C4' energy: -97.668
flat angles C4'-P-C4' energy: -95.612
flat angles P-C4'-P energy: -64.796
tors. eta vs tors. theta energy: -99.060
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: 8, replica: 9
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -1172.504368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.504368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.722879 (E_RNA)
where:
Base-Base interactions energy: -782.376
where: short stacking energy: -365.448
Base-Backbone interact. energy: 1.008
local terms energy: -392.355008
where:
bonds (distance) C4'-P energy: -76.391
bonds (distance) P-C4' energy: -69.288
flat angles C4'-P-C4' energy: -87.766
flat angles P-C4'-P energy: -56.357
tors. eta vs tors. theta energy: -102.552
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: 9, replica: 4
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -1076.784446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.784446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.811767 (E_RNA)
where:
Base-Base interactions energy: -702.425
where: short stacking energy: -310.482
Base-Backbone interact. energy: 2.826
local terms energy: -379.213092
where:
bonds (distance) C4'-P energy: -79.411
bonds (distance) P-C4' energy: -72.435
flat angles C4'-P-C4' energy: -79.707
flat angles P-C4'-P energy: -58.423
tors. eta vs tors. theta energy: -89.238
Dist. restrs. and SS energy: 2.027 (S_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: 199
Temperature: 1.350000
Total energy: -1020.035284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.035284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.396736 (E_RNA)
where:
Base-Base interactions energy: -679.589
where: short stacking energy: -294.697
Base-Backbone interact. energy: -3.347
local terms energy: -338.461275
where:
bonds (distance) C4'-P energy: -76.982
bonds (distance) P-C4' energy: -65.927
flat angles C4'-P-C4' energy: -86.554
flat angles P-C4'-P energy: -46.358
tors. eta vs tors. theta energy: -62.640
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: 1
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -1710.614873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.614873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1711.943596 (E_RNA)
where:
Base-Base interactions energy: -1168.217
where: short stacking energy: -515.651
Base-Backbone interact. energy: 0.254
local terms energy: -543.980311
where:
bonds (distance) C4'-P energy: -103.884
bonds (distance) P-C4' energy: -93.517
flat angles C4'-P-C4' energy: -116.802
flat angles P-C4'-P energy: -67.032
tors. eta vs tors. theta energy: -162.746
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: 2, replica: 7
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -1652.214222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.214222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.404563 (E_RNA)
where:
Base-Base interactions energy: -1114.812
where: short stacking energy: -493.593
Base-Backbone interact. energy: -1.406
local terms energy: -537.186167
where:
bonds (distance) C4'-P energy: -95.482
bonds (distance) P-C4' energy: -84.919
flat angles C4'-P-C4' energy: -116.755
flat angles P-C4'-P energy: -76.260
tors. eta vs tors. theta energy: -163.771
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: 3, replica: 5
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -1471.216528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1471.216528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.450501 (E_RNA)
where:
Base-Base interactions energy: -978.403
where: short stacking energy: -427.098
Base-Backbone interact. energy: -1.390
local terms energy: -492.657443
where:
bonds (distance) C4'-P energy: -100.935
bonds (distance) P-C4' energy: -99.403
flat angles C4'-P-C4' energy: -103.720
flat angles P-C4'-P energy: -67.874
tors. eta vs tors. theta energy: -120.725
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -1421.282695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1421.282695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.474872 (E_RNA)
where:
Base-Base interactions energy: -980.027
where: short stacking energy: -414.987
Base-Backbone interact. energy: -1.421
local terms energy: -442.027537
where:
bonds (distance) C4'-P energy: -89.208
bonds (distance) P-C4' energy: -72.073
flat angles C4'-P-C4' energy: -95.998
flat angles P-C4'-P energy: -67.229
tors. eta vs tors. theta energy: -117.520
Dist. restrs. and SS energy: 2.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -1340.126843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.126843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.874016 (E_RNA)
where:
Base-Base interactions energy: -906.579
where: short stacking energy: -381.269
Base-Backbone interact. energy: -1.673
local terms energy: -432.621621
where:
bonds (distance) C4'-P energy: -88.355
bonds (distance) P-C4' energy: -87.516
flat angles C4'-P-C4' energy: -95.965
flat angles P-C4'-P energy: -52.628
tors. eta vs tors. theta energy: -108.157
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -1256.668464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.668464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.525210 (E_RNA)
where:
Base-Base interactions energy: -821.651
where: short stacking energy: -370.704
Base-Backbone interact. energy: -0.967
local terms energy: -434.906936
where:
bonds (distance) C4'-P energy: -80.744
bonds (distance) P-C4' energy: -91.760
flat angles C4'-P-C4' energy: -96.062
flat angles P-C4'-P energy: -64.817
tors. eta vs tors. theta energy: -101.524
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: 8
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -1239.560533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.560533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.120926 (E_RNA)
where:
Base-Base interactions energy: -848.243
where: short stacking energy: -374.717
Base-Backbone interact. energy: 0.379
local terms energy: -393.256859
where:
bonds (distance) C4'-P energy: -70.724
bonds (distance) P-C4' energy: -72.349
flat angles C4'-P-C4' energy: -86.524
flat angles P-C4'-P energy: -55.940
tors. eta vs tors. theta energy: -107.720
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: 9
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -1120.036395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.036395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.861123 (E_RNA)
where:
Base-Base interactions energy: -713.921
where: short stacking energy: -328.699
Base-Backbone interact. energy: -1.312
local terms energy: -406.628094
where:
bonds (distance) C4'-P energy: -71.898
bonds (distance) P-C4' energy: -79.569
flat angles C4'-P-C4' energy: -90.470
flat angles P-C4'-P energy: -57.942
tors. eta vs tors. theta energy: -106.750
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: 9, replica: 4
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -1101.417521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.417521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.923906 (E_RNA)
where:
Base-Base interactions energy: -759.532
where: short stacking energy: -324.445
Base-Backbone interact. energy: -1.542
local terms energy: -340.849681
where:
bonds (distance) C4'-P energy: -64.577
bonds (distance) P-C4' energy: -70.569
flat angles C4'-P-C4' energy: -76.255
flat angles P-C4'-P energy: -48.924
tors. eta vs tors. theta energy: -80.525
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: 10, replica: 6
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -996.664619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.664619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.118141 (E_RNA)
where:
Base-Base interactions energy: -652.322
where: short stacking energy: -277.378
Base-Backbone interact. energy: -3.006
local terms energy: -342.790393
where:
bonds (distance) C4'-P energy: -75.275
bonds (distance) P-C4' energy: -74.257
flat angles C4'-P-C4' energy: -83.329
flat angles P-C4'-P energy: -45.759
tors. eta vs tors. theta energy: -64.170
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: 1
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -1732.474843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1732.474843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1733.194500 (E_RNA)
where:
Base-Base interactions energy: -1174.114
where: short stacking energy: -515.872
Base-Backbone interact. energy: -0.811
local terms energy: -558.269599
where:
bonds (distance) C4'-P energy: -102.840
bonds (distance) P-C4' energy: -100.451
flat angles C4'-P-C4' energy: -114.216
flat angles P-C4'-P energy: -77.126
tors. eta vs tors. theta energy: -163.638
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: 7
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -1649.236225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.236225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.688191 (E_RNA)
where:
Base-Base interactions energy: -1140.427
where: short stacking energy: -491.446
Base-Backbone interact. energy: -1.184
local terms energy: -508.076829
where:
bonds (distance) C4'-P energy: -94.890
bonds (distance) P-C4' energy: -90.701
flat angles C4'-P-C4' energy: -108.452
flat angles P-C4'-P energy: -67.254
tors. eta vs tors. theta energy: -146.779
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: 3, replica: 5
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -1455.540444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.540444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.424186 (E_RNA)
where:
Base-Base interactions energy: -977.187
where: short stacking energy: -433.110
Base-Backbone interact. energy: 0.590
local terms energy: -480.827607
where:
bonds (distance) C4'-P energy: -98.504
bonds (distance) P-C4' energy: -92.185
flat angles C4'-P-C4' energy: -103.314
flat angles P-C4'-P energy: -65.545
tors. eta vs tors. theta energy: -121.280
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -1469.878338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1469.878338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.937985 (E_RNA)
where:
Base-Base interactions energy: -972.017
where: short stacking energy: -448.433
Base-Backbone interact. energy: 3.694
local terms energy: -502.615381
where:
bonds (distance) C4'-P energy: -99.159
bonds (distance) P-C4' energy: -87.251
flat angles C4'-P-C4' energy: -105.537
flat angles P-C4'-P energy: -73.254
tors. eta vs tors. theta energy: -137.415
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: 2
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -1320.234294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.234294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.473170 (E_RNA)
where:
Base-Base interactions energy: -876.469
where: short stacking energy: -383.641
Base-Backbone interact. energy: -0.309
local terms energy: -445.694542
where:
bonds (distance) C4'-P energy: -80.767
bonds (distance) P-C4' energy: -96.167
flat angles C4'-P-C4' energy: -99.708
flat angles P-C4'-P energy: -67.932
tors. eta vs tors. theta energy: -101.120
Dist. restrs. and SS energy: 2.239 (S_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: 201
Temperature: 1.150000
Total energy: -1262.068165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.068165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.018065 (E_RNA)
where:
Base-Base interactions energy: -849.337
where: short stacking energy: -365.116
Base-Backbone interact. energy: -1.699
local terms energy: -411.982057
where:
bonds (distance) C4'-P energy: -89.704
bonds (distance) P-C4' energy: -87.106
flat angles C4'-P-C4' energy: -86.457
flat angles P-C4'-P energy: -52.351
tors. eta vs tors. theta energy: -96.364
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: 7, replica: 3
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -1222.570013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.570013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.387962 (E_RNA)
where:
Base-Base interactions energy: -827.760
where: short stacking energy: -351.644
Base-Backbone interact. energy: -1.039
local terms energy: -395.588740
where:
bonds (distance) C4'-P energy: -87.359
bonds (distance) P-C4' energy: -85.835
flat angles C4'-P-C4' energy: -84.533
flat angles P-C4'-P energy: -44.242
tors. eta vs tors. theta energy: -93.619
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: 8, replica: 9
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -1131.689196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.689196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.737725 (E_RNA)
where:
Base-Base interactions energy: -735.609
where: short stacking energy: -330.032
Base-Backbone interact. energy: 0.158
local terms energy: -398.286426
where:
bonds (distance) C4'-P energy: -82.098
bonds (distance) P-C4' energy: -77.982
flat angles C4'-P-C4' energy: -83.711
flat angles P-C4'-P energy: -57.344
tors. eta vs tors. theta energy: -97.151
Dist. restrs. and SS energy: 2.049 (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: 4
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -1123.617239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.617239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.895915 (E_RNA)
where:
Base-Base interactions energy: -720.886
where: short stacking energy: -315.531
Base-Backbone interact. energy: -0.572
local terms energy: -403.437874
where:
bonds (distance) C4'-P energy: -86.628
bonds (distance) P-C4' energy: -84.425
flat angles C4'-P-C4' energy: -90.393
flat angles P-C4'-P energy: -48.302
tors. eta vs tors. theta energy: -93.690
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: 10, replica: 6
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -1002.921236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.921236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.577965 (E_RNA)
where:
Base-Base interactions energy: -657.898
where: short stacking energy: -272.810
Base-Backbone interact. energy: 7.075
local terms energy: -354.755545
where:
bonds (distance) C4'-P energy: -69.860
bonds (distance) P-C4' energy: -92.021
flat angles C4'-P-C4' energy: -84.972
flat angles P-C4'-P energy: -51.452
tors. eta vs tors. theta energy: -56.450
Dist. restrs. and SS energy: 2.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1757.479407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1757.479407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1758.197003 (E_RNA)
where:
Base-Base interactions energy: -1222.244
where: short stacking energy: -516.371
Base-Backbone interact. energy: 0.620
local terms energy: -536.573279
where:
bonds (distance) C4'-P energy: -95.209
bonds (distance) P-C4' energy: -91.909
flat angles C4'-P-C4' energy: -111.725
flat angles P-C4'-P energy: -72.577
tors. eta vs tors. theta energy: -165.154
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: 2, replica: 7
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -1656.142095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.142095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.170006 (E_RNA)
where:
Base-Base interactions energy: -1143.724
where: short stacking energy: -497.541
Base-Backbone interact. energy: -1.125
local terms energy: -512.321099
where:
bonds (distance) C4'-P energy: -81.970
bonds (distance) P-C4' energy: -98.709
flat angles C4'-P-C4' energy: -99.999
flat angles P-C4'-P energy: -75.226
tors. eta vs tors. theta energy: -156.418
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: 3, replica: 10
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -1484.123859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.123859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1487.003029 (E_RNA)
where:
Base-Base interactions energy: -991.689
where: short stacking energy: -428.421
Base-Backbone interact. energy: -1.800
local terms energy: -493.514087
where:
bonds (distance) C4'-P energy: -83.482
bonds (distance) P-C4' energy: -105.234
flat angles C4'-P-C4' energy: -104.346
flat angles P-C4'-P energy: -72.812
tors. eta vs tors. theta energy: -127.639
Dist. restrs. and SS energy: 2.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -1433.848932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.848932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.451121 (E_RNA)
where:
Base-Base interactions energy: -972.993
where: short stacking energy: -423.644
Base-Backbone interact. energy: -0.950
local terms energy: -461.508163
where:
bonds (distance) C4'-P energy: -80.907
bonds (distance) P-C4' energy: -72.952
flat angles C4'-P-C4' energy: -109.967
flat angles P-C4'-P energy: -68.525
tors. eta vs tors. theta energy: -129.158
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: 5, replica: 2
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -1356.753602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.753602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.517727 (E_RNA)
where:
Base-Base interactions energy: -910.587
where: short stacking energy: -395.162
Base-Backbone interact. energy: -0.235
local terms energy: -447.695429
where:
bonds (distance) C4'-P energy: -85.312
bonds (distance) P-C4' energy: -90.383
flat angles C4'-P-C4' energy: -91.702
flat angles P-C4'-P energy: -63.273
tors. eta vs tors. theta energy: -117.024
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: 6, replica: 8
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -1281.462503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.462503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.975326 (E_RNA)
where:
Base-Base interactions energy: -856.039
where: short stacking energy: -360.720
Base-Backbone interact. energy: 0.084
local terms energy: -426.020808
where:
bonds (distance) C4'-P energy: -80.682
bonds (distance) P-C4' energy: -79.248
flat angles C4'-P-C4' energy: -99.870
flat angles P-C4'-P energy: -63.516
tors. eta vs tors. theta energy: -102.705
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -1249.087283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.087283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.592423 (E_RNA)
where:
Base-Base interactions energy: -831.001
where: short stacking energy: -373.676
Base-Backbone interact. energy: -1.610
local terms energy: -417.981118
where:
bonds (distance) C4'-P energy: -73.030
bonds (distance) P-C4' energy: -84.154
flat angles C4'-P-C4' energy: -97.104
flat angles P-C4'-P energy: -66.126
tors. eta vs tors. theta energy: -97.567
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: 9
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -1108.468441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.468441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.276806 (E_RNA)
where:
Base-Base interactions energy: -721.992
where: short stacking energy: -326.936
Base-Backbone interact. energy: -1.198
local terms energy: -388.085844
where:
bonds (distance) C4'-P energy: -73.669
bonds (distance) P-C4' energy: -83.731
flat angles C4'-P-C4' energy: -92.057
flat angles P-C4'-P energy: -60.573
tors. eta vs tors. theta energy: -78.056
Dist. restrs. and SS energy: 2.808 (S_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: 202
Temperature: 1.300000
Total energy: -1101.683252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.683252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.030475 (E_RNA)
where:
Base-Base interactions energy: -738.687
where: short stacking energy: -305.954
Base-Backbone interact. energy: 0.529
local terms energy: -364.872112
where:
bonds (distance) C4'-P energy: -77.181
bonds (distance) P-C4' energy: -77.035
flat angles C4'-P-C4' energy: -76.696
flat angles P-C4'-P energy: -53.091
tors. eta vs tors. theta energy: -80.870
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: 10, replica: 6
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -1002.545761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.545761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.976107 (E_RNA)
where:
Base-Base interactions energy: -663.799
where: short stacking energy: -280.644
Base-Backbone interact. energy: -1.539
local terms energy: -338.638609
where:
bonds (distance) C4'-P energy: -88.987
bonds (distance) P-C4' energy: -80.482
flat angles C4'-P-C4' energy: -57.563
flat angles P-C4'-P energy: -49.825
tors. eta vs tors. theta energy: -61.782
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: 1, replica: 1
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -1773.079489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1773.079489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1774.363869 (E_RNA)
where:
Base-Base interactions energy: -1234.213
where: short stacking energy: -519.987
Base-Backbone interact. energy: -0.396
local terms energy: -539.754443
where:
bonds (distance) C4'-P energy: -96.926
bonds (distance) P-C4' energy: -93.534
flat angles C4'-P-C4' energy: -119.914
flat angles P-C4'-P energy: -68.176
tors. eta vs tors. theta energy: -161.205
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: 7
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -1669.689925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.689925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.332252 (E_RNA)
where:
Base-Base interactions energy: -1136.868
where: short stacking energy: -490.365
Base-Backbone interact. energy: -0.333
local terms energy: -533.131146
where:
bonds (distance) C4'-P energy: -95.278
bonds (distance) P-C4' energy: -88.651
flat angles C4'-P-C4' energy: -112.097
flat angles P-C4'-P energy: -85.117
tors. eta vs tors. theta energy: -151.989
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: 3, replica: 10
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -1468.155499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.155499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.583124 (E_RNA)
where:
Base-Base interactions energy: -971.510
where: short stacking energy: -440.954
Base-Backbone interact. energy: -1.251
local terms energy: -496.822298
where:
bonds (distance) C4'-P energy: -95.096
bonds (distance) P-C4' energy: -97.534
flat angles C4'-P-C4' energy: -107.215
flat angles P-C4'-P energy: -62.720
tors. eta vs tors. theta energy: -134.258
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: 2
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -1408.687696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.687696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.476967 (E_RNA)
where:
Base-Base interactions energy: -954.366
where: short stacking energy: -424.243
Base-Backbone interact. energy: -1.216
local terms energy: -454.894920
where:
bonds (distance) C4'-P energy: -75.853
bonds (distance) P-C4' energy: -93.563
flat angles C4'-P-C4' energy: -109.609
flat angles P-C4'-P energy: -66.045
tors. eta vs tors. theta energy: -109.825
Dist. restrs. and SS energy: 1.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -1419.405732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.405732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.098388 (E_RNA)
where:
Base-Base interactions energy: -947.463
where: short stacking energy: -408.800
Base-Backbone interact. energy: -1.551
local terms energy: -472.085028
where:
bonds (distance) C4'-P energy: -89.031
bonds (distance) P-C4' energy: -95.513
flat angles C4'-P-C4' energy: -97.595
flat angles P-C4'-P energy: -63.779
tors. eta vs tors. theta energy: -126.168
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: 6, replica: 8
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -1259.558343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.558343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.695875 (E_RNA)
where:
Base-Base interactions energy: -804.445
where: short stacking energy: -345.533
Base-Backbone interact. energy: -0.148
local terms energy: -456.102682
where:
bonds (distance) C4'-P energy: -87.403
bonds (distance) P-C4' energy: -99.443
flat angles C4'-P-C4' energy: -92.384
flat angles P-C4'-P energy: -70.208
tors. eta vs tors. theta energy: -106.664
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: 7, replica: 3
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -1237.272058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.272058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.182655 (E_RNA)
where:
Base-Base interactions energy: -823.326
where: short stacking energy: -332.765
Base-Backbone interact. energy: 2.135
local terms energy: -416.991785
where:
bonds (distance) C4'-P energy: -94.063
bonds (distance) P-C4' energy: -87.282
flat angles C4'-P-C4' energy: -91.196
flat angles P-C4'-P energy: -55.486
tors. eta vs tors. theta energy: -88.965
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: 8, replica: 4
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -1150.957726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.957726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.217488 (E_RNA)
where:
Base-Base interactions energy: -777.553
where: short stacking energy: -341.053
Base-Backbone interact. energy: -2.178
local terms energy: -372.486995
where:
bonds (distance) C4'-P energy: -67.420
bonds (distance) P-C4' energy: -80.385
flat angles C4'-P-C4' energy: -78.468
flat angles P-C4'-P energy: -52.986
tors. eta vs tors. theta energy: -93.229
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: 9
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -1044.863658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.863658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.848087 (E_RNA)
where:
Base-Base interactions energy: -685.435
where: short stacking energy: -300.028
Base-Backbone interact. energy: 0.664
local terms energy: -361.077239
where:
bonds (distance) C4'-P energy: -73.402
bonds (distance) P-C4' energy: -90.280
flat angles C4'-P-C4' energy: -71.490
flat angles P-C4'-P energy: -48.917
tors. eta vs tors. theta energy: -76.988
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: 10, replica: 6
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -983.130545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.130545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.952799 (E_RNA)
where:
Base-Base interactions energy: -641.749
where: short stacking energy: -284.745
Base-Backbone interact. energy: 5.708
local terms energy: -348.911693
where:
bonds (distance) C4'-P energy: -84.859
bonds (distance) P-C4' energy: -72.249
flat angles C4'-P-C4' energy: -80.866
flat angles P-C4'-P energy: -50.354
tors. eta vs tors. theta energy: -60.583
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: 1
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -1767.589754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1767.589754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1768.683566 (E_RNA)
where:
Base-Base interactions energy: -1221.687
where: short stacking energy: -529.824
Base-Backbone interact. energy: -1.954
local terms energy: -545.042501
where:
bonds (distance) C4'-P energy: -106.716
bonds (distance) P-C4' energy: -95.380
flat angles C4'-P-C4' energy: -117.237
flat angles P-C4'-P energy: -63.184
tors. eta vs tors. theta energy: -162.525
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: 7
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -1677.061452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.061452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.909140 (E_RNA)
where:
Base-Base interactions energy: -1142.139
where: short stacking energy: -517.973
Base-Backbone interact. energy: -0.507
local terms energy: -536.263003
where:
bonds (distance) C4'-P energy: -99.352
bonds (distance) P-C4' energy: -87.160
flat angles C4'-P-C4' energy: -104.816
flat angles P-C4'-P energy: -80.157
tors. eta vs tors. theta energy: -164.778
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: 3, replica: 10
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -1518.667359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.667359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.740714 (E_RNA)
where:
Base-Base interactions energy: -1006.628
where: short stacking energy: -457.276
Base-Backbone interact. energy: -0.964
local terms energy: -512.148755
where:
bonds (distance) C4'-P energy: -96.653
bonds (distance) P-C4' energy: -101.387
flat angles C4'-P-C4' energy: -107.398
flat angles P-C4'-P energy: -80.021
tors. eta vs tors. theta energy: -126.690
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: 2
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -1415.468257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.468257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.246926 (E_RNA)
where:
Base-Base interactions energy: -968.873
where: short stacking energy: -425.109
Base-Backbone interact. energy: -3.770
local terms energy: -444.603621
where:
bonds (distance) C4'-P energy: -86.320
bonds (distance) P-C4' energy: -87.248
flat angles C4'-P-C4' energy: -95.858
flat angles P-C4'-P energy: -54.246
tors. eta vs tors. theta energy: -120.933
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: 5, replica: 5
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -1382.697901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.697901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.250415 (E_RNA)
where:
Base-Base interactions energy: -924.145
where: short stacking energy: -419.837
Base-Backbone interact. energy: -1.900
local terms energy: -458.205244
where:
bonds (distance) C4'-P energy: -80.973
bonds (distance) P-C4' energy: -89.442
flat angles C4'-P-C4' energy: -99.015
flat angles P-C4'-P energy: -64.675
tors. eta vs tors. theta energy: -124.101
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: 8
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -1317.239983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.239983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.458510 (E_RNA)
where:
Base-Base interactions energy: -851.669
where: short stacking energy: -388.686
Base-Backbone interact. energy: -1.648
local terms energy: -465.141096
where:
bonds (distance) C4'-P energy: -88.839
bonds (distance) P-C4' energy: -91.119
flat angles C4'-P-C4' energy: -106.759
flat angles P-C4'-P energy: -58.620
tors. eta vs tors. theta energy: -119.805
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: 7, replica: 3
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -1199.936920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.936920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.434544 (E_RNA)
where:
Base-Base interactions energy: -779.747
where: short stacking energy: -323.216
Base-Backbone interact. energy: -0.919
local terms energy: -419.769017
where:
bonds (distance) C4'-P energy: -94.159
bonds (distance) P-C4' energy: -88.286
flat angles C4'-P-C4' energy: -83.001
flat angles P-C4'-P energy: -60.681
tors. eta vs tors. theta energy: -93.643
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -1124.906580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.906580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.623374 (E_RNA)
where:
Base-Base interactions energy: -756.522
where: short stacking energy: -347.244
Base-Backbone interact. energy: -2.460
local terms energy: -367.642231
where:
bonds (distance) C4'-P energy: -71.738
bonds (distance) P-C4' energy: -81.447
flat angles C4'-P-C4' energy: -76.518
flat angles P-C4'-P energy: -55.912
tors. eta vs tors. theta energy: -82.027
Dist. restrs. and SS energy: 1.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -1067.047327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.047327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.309152 (E_RNA)
where:
Base-Base interactions energy: -679.830
where: short stacking energy: -303.179
Base-Backbone interact. energy: -2.779
local terms energy: -385.699761
where:
bonds (distance) C4'-P energy: -84.820
bonds (distance) P-C4' energy: -81.821
flat angles C4'-P-C4' energy: -83.967
flat angles P-C4'-P energy: -64.648
tors. eta vs tors. theta energy: -70.444
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: 10, replica: 6
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -964.003835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.003835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.250625 (E_RNA)
where:
Base-Base interactions energy: -633.708
where: short stacking energy: -261.886
Base-Backbone interact. energy: -0.012
local terms energy: -334.531164
where:
bonds (distance) C4'-P energy: -79.214
bonds (distance) P-C4' energy: -74.892
flat angles C4'-P-C4' energy: -70.731
flat angles P-C4'-P energy: -43.930
tors. eta vs tors. theta energy: -65.765
Dist. restrs. and SS energy: 4.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1757.175436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1757.175436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1758.688683 (E_RNA)
where:
Base-Base interactions energy: -1227.161
where: short stacking energy: -519.669
Base-Backbone interact. energy: -0.465
local terms energy: -531.063111
where:
bonds (distance) C4'-P energy: -94.779
bonds (distance) P-C4' energy: -91.172
flat angles C4'-P-C4' energy: -104.296
flat angles P-C4'-P energy: -80.823
tors. eta vs tors. theta energy: -159.994
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -1670.516353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.516353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.517528 (E_RNA)
where:
Base-Base interactions energy: -1130.455
where: short stacking energy: -510.914
Base-Backbone interact. energy: -1.652
local terms energy: -540.410459
where:
bonds (distance) C4'-P energy: -95.965
bonds (distance) P-C4' energy: -93.144
flat angles C4'-P-C4' energy: -114.122
flat angles P-C4'-P energy: -69.721
tors. eta vs tors. theta energy: -167.458
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: 3, replica: 10
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -1505.258876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1505.258876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.972693 (E_RNA)
where:
Base-Base interactions energy: -990.890
where: short stacking energy: -461.232
Base-Backbone interact. energy: -0.805
local terms energy: -514.277720
where:
bonds (distance) C4'-P energy: -103.360
bonds (distance) P-C4' energy: -78.405
flat angles C4'-P-C4' energy: -112.373
flat angles P-C4'-P energy: -81.368
tors. eta vs tors. theta energy: -138.771
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: 4, replica: 2
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -1441.427349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.427349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1442.135663 (E_RNA)
where:
Base-Base interactions energy: -977.634
where: short stacking energy: -408.644
Base-Backbone interact. energy: -1.245
local terms energy: -463.257153
where:
bonds (distance) C4'-P energy: -90.451
bonds (distance) P-C4' energy: -79.863
flat angles C4'-P-C4' energy: -102.555
flat angles P-C4'-P energy: -69.048
tors. eta vs tors. theta energy: -121.338
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: 5, replica: 5
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -1359.891118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.891118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.326677 (E_RNA)
where:
Base-Base interactions energy: -907.426
where: short stacking energy: -380.750
Base-Backbone interact. energy: -1.676
local terms energy: -452.224820
where:
bonds (distance) C4'-P energy: -84.034
bonds (distance) P-C4' energy: -87.509
flat angles C4'-P-C4' energy: -107.554
flat angles P-C4'-P energy: -63.246
tors. eta vs tors. theta energy: -109.882
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -1326.569580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.569580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.514817 (E_RNA)
where:
Base-Base interactions energy: -872.092
where: short stacking energy: -374.829
Base-Backbone interact. energy: -1.921
local terms energy: -453.501610
where:
bonds (distance) C4'-P energy: -89.885
bonds (distance) P-C4' energy: -83.903
flat angles C4'-P-C4' energy: -91.466
flat angles P-C4'-P energy: -74.795
tors. eta vs tors. theta energy: -113.453
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: 3
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -1229.618491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.618491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.028796 (E_RNA)
where:
Base-Base interactions energy: -821.544
where: short stacking energy: -361.298
Base-Backbone interact. energy: -0.693
local terms energy: -408.791284
where:
bonds (distance) C4'-P energy: -71.418
bonds (distance) P-C4' energy: -73.957
flat angles C4'-P-C4' energy: -94.871
flat angles P-C4'-P energy: -69.220
tors. eta vs tors. theta energy: -99.325
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: 9
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -1127.352472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.352472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.074658 (E_RNA)
where:
Base-Base interactions energy: -732.494
where: short stacking energy: -313.749
Base-Backbone interact. energy: -0.046
local terms energy: -396.534681
where:
bonds (distance) C4'-P energy: -76.714
bonds (distance) P-C4' energy: -99.984
flat angles C4'-P-C4' energy: -86.947
flat angles P-C4'-P energy: -58.403
tors. eta vs tors. theta energy: -74.486
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: 4
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -1089.334811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.334811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.258337 (E_RNA)
where:
Base-Base interactions energy: -717.751
where: short stacking energy: -320.772
Base-Backbone interact. energy: 5.121
local terms energy: -377.628463
where:
bonds (distance) C4'-P energy: -85.256
bonds (distance) P-C4' energy: -85.237
flat angles C4'-P-C4' energy: -73.807
flat angles P-C4'-P energy: -53.484
tors. eta vs tors. theta energy: -79.844
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: 205
Temperature: 1.350000
Total energy: -967.704365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.704365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.978488 (E_RNA)
where:
Base-Base interactions energy: -642.620
where: short stacking energy: -268.495
Base-Backbone interact. energy: -0.360
local terms energy: -326.998595
where:
bonds (distance) C4'-P energy: -80.303
bonds (distance) P-C4' energy: -66.728
flat angles C4'-P-C4' energy: -82.760
flat angles P-C4'-P energy: -37.533
tors. eta vs tors. theta energy: -59.673
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: 1, replica: 1
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1758.581180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1758.581180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1759.589444 (E_RNA)
where:
Base-Base interactions energy: -1210.499
where: short stacking energy: -519.005
Base-Backbone interact. energy: -2.386
local terms energy: -546.704851
where:
bonds (distance) C4'-P energy: -101.193
bonds (distance) P-C4' energy: -96.938
flat angles C4'-P-C4' energy: -111.245
flat angles P-C4'-P energy: -76.190
tors. eta vs tors. theta energy: -161.139
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: 2, replica: 7
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -1675.946222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.946222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.267554 (E_RNA)
where:
Base-Base interactions energy: -1130.303
where: short stacking energy: -512.792
Base-Backbone interact. energy: -1.217
local terms energy: -545.746908
where:
bonds (distance) C4'-P energy: -90.490
bonds (distance) P-C4' energy: -100.416
flat angles C4'-P-C4' energy: -114.287
flat angles P-C4'-P energy: -70.727
tors. eta vs tors. theta energy: -169.827
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: 3, replica: 10
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -1555.992264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.992264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.088851 (E_RNA)
where:
Base-Base interactions energy: -1043.931
where: short stacking energy: -471.424
Base-Backbone interact. energy: -0.051
local terms energy: -513.106998
where:
bonds (distance) C4'-P energy: -99.215
bonds (distance) P-C4' energy: -102.741
flat angles C4'-P-C4' energy: -97.659
flat angles P-C4'-P energy: -71.424
tors. eta vs tors. theta energy: -142.068
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: 4, replica: 2
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -1438.228615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1438.228615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.930418 (E_RNA)
where:
Base-Base interactions energy: -965.573
where: short stacking energy: -404.814
Base-Backbone interact. energy: -0.703
local terms energy: -472.654466
where:
bonds (distance) C4'-P energy: -94.676
bonds (distance) P-C4' energy: -107.243
flat angles C4'-P-C4' energy: -102.536
flat angles P-C4'-P energy: -54.876
tors. eta vs tors. theta energy: -113.324
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: 5, replica: 5
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -1362.699543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.699543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.781448 (E_RNA)
where:
Base-Base interactions energy: -899.968
where: short stacking energy: -401.998
Base-Backbone interact. energy: -1.849
local terms energy: -462.965164
where:
bonds (distance) C4'-P energy: -88.586
bonds (distance) P-C4' energy: -87.347
flat angles C4'-P-C4' energy: -100.373
flat angles P-C4'-P energy: -60.625
tors. eta vs tors. theta energy: -126.034
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: 6, replica: 8
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -1327.506461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.506461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.690010 (E_RNA)
where:
Base-Base interactions energy: -878.499
where: short stacking energy: -365.940
Base-Backbone interact. energy: 2.565
local terms energy: -453.755842
where:
bonds (distance) C4'-P energy: -78.416
bonds (distance) P-C4' energy: -94.772
flat angles C4'-P-C4' energy: -97.282
flat angles P-C4'-P energy: -69.411
tors. eta vs tors. theta energy: -113.876
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: 7, replica: 3
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -1251.232792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.232792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.598131 (E_RNA)
where:
Base-Base interactions energy: -821.802
where: short stacking energy: -346.694
Base-Backbone interact. energy: -0.515
local terms energy: -430.280981
where:
bonds (distance) C4'-P energy: -71.010
bonds (distance) P-C4' energy: -89.086
flat angles C4'-P-C4' energy: -96.770
flat angles P-C4'-P energy: -62.765
tors. eta vs tors. theta energy: -110.649
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: 206
Temperature: 1.250000
Total energy: -1121.969520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.969520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.768028 (E_RNA)
where:
Base-Base interactions energy: -736.305
where: short stacking energy: -310.735
Base-Backbone interact. energy: 2.110
local terms energy: -390.572972
where:
bonds (distance) C4'-P energy: -84.330
bonds (distance) P-C4' energy: -78.649
flat angles C4'-P-C4' energy: -89.231
flat angles P-C4'-P energy: -49.164
tors. eta vs tors. theta energy: -89.200
Dist. restrs. and SS energy: 2.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -1054.063239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.063239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.643819 (E_RNA)
where:
Base-Base interactions energy: -685.859
where: short stacking energy: -298.027
Base-Backbone interact. energy: -1.159
local terms energy: -369.625205
where:
bonds (distance) C4'-P energy: -81.414
bonds (distance) P-C4' energy: -86.891
flat angles C4'-P-C4' energy: -76.864
flat angles P-C4'-P energy: -45.149
tors. eta vs tors. theta energy: -79.307
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: 10, replica: 6
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -987.805834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.805834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.026624 (E_RNA)
where:
Base-Base interactions energy: -640.880
where: short stacking energy: -258.255
Base-Backbone interact. energy: -2.052
local terms energy: -353.094556
where:
bonds (distance) C4'-P energy: -70.452
bonds (distance) P-C4' energy: -94.751
flat angles C4'-P-C4' energy: -67.701
flat angles P-C4'-P energy: -67.491
tors. eta vs tors. theta energy: -52.700
Dist. restrs. and SS energy: 8.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1746.006486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1746.006486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.650209 (E_RNA)
where:
Base-Base interactions energy: -1207.664
where: short stacking energy: -521.179
Base-Backbone interact. energy: -0.433
local terms energy: -539.553453
where:
bonds (distance) C4'-P energy: -96.807
bonds (distance) P-C4' energy: -87.450
flat angles C4'-P-C4' energy: -113.686
flat angles P-C4'-P energy: -74.835
tors. eta vs tors. theta energy: -166.775
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -1663.980512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.980512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.931589 (E_RNA)
where:
Base-Base interactions energy: -1108.384
where: short stacking energy: -484.860
Base-Backbone interact. energy: -2.175
local terms energy: -554.372585
where:
bonds (distance) C4'-P energy: -94.703
bonds (distance) P-C4' energy: -108.925
flat angles C4'-P-C4' energy: -108.839
flat angles P-C4'-P energy: -76.144
tors. eta vs tors. theta energy: -165.762
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: 207
Temperature: 1.000000
Total energy: -1513.933514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.933514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.582116 (E_RNA)
where:
Base-Base interactions energy: -1030.567
where: short stacking energy: -439.780
Base-Backbone interact. energy: -0.456
local terms energy: -483.559450
where:
bonds (distance) C4'-P energy: -84.437
bonds (distance) P-C4' energy: -99.956
flat angles C4'-P-C4' energy: -106.949
flat angles P-C4'-P energy: -58.803
tors. eta vs tors. theta energy: -133.414
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: 4, replica: 2
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -1420.890447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.890447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.133589 (E_RNA)
where:
Base-Base interactions energy: -938.864
where: short stacking energy: -398.821
Base-Backbone interact. energy: -0.805
local terms energy: -482.464248
where:
bonds (distance) C4'-P energy: -101.583
bonds (distance) P-C4' energy: -93.121
flat angles C4'-P-C4' energy: -101.769
flat angles P-C4'-P energy: -76.804
tors. eta vs tors. theta energy: -109.187
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: 5, replica: 5
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -1394.952873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.952873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.988556 (E_RNA)
where:
Base-Base interactions energy: -917.571
where: short stacking energy: -398.044
Base-Backbone interact. energy: -2.806
local terms energy: -475.611629
where:
bonds (distance) C4'-P energy: -88.743
bonds (distance) P-C4' energy: -92.077
flat angles C4'-P-C4' energy: -103.428
flat angles P-C4'-P energy: -62.357
tors. eta vs tors. theta energy: -129.006
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: 8
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -1341.955232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.955232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.470196 (E_RNA)
where:
Base-Base interactions energy: -887.378
where: short stacking energy: -373.854
Base-Backbone interact. energy: -1.777
local terms energy: -453.314623
where:
bonds (distance) C4'-P energy: -84.251
bonds (distance) P-C4' energy: -87.959
flat angles C4'-P-C4' energy: -105.447
flat angles P-C4'-P energy: -63.379
tors. eta vs tors. theta energy: -112.279
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: 7, replica: 3
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -1235.605627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.605627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.837953 (E_RNA)
where:
Base-Base interactions energy: -815.235
where: short stacking energy: -319.841
Base-Backbone interact. energy: -4.103
local terms energy: -417.499714
where:
bonds (distance) C4'-P energy: -83.349
bonds (distance) P-C4' energy: -92.310
flat angles C4'-P-C4' energy: -87.909
flat angles P-C4'-P energy: -62.951
tors. eta vs tors. theta energy: -90.980
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: 8, replica: 9
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -1116.861077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.861077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.701704 (E_RNA)
where:
Base-Base interactions energy: -729.562
where: short stacking energy: -320.721
Base-Backbone interact. energy: -0.075
local terms energy: -388.064866
where:
bonds (distance) C4'-P energy: -75.077
bonds (distance) P-C4' energy: -85.697
flat angles C4'-P-C4' energy: -93.300
flat angles P-C4'-P energy: -47.821
tors. eta vs tors. theta energy: -86.169
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -1078.595848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.595848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.283477 (E_RNA)
where:
Base-Base interactions energy: -732.519
where: short stacking energy: -303.935
Base-Backbone interact. energy: -0.068
local terms energy: -347.696862
where:
bonds (distance) C4'-P energy: -79.173
bonds (distance) P-C4' energy: -62.844
flat angles C4'-P-C4' energy: -77.111
flat angles P-C4'-P energy: -42.605
tors. eta vs tors. theta energy: -85.965
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: 10, replica: 6
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -979.801741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.801741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.081698 (E_RNA)
where:
Base-Base interactions energy: -640.276
where: short stacking energy: -272.617
Base-Backbone interact. energy: 2.985
local terms energy: -343.790747
where:
bonds (distance) C4'-P energy: -65.558
bonds (distance) P-C4' energy: -91.885
flat angles C4'-P-C4' energy: -70.863
flat angles P-C4'-P energy: -46.425
tors. eta vs tors. theta energy: -69.060
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: 1
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -1732.533427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1732.533427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1732.808137 (E_RNA)
where:
Base-Base interactions energy: -1175.409
where: short stacking energy: -492.411
Base-Backbone interact. energy: -0.340
local terms energy: -557.058874
where:
bonds (distance) C4'-P energy: -97.634
bonds (distance) P-C4' energy: -98.943
flat angles C4'-P-C4' energy: -104.711
flat angles P-C4'-P energy: -91.944
tors. eta vs tors. theta energy: -163.827
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -1646.547067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.547067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1647.594835 (E_RNA)
where:
Base-Base interactions energy: -1132.079
where: short stacking energy: -486.774
Base-Backbone interact. energy: -2.309
local terms energy: -513.207173
where:
bonds (distance) C4'-P energy: -89.900
bonds (distance) P-C4' energy: -93.145
flat angles C4'-P-C4' energy: -100.833
flat angles P-C4'-P energy: -71.790
tors. eta vs tors. theta energy: -157.539
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: 3, replica: 10
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -1554.393613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1554.393613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.821999 (E_RNA)
where:
Base-Base interactions energy: -1040.381
where: short stacking energy: -457.782
Base-Backbone interact. energy: -0.573
local terms energy: -513.867369
where:
bonds (distance) C4'-P energy: -92.507
bonds (distance) P-C4' energy: -89.819
flat angles C4'-P-C4' energy: -101.103
flat angles P-C4'-P energy: -81.787
tors. eta vs tors. theta energy: -148.652
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: 208
Temperature: 1.050000
Total energy: -1447.470647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1447.470647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1448.088070 (E_RNA)
where:
Base-Base interactions energy: -969.032
where: short stacking energy: -434.126
Base-Backbone interact. energy: -2.074
local terms energy: -476.982080
where:
bonds (distance) C4'-P energy: -92.144
bonds (distance) P-C4' energy: -90.705
flat angles C4'-P-C4' energy: -101.800
flat angles P-C4'-P energy: -63.283
tors. eta vs tors. theta energy: -129.051
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: 5, replica: 5
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -1374.142901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.142901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.644980 (E_RNA)
where:
Base-Base interactions energy: -914.543
where: short stacking energy: -404.479
Base-Backbone interact. energy: 0.323
local terms energy: -461.424236
where:
bonds (distance) C4'-P energy: -87.430
bonds (distance) P-C4' energy: -83.414
flat angles C4'-P-C4' energy: -99.328
flat angles P-C4'-P energy: -59.683
tors. eta vs tors. theta energy: -131.570
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: 6, replica: 8
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -1296.450993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.450993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.551149 (E_RNA)
where:
Base-Base interactions energy: -864.209
where: short stacking energy: -370.965
Base-Backbone interact. energy: -0.227
local terms energy: -433.114953
where:
bonds (distance) C4'-P energy: -78.290
bonds (distance) P-C4' energy: -78.315
flat angles C4'-P-C4' energy: -99.064
flat angles P-C4'-P energy: -66.461
tors. eta vs tors. theta energy: -110.984
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: 7, replica: 3
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -1226.130990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.130990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.589319 (E_RNA)
where:
Base-Base interactions energy: -815.792
where: short stacking energy: -357.526
Base-Backbone interact. energy: -0.230
local terms energy: -411.567073
where:
bonds (distance) C4'-P energy: -79.918
bonds (distance) P-C4' energy: -84.087
flat angles C4'-P-C4' energy: -91.271
flat angles P-C4'-P energy: -51.211
tors. eta vs tors. theta energy: -105.080
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: 8, replica: 9
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -1138.510371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.510371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.373503 (E_RNA)
where:
Base-Base interactions energy: -750.356
where: short stacking energy: -345.073
Base-Backbone interact. energy: 3.357
local terms energy: -393.374349
where:
bonds (distance) C4'-P energy: -80.725
bonds (distance) P-C4' energy: -67.712
flat angles C4'-P-C4' energy: -100.501
flat angles P-C4'-P energy: -61.501
tors. eta vs tors. theta energy: -82.936
Dist. restrs. and SS energy: 1.863 (S_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: 208
Temperature: 1.300000
Total energy: -1129.606403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.606403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.875248 (E_RNA)
where:
Base-Base interactions energy: -773.876
where: short stacking energy: -347.308
Base-Backbone interact. energy: -1.278
local terms energy: -355.722126
where:
bonds (distance) C4'-P energy: -82.342
bonds (distance) P-C4' energy: -61.216
flat angles C4'-P-C4' energy: -76.655
flat angles P-C4'-P energy: -35.656
tors. eta vs tors. theta energy: -99.853
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: 10, replica: 6
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -1004.727453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.727453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.221638 (E_RNA)
where:
Base-Base interactions energy: -660.486
where: short stacking energy: -274.376
Base-Backbone interact. energy: -1.202
local terms energy: -344.533710
where:
bonds (distance) C4'-P energy: -73.799
bonds (distance) P-C4' energy: -75.113
flat angles C4'-P-C4' energy: -77.125
flat angles P-C4'-P energy: -49.211
tors. eta vs tors. theta energy: -69.287
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: 1, replica: 1
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -1736.786018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1736.786018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1738.160836 (E_RNA)
where:
Base-Base interactions energy: -1190.790
where: short stacking energy: -525.589
Base-Backbone interact. energy: -1.279
local terms energy: -546.091719
where:
bonds (distance) C4'-P energy: -89.466
bonds (distance) P-C4' energy: -96.896
flat angles C4'-P-C4' energy: -122.754
flat angles P-C4'-P energy: -74.666
tors. eta vs tors. theta energy: -162.309
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: 2, replica: 7
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -1654.505992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.505992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1656.241445 (E_RNA)
where:
Base-Base interactions energy: -1141.397
where: short stacking energy: -497.341
Base-Backbone interact. energy: 3.907
local terms energy: -518.751686
where:
bonds (distance) C4'-P energy: -89.464
bonds (distance) P-C4' energy: -81.206
flat angles C4'-P-C4' energy: -109.535
flat angles P-C4'-P energy: -81.082
tors. eta vs tors. theta energy: -157.465
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: 3, replica: 10
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -1535.249708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1535.249708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.826242 (E_RNA)
where:
Base-Base interactions energy: -1037.395
where: short stacking energy: -467.629
Base-Backbone interact. energy: -1.691
local terms energy: -496.740036
where:
bonds (distance) C4'-P energy: -77.954
bonds (distance) P-C4' energy: -94.930
flat angles C4'-P-C4' energy: -111.065
flat angles P-C4'-P energy: -76.809
tors. eta vs tors. theta energy: -135.982
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: 4, replica: 2
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -1441.734675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1441.734675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.571591 (E_RNA)
where:
Base-Base interactions energy: -964.474
where: short stacking energy: -428.219
Base-Backbone interact. energy: -1.129
local terms energy: -477.968573
where:
bonds (distance) C4'-P energy: -92.171
bonds (distance) P-C4' energy: -94.891
flat angles C4'-P-C4' energy: -97.863
flat angles P-C4'-P energy: -74.622
tors. eta vs tors. theta energy: -118.422
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: 5, replica: 5
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -1330.140258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.140258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.822233 (E_RNA)
where:
Base-Base interactions energy: -874.477
where: short stacking energy: -394.255
Base-Backbone interact. energy: 0.343
local terms energy: -456.689196
where:
bonds (distance) C4'-P energy: -84.094
bonds (distance) P-C4' energy: -82.674
flat angles C4'-P-C4' energy: -102.141
flat angles P-C4'-P energy: -73.698
tors. eta vs tors. theta energy: -114.082
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: 6, replica: 8
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -1288.109632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.109632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.612258 (E_RNA)
where:
Base-Base interactions energy: -870.487
where: short stacking energy: -371.709
Base-Backbone interact. energy: -0.978
local terms energy: -418.147119
where:
bonds (distance) C4'-P energy: -81.786
bonds (distance) P-C4' energy: -83.664
flat angles C4'-P-C4' energy: -93.359
flat angles P-C4'-P energy: -60.503
tors. eta vs tors. theta energy: -98.835
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: 7, replica: 3
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -1236.744172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.744172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.448262 (E_RNA)
where:
Base-Base interactions energy: -839.359
where: short stacking energy: -349.198
Base-Backbone interact. energy: -1.900
local terms energy: -397.189413
where:
bonds (distance) C4'-P energy: -73.138
bonds (distance) P-C4' energy: -90.525
flat angles C4'-P-C4' energy: -85.917
flat angles P-C4'-P energy: -60.657
tors. eta vs tors. theta energy: -86.952
Dist. restrs. and SS energy: 1.704 (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: 4
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -1157.092885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.092885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.628802 (E_RNA)
where:
Base-Base interactions energy: -754.040
where: short stacking energy: -308.953
Base-Backbone interact. energy: 2.558
local terms energy: -408.146464
where:
bonds (distance) C4'-P energy: -87.533
bonds (distance) P-C4' energy: -76.519
flat angles C4'-P-C4' energy: -97.968
flat angles P-C4'-P energy: -59.291
tors. eta vs tors. theta energy: -86.835
Dist. restrs. and SS energy: 2.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -1108.496534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.496534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.249768 (E_RNA)
where:
Base-Base interactions energy: -708.405
where: short stacking energy: -312.268
Base-Backbone interact. energy: 0.293
local terms energy: -402.138358
where:
bonds (distance) C4'-P energy: -93.201
bonds (distance) P-C4' energy: -88.880
flat angles C4'-P-C4' energy: -87.656
flat angles P-C4'-P energy: -41.500
tors. eta vs tors. theta energy: -90.902
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: 6
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -991.520759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.520759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.820305 (E_RNA)
where:
Base-Base interactions energy: -636.210
where: short stacking energy: -269.560
Base-Backbone interact. energy: 0.479
local terms energy: -357.089510
where:
bonds (distance) C4'-P energy: -86.295
bonds (distance) P-C4' energy: -81.153
flat angles C4'-P-C4' energy: -74.936
flat angles P-C4'-P energy: -46.926
tors. eta vs tors. theta energy: -67.778
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -1755.959459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1755.959459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1757.225724 (E_RNA)
where:
Base-Base interactions energy: -1187.609
where: short stacking energy: -524.357
Base-Backbone interact. energy: -0.555
local terms energy: -569.060949
where:
bonds (distance) C4'-P energy: -98.487
bonds (distance) P-C4' energy: -107.382
flat angles C4'-P-C4' energy: -115.781
flat angles P-C4'-P energy: -85.819
tors. eta vs tors. theta energy: -161.592
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: 2, replica: 7
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -1642.651212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.651212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.704723 (E_RNA)
where:
Base-Base interactions energy: -1102.506
where: short stacking energy: -502.377
Base-Backbone interact. energy: 0.111
local terms energy: -541.309347
where:
bonds (distance) C4'-P energy: -84.129
bonds (distance) P-C4' energy: -94.816
flat angles C4'-P-C4' energy: -116.821
flat angles P-C4'-P energy: -76.061
tors. eta vs tors. theta energy: -169.481
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: 3, replica: 10
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -1563.349664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.349664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.765136 (E_RNA)
where:
Base-Base interactions energy: -1068.192
where: short stacking energy: -471.513
Base-Backbone interact. energy: -0.269
local terms energy: -495.304295
where:
bonds (distance) C4'-P energy: -91.149
bonds (distance) P-C4' energy: -98.123
flat angles C4'-P-C4' energy: -91.416
flat angles P-C4'-P energy: -71.800
tors. eta vs tors. theta energy: -142.816
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -1429.707200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.707200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1430.525512 (E_RNA)
where:
Base-Base interactions energy: -955.383
where: short stacking energy: -415.893
Base-Backbone interact. energy: -0.773
local terms energy: -474.369383
where:
bonds (distance) C4'-P energy: -81.299
bonds (distance) P-C4' energy: -92.473
flat angles C4'-P-C4' energy: -105.428
flat angles P-C4'-P energy: -74.206
tors. eta vs tors. theta energy: -120.964
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: 5
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -1330.445570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.445570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.997145 (E_RNA)
where:
Base-Base interactions energy: -870.445
where: short stacking energy: -389.579
Base-Backbone interact. energy: -1.188
local terms energy: -459.363698
where:
bonds (distance) C4'-P energy: -95.484
bonds (distance) P-C4' energy: -91.488
flat angles C4'-P-C4' energy: -97.605
flat angles P-C4'-P energy: -64.567
tors. eta vs tors. theta energy: -110.219
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -1281.150228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.150228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.740882 (E_RNA)
where:
Base-Base interactions energy: -852.443
where: short stacking energy: -357.189
Base-Backbone interact. energy: -1.775
local terms energy: -428.523095
where:
bonds (distance) C4'-P energy: -86.684
bonds (distance) P-C4' energy: -87.998
flat angles C4'-P-C4' energy: -84.153
flat angles P-C4'-P energy: -71.339
tors. eta vs tors. theta energy: -98.348
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -1218.662105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.662105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.450911 (E_RNA)
where:
Base-Base interactions energy: -820.759
where: short stacking energy: -340.695
Base-Backbone interact. energy: 0.576
local terms energy: -399.267492
where:
bonds (distance) C4'-P energy: -73.179
bonds (distance) P-C4' energy: -93.091
flat angles C4'-P-C4' energy: -88.288
flat angles P-C4'-P energy: -56.248
tors. eta vs tors. theta energy: -88.462
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -1135.025375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.025375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.900697 (E_RNA)
where:
Base-Base interactions energy: -731.873
where: short stacking energy: -320.702
Base-Backbone interact. energy: 0.285
local terms energy: -405.313141
where:
bonds (distance) C4'-P energy: -88.518
bonds (distance) P-C4' energy: -74.714
flat angles C4'-P-C4' energy: -81.918
flat angles P-C4'-P energy: -70.111
tors. eta vs tors. theta energy: -90.051
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: 9
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -1067.416236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.416236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.119340 (E_RNA)
where:
Base-Base interactions energy: -698.347
where: short stacking energy: -293.006
Base-Backbone interact. energy: -2.663
local terms energy: -367.108917
where:
bonds (distance) C4'-P energy: -74.502
bonds (distance) P-C4' energy: -74.085
flat angles C4'-P-C4' energy: -90.870
flat angles P-C4'-P energy: -54.712
tors. eta vs tors. theta energy: -72.940
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: 10, replica: 6
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -990.416322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.416322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.119858 (E_RNA)
where:
Base-Base interactions energy: -656.181
where: short stacking energy: -273.087
Base-Backbone interact. energy: -0.230
local terms energy: -334.708894
where:
bonds (distance) C4'-P energy: -70.271
bonds (distance) P-C4' energy: -72.542
flat angles C4'-P-C4' energy: -91.846
flat angles P-C4'-P energy: -27.707
tors. eta vs tors. theta energy: -72.343
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: 1, replica: 1
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1758.846729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1758.846729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1759.682003 (E_RNA)
where:
Base-Base interactions energy: -1187.538
where: short stacking energy: -514.925
Base-Backbone interact. energy: 0.306
local terms energy: -572.450862
where:
bonds (distance) C4'-P energy: -102.129
bonds (distance) P-C4' energy: -106.747
flat angles C4'-P-C4' energy: -116.410
flat angles P-C4'-P energy: -78.899
tors. eta vs tors. theta energy: -168.266
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: 2, replica: 7
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -1656.456019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.456019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.324527 (E_RNA)
where:
Base-Base interactions energy: -1136.797
where: short stacking energy: -497.872
Base-Backbone interact. energy: 1.081
local terms energy: -521.608290
where:
bonds (distance) C4'-P energy: -82.554
bonds (distance) P-C4' energy: -99.408
flat angles C4'-P-C4' energy: -107.963
flat angles P-C4'-P energy: -75.428
tors. eta vs tors. theta energy: -156.255
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: 3, replica: 10
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -1549.584317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.584317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1550.370143 (E_RNA)
where:
Base-Base interactions energy: -1048.493
where: short stacking energy: -481.825
Base-Backbone interact. energy: -1.341
local terms energy: -500.535984
where:
bonds (distance) C4'-P energy: -77.726
bonds (distance) P-C4' energy: -97.523
flat angles C4'-P-C4' energy: -109.358
flat angles P-C4'-P energy: -73.726
tors. eta vs tors. theta energy: -142.203
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: 4, replica: 2
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -1414.494866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1414.494866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.873674 (E_RNA)
where:
Base-Base interactions energy: -948.341
where: short stacking energy: -413.909
Base-Backbone interact. energy: -2.615
local terms energy: -463.917871
where:
bonds (distance) C4'-P energy: -87.335
bonds (distance) P-C4' energy: -97.968
flat angles C4'-P-C4' energy: -106.408
flat angles P-C4'-P energy: -60.493
tors. eta vs tors. theta energy: -111.714
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: 5, replica: 5
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -1304.647012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.647012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.612715 (E_RNA)
where:
Base-Base interactions energy: -853.819
where: short stacking energy: -387.478
Base-Backbone interact. energy: -0.046
local terms energy: -451.747719
where:
bonds (distance) C4'-P energy: -101.739
bonds (distance) P-C4' energy: -78.643
flat angles C4'-P-C4' energy: -103.222
flat angles P-C4'-P energy: -62.270
tors. eta vs tors. theta energy: -105.875
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: 3
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -1236.755636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.755636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.051739 (E_RNA)
where:
Base-Base interactions energy: -844.626
where: short stacking energy: -365.007
Base-Backbone interact. energy: 3.346
local terms energy: -396.771021
where:
bonds (distance) C4'-P energy: -68.014
bonds (distance) P-C4' energy: -90.279
flat angles C4'-P-C4' energy: -81.765
flat angles P-C4'-P energy: -69.311
tors. eta vs tors. theta energy: -87.402
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: 7, replica: 8
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -1279.802294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.802294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.616903 (E_RNA)
where:
Base-Base interactions energy: -851.691
where: short stacking energy: -356.130
Base-Backbone interact. energy: -0.559
local terms energy: -428.366165
where:
bonds (distance) C4'-P energy: -76.170
bonds (distance) P-C4' energy: -93.209
flat angles C4'-P-C4' energy: -94.436
flat angles P-C4'-P energy: -66.648
tors. eta vs tors. theta energy: -97.904
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: 4
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -1151.830252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.830252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.284372 (E_RNA)
where:
Base-Base interactions energy: -772.269
where: short stacking energy: -344.579
Base-Backbone interact. energy: 1.346
local terms energy: -382.361393
where:
bonds (distance) C4'-P energy: -84.881
bonds (distance) P-C4' energy: -70.303
flat angles C4'-P-C4' energy: -79.479
flat angles P-C4'-P energy: -58.640
tors. eta vs tors. theta energy: -89.058
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: 9, replica: 9
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -1095.425842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.425842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.590155 (E_RNA)
where:
Base-Base interactions energy: -705.402
where: short stacking energy: -299.466
Base-Backbone interact. energy: 1.857
local terms energy: -394.044923
where:
bonds (distance) C4'-P energy: -79.853
bonds (distance) P-C4' energy: -97.927
flat angles C4'-P-C4' energy: -80.144
flat angles P-C4'-P energy: -54.484
tors. eta vs tors. theta energy: -81.637
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: 6
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -1065.105875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.105875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.749961 (E_RNA)
where:
Base-Base interactions energy: -709.842
where: short stacking energy: -309.970
Base-Backbone interact. energy: 1.523
local terms energy: -357.431305
where:
bonds (distance) C4'-P energy: -67.767
bonds (distance) P-C4' energy: -74.317
flat angles C4'-P-C4' energy: -88.166
flat angles P-C4'-P energy: -53.084
tors. eta vs tors. theta energy: -74.097
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: 1, replica: 1
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -1751.095695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1751.095695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1751.543088 (E_RNA)
where:
Base-Base interactions energy: -1197.440
where: short stacking energy: -531.377
Base-Backbone interact. energy: -0.243
local terms energy: -553.859666
where:
bonds (distance) C4'-P energy: -104.075
bonds (distance) P-C4' energy: -84.395
flat angles C4'-P-C4' energy: -124.759
flat angles P-C4'-P energy: -77.457
tors. eta vs tors. theta energy: -163.174
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: 7
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -1676.673517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.673517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.693725 (E_RNA)
where:
Base-Base interactions energy: -1128.056
where: short stacking energy: -490.641
Base-Backbone interact. energy: -0.483
local terms energy: -549.155082
where:
bonds (distance) C4'-P energy: -88.965
bonds (distance) P-C4' energy: -99.047
flat angles C4'-P-C4' energy: -116.307
flat angles P-C4'-P energy: -84.301
tors. eta vs tors. theta energy: -160.536
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: 212
Temperature: 1.000000
Total energy: -1547.979274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.979274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.564507 (E_RNA)
where:
Base-Base interactions energy: -1065.600
where: short stacking energy: -475.383
Base-Backbone interact. energy: -2.201
local terms energy: -480.763023
where:
bonds (distance) C4'-P energy: -77.349
bonds (distance) P-C4' energy: -91.581
flat angles C4'-P-C4' energy: -92.503
flat angles P-C4'-P energy: -72.483
tors. eta vs tors. theta energy: -146.848
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -1433.898266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.898266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.293604 (E_RNA)
where:
Base-Base interactions energy: -987.526
where: short stacking energy: -436.620
Base-Backbone interact. energy: 2.018
local terms energy: -449.785105
where:
bonds (distance) C4'-P energy: -70.682
bonds (distance) P-C4' energy: -96.383
flat angles C4'-P-C4' energy: -90.807
flat angles P-C4'-P energy: -63.791
tors. eta vs tors. theta energy: -128.122
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: 5, replica: 3
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -1264.350040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.350040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.829211 (E_RNA)
where:
Base-Base interactions energy: -831.058
where: short stacking energy: -373.498
Base-Backbone interact. energy: -0.167
local terms energy: -434.605051
where:
bonds (distance) C4'-P energy: -80.809
bonds (distance) P-C4' energy: -80.828
flat angles C4'-P-C4' energy: -93.212
flat angles P-C4'-P energy: -70.954
tors. eta vs tors. theta energy: -108.801
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: 6, replica: 5
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -1244.022107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.022107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.907824 (E_RNA)
where:
Base-Base interactions energy: -833.669
where: short stacking energy: -351.663
Base-Backbone interact. energy: -1.368
local terms energy: -410.870275
where:
bonds (distance) C4'-P energy: -89.379
bonds (distance) P-C4' energy: -77.828
flat angles C4'-P-C4' energy: -79.918
flat angles P-C4'-P energy: -66.635
tors. eta vs tors. theta energy: -97.111
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: 7, replica: 8
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -1237.522726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.522726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.635984 (E_RNA)
where:
Base-Base interactions energy: -826.542
where: short stacking energy: -349.507
Base-Backbone interact. energy: 3.458
local terms energy: -415.552228
where:
bonds (distance) C4'-P energy: -77.146
bonds (distance) P-C4' energy: -85.454
flat angles C4'-P-C4' energy: -103.998
flat angles P-C4'-P energy: -54.562
tors. eta vs tors. theta energy: -94.393
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: 8, replica: 4
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -1127.403629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.403629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.211118 (E_RNA)
where:
Base-Base interactions energy: -755.086
where: short stacking energy: -330.430
Base-Backbone interact. energy: 0.217
local terms energy: -373.341899
where:
bonds (distance) C4'-P energy: -64.865
bonds (distance) P-C4' energy: -80.091
flat angles C4'-P-C4' energy: -80.340
flat angles P-C4'-P energy: -54.868
tors. eta vs tors. theta energy: -93.178
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: 9, replica: 6
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -1027.654342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.654342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.377430 (E_RNA)
where:
Base-Base interactions energy: -646.567
where: short stacking energy: -282.284
Base-Backbone interact. energy: -2.180
local terms energy: -379.630827
where:
bonds (distance) C4'-P energy: -90.432
bonds (distance) P-C4' energy: -76.542
flat angles C4'-P-C4' energy: -89.616
flat angles P-C4'-P energy: -58.654
tors. eta vs tors. theta energy: -64.386
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: 10, replica: 9
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -1036.705635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.705635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.522556 (E_RNA)
where:
Base-Base interactions energy: -691.615
where: short stacking energy: -295.780
Base-Backbone interact. energy: 0.367
local terms energy: -346.274709
where:
bonds (distance) C4'-P energy: -62.082
bonds (distance) P-C4' energy: -73.198
flat angles C4'-P-C4' energy: -80.395
flat angles P-C4'-P energy: -62.260
tors. eta vs tors. theta energy: -68.339
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: 1, replica: 1
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -1777.788280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1777.788280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1778.316620 (E_RNA)
where:
Base-Base interactions energy: -1211.101
where: short stacking energy: -536.179
Base-Backbone interact. energy: -1.416
local terms energy: -565.799186
where:
bonds (distance) C4'-P energy: -107.678
bonds (distance) P-C4' energy: -95.945
flat angles C4'-P-C4' energy: -114.991
flat angles P-C4'-P energy: -80.502
tors. eta vs tors. theta energy: -166.682
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -1648.865464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1648.865464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1650.551122 (E_RNA)
where:
Base-Base interactions energy: -1122.144
where: short stacking energy: -503.690
Base-Backbone interact. energy: -0.908
local terms energy: -527.499004
where:
bonds (distance) C4'-P energy: -101.761
bonds (distance) P-C4' energy: -82.514
flat angles C4'-P-C4' energy: -109.893
flat angles P-C4'-P energy: -70.499
tors. eta vs tors. theta energy: -162.832
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: 3, replica: 10
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -1573.424130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.424130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.187507 (E_RNA)
where:
Base-Base interactions energy: -1073.580
where: short stacking energy: -457.632
Base-Backbone interact. energy: -1.110
local terms energy: -499.497718
where:
bonds (distance) C4'-P energy: -88.059
bonds (distance) P-C4' energy: -98.602
flat angles C4'-P-C4' energy: -107.207
flat angles P-C4'-P energy: -68.032
tors. eta vs tors. theta energy: -137.598
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: 4, replica: 2
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -1411.906215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1411.906215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1413.959266 (E_RNA)
where:
Base-Base interactions energy: -948.239
where: short stacking energy: -412.285
Base-Backbone interact. energy: -1.786
local terms energy: -463.934183
where:
bonds (distance) C4'-P energy: -89.575
bonds (distance) P-C4' energy: -94.767
flat angles C4'-P-C4' energy: -99.093
flat angles P-C4'-P energy: -58.657
tors. eta vs tors. theta energy: -121.842
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: 5, replica: 3
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -1347.173004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.173004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.220182 (E_RNA)
where:
Base-Base interactions energy: -887.675
where: short stacking energy: -381.585
Base-Backbone interact. energy: -0.046
local terms energy: -460.499298
where:
bonds (distance) C4'-P energy: -99.904
bonds (distance) P-C4' energy: -89.689
flat angles C4'-P-C4' energy: -100.768
flat angles P-C4'-P energy: -59.134
tors. eta vs tors. theta energy: -111.004
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: 8
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -1297.558806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.558806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.774709 (E_RNA)
where:
Base-Base interactions energy: -862.998
where: short stacking energy: -401.147
Base-Backbone interact. energy: 0.589
local terms energy: -436.366183
where:
bonds (distance) C4'-P energy: -74.570
bonds (distance) P-C4' energy: -88.561
flat angles C4'-P-C4' energy: -98.339
flat angles P-C4'-P energy: -64.567
tors. eta vs tors. theta energy: -110.329
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: 7, replica: 5
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -1245.671517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.671517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.511783 (E_RNA)
where:
Base-Base interactions energy: -832.425
where: short stacking energy: -373.312
Base-Backbone interact. energy: 1.886
local terms energy: -415.972107
where:
bonds (distance) C4'-P energy: -92.460
bonds (distance) P-C4' energy: -88.915
flat angles C4'-P-C4' energy: -78.035
flat angles P-C4'-P energy: -63.089
tors. eta vs tors. theta energy: -93.472
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: 8, replica: 4
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -1114.602269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.602269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.429905 (E_RNA)
where:
Base-Base interactions energy: -734.608
where: short stacking energy: -319.392
Base-Backbone interact. energy: -0.958
local terms energy: -379.864018
where:
bonds (distance) C4'-P energy: -73.242
bonds (distance) P-C4' energy: -74.372
flat angles C4'-P-C4' energy: -91.366
flat angles P-C4'-P energy: -58.333
tors. eta vs tors. theta energy: -82.552
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -1072.024322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.024322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.408925 (E_RNA)
where:
Base-Base interactions energy: -694.849
where: short stacking energy: -301.317
Base-Backbone interact. energy: -1.451
local terms energy: -378.109384
where:
bonds (distance) C4'-P energy: -84.200
bonds (distance) P-C4' energy: -94.181
flat angles C4'-P-C4' energy: -89.483
flat angles P-C4'-P energy: -41.629
tors. eta vs tors. theta energy: -68.616
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: 10, replica: 9
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -1066.531800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.531800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.599141 (E_RNA)
where:
Base-Base interactions energy: -710.413
where: short stacking energy: -323.613
Base-Backbone interact. energy: -2.395
local terms energy: -355.791492
where:
bonds (distance) C4'-P energy: -53.373
bonds (distance) P-C4' energy: -76.395
flat angles C4'-P-C4' energy: -91.342
flat angles P-C4'-P energy: -53.171
tors. eta vs tors. theta energy: -81.511
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: 1
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -1737.787124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1737.787124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1738.214695 (E_RNA)
where:
Base-Base interactions energy: -1205.817
where: short stacking energy: -534.263
Base-Backbone interact. energy: 0.209
local terms energy: -532.606841
where:
bonds (distance) C4'-P energy: -95.482
bonds (distance) P-C4' energy: -86.427
flat angles C4'-P-C4' energy: -113.910
flat angles P-C4'-P energy: -72.872
tors. eta vs tors. theta energy: -163.916
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -1670.113751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.113751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.085564 (E_RNA)
where:
Base-Base interactions energy: -1132.276
where: short stacking energy: -510.836
Base-Backbone interact. energy: -1.931
local terms energy: -536.878322
where:
bonds (distance) C4'-P energy: -95.723
bonds (distance) P-C4' energy: -95.239
flat angles C4'-P-C4' energy: -103.511
flat angles P-C4'-P energy: -81.230
tors. eta vs tors. theta energy: -161.176
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: 3, replica: 10
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -1556.793385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.793385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1558.035488 (E_RNA)
where:
Base-Base interactions energy: -1059.093
where: short stacking energy: -458.614
Base-Backbone interact. energy: -1.941
local terms energy: -497.001134
where:
bonds (distance) C4'-P energy: -77.449
bonds (distance) P-C4' energy: -96.977
flat angles C4'-P-C4' energy: -108.482
flat angles P-C4'-P energy: -71.915
tors. eta vs tors. theta energy: -142.178
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: 4, replica: 2
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -1409.364086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1409.364086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1410.606767 (E_RNA)
where:
Base-Base interactions energy: -921.705
where: short stacking energy: -402.466
Base-Backbone interact. energy: -0.939
local terms energy: -487.963111
where:
bonds (distance) C4'-P energy: -77.849
bonds (distance) P-C4' energy: -99.391
flat angles C4'-P-C4' energy: -116.141
flat angles P-C4'-P energy: -75.933
tors. eta vs tors. theta energy: -118.648
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: 5, replica: 3
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -1403.508280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.508280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.223648 (E_RNA)
where:
Base-Base interactions energy: -943.133
where: short stacking energy: -413.962
Base-Backbone interact. energy: -0.739
local terms energy: -461.351511
where:
bonds (distance) C4'-P energy: -92.261
bonds (distance) P-C4' energy: -96.115
flat angles C4'-P-C4' energy: -90.971
flat angles P-C4'-P energy: -60.409
tors. eta vs tors. theta energy: -121.596
Dist. restrs. and SS energy: 1.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -1300.002924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.002924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.870544 (E_RNA)
where:
Base-Base interactions energy: -866.880
where: short stacking energy: -391.773
Base-Backbone interact. energy: 0.928
local terms energy: -434.918784
where:
bonds (distance) C4'-P energy: -87.620
bonds (distance) P-C4' energy: -84.406
flat angles C4'-P-C4' energy: -98.069
flat angles P-C4'-P energy: -54.937
tors. eta vs tors. theta energy: -109.888
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: 7, replica: 5
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -1245.593580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.593580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.971484 (E_RNA)
where:
Base-Base interactions energy: -839.162
where: short stacking energy: -363.950
Base-Backbone interact. energy: -0.583
local terms energy: -407.226503
where:
bonds (distance) C4'-P energy: -83.097
bonds (distance) P-C4' energy: -77.226
flat angles C4'-P-C4' energy: -88.955
flat angles P-C4'-P energy: -54.180
tors. eta vs tors. theta energy: -103.769
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: 8, replica: 4
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -1115.941609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.941609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.970640 (E_RNA)
where:
Base-Base interactions energy: -716.038
where: short stacking energy: -313.233
Base-Backbone interact. energy: -1.020
local terms energy: -400.913235
where:
bonds (distance) C4'-P energy: -63.796
bonds (distance) P-C4' energy: -83.620
flat angles C4'-P-C4' energy: -97.549
flat angles P-C4'-P energy: -59.543
tors. eta vs tors. theta energy: -96.406
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -1079.137365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.137365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.833011 (E_RNA)
where:
Base-Base interactions energy: -708.101
where: short stacking energy: -304.031
Base-Backbone interact. energy: 0.008
local terms energy: -373.740099
where:
bonds (distance) C4'-P energy: -77.827
bonds (distance) P-C4' energy: -74.052
flat angles C4'-P-C4' energy: -87.682
flat angles P-C4'-P energy: -51.172
tors. eta vs tors. theta energy: -83.007
Dist. restrs. and SS energy: 2.696 (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: 6
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -1018.883430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.883430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.871146 (E_RNA)
where:
Base-Base interactions energy: -695.358
where: short stacking energy: -302.888
Base-Backbone interact. energy: -1.752
local terms energy: -322.761308
where:
bonds (distance) C4'-P energy: -66.894
bonds (distance) P-C4' energy: -59.880
flat angles C4'-P-C4' energy: -81.990
flat angles P-C4'-P energy: -44.434
tors. eta vs tors. theta energy: -69.563
Dist. restrs. and SS energy: 0.988 (S_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: 215
Temperature: 0.900000
Total energy: -1751.781658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1751.781658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1753.021618 (E_RNA)
where:
Base-Base interactions energy: -1194.072
where: short stacking energy: -503.124
Base-Backbone interact. energy: -0.725
local terms energy: -558.223839
where:
bonds (distance) C4'-P energy: -107.397
bonds (distance) P-C4' energy: -104.449
flat angles C4'-P-C4' energy: -106.900
flat angles P-C4'-P energy: -75.319
tors. eta vs tors. theta energy: -164.158
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: 7
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -1667.956442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.956442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.878911 (E_RNA)
where:
Base-Base interactions energy: -1122.776
where: short stacking energy: -505.360
Base-Backbone interact. energy: -1.365
local terms energy: -545.737543
where:
bonds (distance) C4'-P energy: -107.197
bonds (distance) P-C4' energy: -89.839
flat angles C4'-P-C4' energy: -106.937
flat angles P-C4'-P energy: -80.923
tors. eta vs tors. theta energy: -160.842
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: 3, replica: 10
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -1624.095187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.095187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.672557 (E_RNA)
where:
Base-Base interactions energy: -1095.824
where: short stacking energy: -467.346
Base-Backbone interact. energy: -1.706
local terms energy: -527.142385
where:
bonds (distance) C4'-P energy: -92.496
bonds (distance) P-C4' energy: -98.949
flat angles C4'-P-C4' energy: -113.733
flat angles P-C4'-P energy: -78.565
tors. eta vs tors. theta energy: -143.400
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: 4, replica: 2
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -1440.598112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.598112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.223772 (E_RNA)
where:
Base-Base interactions energy: -955.249
where: short stacking energy: -428.123
Base-Backbone interact. energy: -1.602
local terms energy: -487.372856
where:
bonds (distance) C4'-P energy: -105.344
bonds (distance) P-C4' energy: -91.741
flat angles C4'-P-C4' energy: -96.545
flat angles P-C4'-P energy: -61.588
tors. eta vs tors. theta energy: -132.155
Dist. restrs. and SS energy: 3.626 (S_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: -1374.396413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.396413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.106976 (E_RNA)
where:
Base-Base interactions energy: -904.253
where: short stacking energy: -370.780
Base-Backbone interact. energy: -2.058
local terms energy: -468.796015
where:
bonds (distance) C4'-P energy: -83.883
bonds (distance) P-C4' energy: -94.251
flat angles C4'-P-C4' energy: -96.925
flat angles P-C4'-P energy: -79.588
tors. eta vs tors. theta energy: -114.149
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: 6, replica: 8
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -1311.589034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.589034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.680788 (E_RNA)
where:
Base-Base interactions energy: -886.672
where: short stacking energy: -386.766
Base-Backbone interact. energy: -1.342
local terms energy: -424.667079
where:
bonds (distance) C4'-P energy: -73.928
bonds (distance) P-C4' energy: -83.672
flat angles C4'-P-C4' energy: -99.212
flat angles P-C4'-P energy: -60.935
tors. eta vs tors. theta energy: -106.920
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -1250.096747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.096747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.326299 (E_RNA)
where:
Base-Base interactions energy: -826.744
where: short stacking energy: -368.122
Base-Backbone interact. energy: -0.809
local terms energy: -425.773275
where:
bonds (distance) C4'-P energy: -75.504
bonds (distance) P-C4' energy: -94.522
flat angles C4'-P-C4' energy: -98.417
flat angles P-C4'-P energy: -55.035
tors. eta vs tors. theta energy: -102.295
Dist. restrs. and SS energy: 3.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -1160.037945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.037945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.999801 (E_RNA)
where:
Base-Base interactions energy: -799.481
where: short stacking energy: -352.491
Base-Backbone interact. energy: 0.920
local terms energy: -362.439083
where:
bonds (distance) C4'-P energy: -53.351
bonds (distance) P-C4' energy: -68.723
flat angles C4'-P-C4' energy: -99.820
flat angles P-C4'-P energy: -41.751
tors. eta vs tors. theta energy: -98.794
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: 9, replica: 4
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -1102.393497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.393497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.363624 (E_RNA)
where:
Base-Base interactions energy: -732.943
where: short stacking energy: -309.715
Base-Backbone interact. energy: -4.208
local terms energy: -366.212310
where:
bonds (distance) C4'-P energy: -81.112
bonds (distance) P-C4' energy: -72.879
flat angles C4'-P-C4' energy: -85.487
flat angles P-C4'-P energy: -41.200
tors. eta vs tors. theta energy: -85.533
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: 215
Temperature: 1.350000
Total energy: -1017.794964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.794964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.226915 (E_RNA)
where:
Base-Base interactions energy: -647.154
where: short stacking energy: -275.784
Base-Backbone interact. energy: 0.180
local terms energy: -372.253205
where:
bonds (distance) C4'-P energy: -69.155
bonds (distance) P-C4' energy: -88.028
flat angles C4'-P-C4' energy: -79.189
flat angles P-C4'-P energy: -61.426
tors. eta vs tors. theta energy: -74.455
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: 1
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1770.659965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1770.659965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1772.300291 (E_RNA)
where:
Base-Base interactions energy: -1235.989
where: short stacking energy: -516.710
Base-Backbone interact. energy: -0.434
local terms energy: -535.877299
where:
bonds (distance) C4'-P energy: -99.472
bonds (distance) P-C4' energy: -89.961
flat angles C4'-P-C4' energy: -110.552
flat angles P-C4'-P energy: -67.982
tors. eta vs tors. theta energy: -167.909
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: 7
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -1695.682807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.682807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1696.582140 (E_RNA)
where:
Base-Base interactions energy: -1162.823
where: short stacking energy: -533.780
Base-Backbone interact. energy: 0.780
local terms energy: -534.539654
where:
bonds (distance) C4'-P energy: -89.690
bonds (distance) P-C4' energy: -96.816
flat angles C4'-P-C4' energy: -105.977
flat angles P-C4'-P energy: -79.297
tors. eta vs tors. theta energy: -162.760
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: 10
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -1575.712971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.712971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1577.459199 (E_RNA)
where:
Base-Base interactions energy: -1077.634
where: short stacking energy: -466.414
Base-Backbone interact. energy: -2.044
local terms energy: -497.781788
where:
bonds (distance) C4'-P energy: -98.558
bonds (distance) P-C4' energy: -98.194
flat angles C4'-P-C4' energy: -91.739
flat angles P-C4'-P energy: -62.323
tors. eta vs tors. theta energy: -146.968
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: 4, replica: 2
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -1430.112692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.112692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.164465 (E_RNA)
where:
Base-Base interactions energy: -965.403
where: short stacking energy: -431.245
Base-Backbone interact. energy: 2.976
local terms energy: -468.737261
where:
bonds (distance) C4'-P energy: -99.538
bonds (distance) P-C4' energy: -86.891
flat angles C4'-P-C4' energy: -92.766
flat angles P-C4'-P energy: -66.958
tors. eta vs tors. theta energy: -122.584
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: 5, replica: 3
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -1326.973120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.973120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.731625 (E_RNA)
where:
Base-Base interactions energy: -877.099
where: short stacking energy: -377.655
Base-Backbone interact. energy: -2.789
local terms energy: -447.843071
where:
bonds (distance) C4'-P energy: -84.879
bonds (distance) P-C4' energy: -95.426
flat angles C4'-P-C4' energy: -94.627
flat angles P-C4'-P energy: -62.511
tors. eta vs tors. theta energy: -110.400
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: 6, replica: 8
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -1293.937028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.937028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.281750 (E_RNA)
where:
Base-Base interactions energy: -871.068
where: short stacking energy: -371.822
Base-Backbone interact. energy: -1.331
local terms energy: -422.883167
where:
bonds (distance) C4'-P energy: -74.183
bonds (distance) P-C4' energy: -92.516
flat angles C4'-P-C4' energy: -86.291
flat angles P-C4'-P energy: -61.306
tors. eta vs tors. theta energy: -108.588
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: 7, replica: 5
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -1228.441467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.441467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.683949 (E_RNA)
where:
Base-Base interactions energy: -826.923
where: short stacking energy: -348.833
Base-Backbone interact. energy: -0.392
local terms energy: -402.369856
where:
bonds (distance) C4'-P energy: -79.582
bonds (distance) P-C4' energy: -70.659
flat angles C4'-P-C4' energy: -97.697
flat angles P-C4'-P energy: -59.745
tors. eta vs tors. theta energy: -94.687
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: 8, replica: 9
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -1137.198416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.198416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.673529 (E_RNA)
where:
Base-Base interactions energy: -751.854
where: short stacking energy: -336.338
Base-Backbone interact. energy: 0.543
local terms energy: -387.362507
where:
bonds (distance) C4'-P energy: -70.400
bonds (distance) P-C4' energy: -85.616
flat angles C4'-P-C4' energy: -85.896
flat angles P-C4'-P energy: -61.002
tors. eta vs tors. theta energy: -84.447
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -1091.897336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.897336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.515729 (E_RNA)
where:
Base-Base interactions energy: -715.514
where: short stacking energy: -296.185
Base-Backbone interact. energy: 1.672
local terms energy: -379.673384
where:
bonds (distance) C4'-P energy: -85.557
bonds (distance) P-C4' energy: -83.889
flat angles C4'-P-C4' energy: -89.434
flat angles P-C4'-P energy: -45.054
tors. eta vs tors. theta energy: -75.739
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -1058.391671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.391671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.566912 (E_RNA)
where:
Base-Base interactions energy: -717.349
where: short stacking energy: -302.649
Base-Backbone interact. energy: 0.740
local terms energy: -342.957482
where:
bonds (distance) C4'-P energy: -79.382
bonds (distance) P-C4' energy: -71.013
flat angles C4'-P-C4' energy: -80.228
flat angles P-C4'-P energy: -46.800
tors. eta vs tors. theta energy: -65.535
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -1747.118343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.118343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.710815 (E_RNA)
where:
Base-Base interactions energy: -1211.104
where: short stacking energy: -521.913
Base-Backbone interact. energy: -0.279
local terms energy: -536.328345
where:
bonds (distance) C4'-P energy: -93.362
bonds (distance) P-C4' energy: -86.178
flat angles C4'-P-C4' energy: -116.692
flat angles P-C4'-P energy: -77.880
tors. eta vs tors. theta energy: -162.216
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: 2, replica: 7
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -1695.622217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.622217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1696.863022 (E_RNA)
where:
Base-Base interactions energy: -1126.581
where: short stacking energy: -523.315
Base-Backbone interact. energy: -4.140
local terms energy: -566.141578
where:
bonds (distance) C4'-P energy: -101.886
bonds (distance) P-C4' energy: -104.812
flat angles C4'-P-C4' energy: -111.798
flat angles P-C4'-P energy: -80.714
tors. eta vs tors. theta energy: -166.932
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: 3, replica: 10
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -1585.125134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.125134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.127778 (E_RNA)
where:
Base-Base interactions energy: -1078.121
where: short stacking energy: -455.968
Base-Backbone interact. energy: -1.006
local terms energy: -507.000805
where:
bonds (distance) C4'-P energy: -92.705
bonds (distance) P-C4' energy: -82.538
flat angles C4'-P-C4' energy: -108.072
flat angles P-C4'-P energy: -81.225
tors. eta vs tors. theta energy: -142.460
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: 217
Temperature: 1.050000
Total energy: -1436.406296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1436.406296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1437.096531 (E_RNA)
where:
Base-Base interactions energy: -979.705
where: short stacking energy: -428.731
Base-Backbone interact. energy: 0.378
local terms energy: -457.769242
where:
bonds (distance) C4'-P energy: -85.260
bonds (distance) P-C4' energy: -85.995
flat angles C4'-P-C4' energy: -103.082
flat angles P-C4'-P energy: -59.510
tors. eta vs tors. theta energy: -123.922
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -1316.991044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.991044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.971956 (E_RNA)
where:
Base-Base interactions energy: -881.743
where: short stacking energy: -399.924
Base-Backbone interact. energy: -0.967
local terms energy: -435.261804
where:
bonds (distance) C4'-P energy: -77.571
bonds (distance) P-C4' energy: -85.634
flat angles C4'-P-C4' energy: -96.890
flat angles P-C4'-P energy: -69.851
tors. eta vs tors. theta energy: -105.315
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -1274.811068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.811068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.618843 (E_RNA)
where:
Base-Base interactions energy: -840.519
where: short stacking energy: -347.388
Base-Backbone interact. energy: 1.777
local terms energy: -436.876995
where:
bonds (distance) C4'-P energy: -90.014
bonds (distance) P-C4' energy: -95.017
flat angles C4'-P-C4' energy: -98.161
flat angles P-C4'-P energy: -62.513
tors. eta vs tors. theta energy: -91.172
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -1255.140870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.140870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.309907 (E_RNA)
where:
Base-Base interactions energy: -817.993
where: short stacking energy: -349.812
Base-Backbone interact. energy: -2.042
local terms energy: -436.275425
where:
bonds (distance) C4'-P energy: -75.877
bonds (distance) P-C4' energy: -94.840
flat angles C4'-P-C4' energy: -96.767
flat angles P-C4'-P energy: -68.243
tors. eta vs tors. theta energy: -100.549
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: 8, replica: 4
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -1138.333700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.333700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.044067 (E_RNA)
where:
Base-Base interactions energy: -757.118
where: short stacking energy: -314.327
Base-Backbone interact. energy: 0.838
local terms energy: -382.763688
where:
bonds (distance) C4'-P energy: -77.860
bonds (distance) P-C4' energy: -76.902
flat angles C4'-P-C4' energy: -93.978
flat angles P-C4'-P energy: -55.510
tors. eta vs tors. theta energy: -78.515
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: 9, replica: 9
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -1085.696949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.696949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.201029 (E_RNA)
where:
Base-Base interactions energy: -716.118
where: short stacking energy: -296.256
Base-Backbone interact. energy: 0.367
local terms energy: -371.450463
where:
bonds (distance) C4'-P energy: -81.119
bonds (distance) P-C4' energy: -78.474
flat angles C4'-P-C4' energy: -89.367
flat angles P-C4'-P energy: -52.251
tors. eta vs tors. theta energy: -70.239
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: 10, replica: 6
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -1010.909995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.909995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.596227 (E_RNA)
where:
Base-Base interactions energy: -675.081
where: short stacking energy: -277.700
Base-Backbone interact. energy: -1.926
local terms energy: -334.589143
where:
bonds (distance) C4'-P energy: -75.700
bonds (distance) P-C4' energy: -61.011
flat angles C4'-P-C4' energy: -81.610
flat angles P-C4'-P energy: -49.684
tors. eta vs tors. theta energy: -66.585
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: 1, replica: 1
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -1721.955456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1721.955456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1722.967127 (E_RNA)
where:
Base-Base interactions energy: -1176.272
where: short stacking energy: -502.441
Base-Backbone interact. energy: -2.102
local terms energy: -544.592893
where:
bonds (distance) C4'-P energy: -99.352
bonds (distance) P-C4' energy: -100.239
flat angles C4'-P-C4' energy: -114.734
flat angles P-C4'-P energy: -75.357
tors. eta vs tors. theta energy: -154.911
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: 7
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -1683.022541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.022541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.435881 (E_RNA)
where:
Base-Base interactions energy: -1137.497
where: short stacking energy: -500.558
Base-Backbone interact. energy: 0.117
local terms energy: -546.056342
where:
bonds (distance) C4'-P energy: -97.414
bonds (distance) P-C4' energy: -96.920
flat angles C4'-P-C4' energy: -111.531
flat angles P-C4'-P energy: -81.668
tors. eta vs tors. theta energy: -158.524
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: 218
Temperature: 1.000000
Total energy: -1601.066233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.066233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.853904 (E_RNA)
where:
Base-Base interactions energy: -1112.562
where: short stacking energy: -484.847
Base-Backbone interact. energy: 0.219
local terms energy: -489.511682
where:
bonds (distance) C4'-P energy: -82.594
bonds (distance) P-C4' energy: -83.127
flat angles C4'-P-C4' energy: -109.661
flat angles P-C4'-P energy: -65.394
tors. eta vs tors. theta energy: -148.737
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: 4, replica: 2
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -1458.102661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.102661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.315955 (E_RNA)
where:
Base-Base interactions energy: -980.314
where: short stacking energy: -430.182
Base-Backbone interact. energy: -3.722
local terms energy: -475.279921
where:
bonds (distance) C4'-P energy: -78.860
bonds (distance) P-C4' energy: -89.348
flat angles C4'-P-C4' energy: -100.792
flat angles P-C4'-P energy: -71.121
tors. eta vs tors. theta energy: -135.159
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: 5, replica: 3
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -1333.954303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.954303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.948144 (E_RNA)
where:
Base-Base interactions energy: -881.845
where: short stacking energy: -371.415
Base-Backbone interact. energy: -1.437
local terms energy: -452.666766
where:
bonds (distance) C4'-P energy: -80.954
bonds (distance) P-C4' energy: -97.394
flat angles C4'-P-C4' energy: -98.616
flat angles P-C4'-P energy: -59.859
tors. eta vs tors. theta energy: -115.843
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: 6, replica: 8
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -1304.431006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.431006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.803948 (E_RNA)
where:
Base-Base interactions energy: -863.377
where: short stacking energy: -391.199
Base-Backbone interact. energy: -0.546
local terms energy: -441.880984
where:
bonds (distance) C4'-P energy: -71.549
bonds (distance) P-C4' energy: -86.807
flat angles C4'-P-C4' energy: -98.122
flat angles P-C4'-P energy: -68.137
tors. eta vs tors. theta energy: -117.266
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: 5
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -1260.879933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.879933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.629077 (E_RNA)
where:
Base-Base interactions energy: -853.016
where: short stacking energy: -352.887
Base-Backbone interact. energy: -1.777
local terms energy: -406.835827
where:
bonds (distance) C4'-P energy: -74.340
bonds (distance) P-C4' energy: -86.511
flat angles C4'-P-C4' energy: -89.586
flat angles P-C4'-P energy: -65.571
tors. eta vs tors. theta energy: -90.828
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -1142.498779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.498779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.270865 (E_RNA)
where:
Base-Base interactions energy: -769.431
where: short stacking energy: -320.262
Base-Backbone interact. energy: -1.337
local terms energy: -372.502625
where:
bonds (distance) C4'-P energy: -86.039
bonds (distance) P-C4' energy: -70.505
flat angles C4'-P-C4' energy: -85.130
flat angles P-C4'-P energy: -49.060
tors. eta vs tors. theta energy: -81.768
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: 9, replica: 9
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -1086.545034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.545034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.774691 (E_RNA)
where:
Base-Base interactions energy: -718.969
where: short stacking energy: -301.579
Base-Backbone interact. energy: -0.536
local terms energy: -368.270519
where:
bonds (distance) C4'-P energy: -81.599
bonds (distance) P-C4' energy: -87.177
flat angles C4'-P-C4' energy: -78.187
flat angles P-C4'-P energy: -37.794
tors. eta vs tors. theta energy: -83.514
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: 10, replica: 6
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -995.747424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.747424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.848300 (E_RNA)
where:
Base-Base interactions energy: -656.105
where: short stacking energy: -291.841
Base-Backbone interact. energy: 4.215
local terms energy: -344.958722
where:
bonds (distance) C4'-P energy: -69.988
bonds (distance) P-C4' energy: -68.404
flat angles C4'-P-C4' energy: -83.324
flat angles P-C4'-P energy: -55.571
tors. eta vs tors. theta energy: -67.671
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1723.684603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1723.684603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1725.859514 (E_RNA)
where:
Base-Base interactions energy: -1170.409
where: short stacking energy: -511.525
Base-Backbone interact. energy: -1.781
local terms energy: -553.669835
where:
bonds (distance) C4'-P energy: -91.323
bonds (distance) P-C4' energy: -105.746
flat angles C4'-P-C4' energy: -111.170
flat angles P-C4'-P energy: -80.461
tors. eta vs tors. theta energy: -164.971
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: 2, replica: 7
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -1685.456988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.456988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.054252 (E_RNA)
where:
Base-Base interactions energy: -1162.314
where: short stacking energy: -510.295
Base-Backbone interact. energy: 0.495
local terms energy: -524.235549
where:
bonds (distance) C4'-P energy: -91.824
bonds (distance) P-C4' energy: -98.473
flat angles C4'-P-C4' energy: -104.706
flat angles P-C4'-P energy: -74.934
tors. eta vs tors. theta energy: -154.299
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -1588.635289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.635289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1590.982127 (E_RNA)
where:
Base-Base interactions energy: -1087.736
where: short stacking energy: -481.265
Base-Backbone interact. energy: -0.943
local terms energy: -502.303992
where:
bonds (distance) C4'-P energy: -92.060
bonds (distance) P-C4' energy: -89.624
flat angles C4'-P-C4' energy: -107.004
flat angles P-C4'-P energy: -63.945
tors. eta vs tors. theta energy: -149.670
Dist. restrs. and SS energy: 2.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -1466.480099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.480099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.894384 (E_RNA)
where:
Base-Base interactions energy: -967.814
where: short stacking energy: -414.808
Base-Backbone interact. energy: -0.470
local terms energy: -499.609831
where:
bonds (distance) C4'-P energy: -88.821
bonds (distance) P-C4' energy: -96.753
flat angles C4'-P-C4' energy: -111.274
flat angles P-C4'-P energy: -65.112
tors. eta vs tors. theta energy: -137.650
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: 3
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -1292.972093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.972093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.648134 (E_RNA)
where:
Base-Base interactions energy: -868.225
where: short stacking energy: -382.321
Base-Backbone interact. energy: -0.490
local terms energy: -424.932522
where:
bonds (distance) C4'-P energy: -81.834
bonds (distance) P-C4' energy: -86.404
flat angles C4'-P-C4' energy: -89.824
flat angles P-C4'-P energy: -60.027
tors. eta vs tors. theta energy: -106.844
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: 219
Temperature: 1.150000
Total energy: -1300.437751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.437751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.530007 (E_RNA)
where:
Base-Base interactions energy: -843.053
where: short stacking energy: -386.799
Base-Backbone interact. energy: -1.559
local terms energy: -456.917964
where:
bonds (distance) C4'-P energy: -89.776
bonds (distance) P-C4' energy: -85.003
flat angles C4'-P-C4' energy: -105.218
flat angles P-C4'-P energy: -69.208
tors. eta vs tors. theta energy: -107.714
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -1288.473748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.473748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.341183 (E_RNA)
where:
Base-Base interactions energy: -860.029
where: short stacking energy: -355.860
Base-Backbone interact. energy: -3.739
local terms energy: -425.573564
where:
bonds (distance) C4'-P energy: -81.131
bonds (distance) P-C4' energy: -91.221
flat angles C4'-P-C4' energy: -86.891
flat angles P-C4'-P energy: -54.922
tors. eta vs tors. theta energy: -111.408
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: 8, replica: 4
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -1125.988484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.988484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.874631 (E_RNA)
where:
Base-Base interactions energy: -741.390
where: short stacking energy: -316.444
Base-Backbone interact. energy: -2.471
local terms energy: -383.013519
where:
bonds (distance) C4'-P energy: -67.130
bonds (distance) P-C4' energy: -96.101
flat angles C4'-P-C4' energy: -94.697
flat angles P-C4'-P energy: -42.838
tors. eta vs tors. theta energy: -82.248
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: 9, replica: 9
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -1101.545722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.545722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.648874 (E_RNA)
where:
Base-Base interactions energy: -710.509
where: short stacking energy: -299.105
Base-Backbone interact. energy: 0.179
local terms energy: -394.319348
where:
bonds (distance) C4'-P energy: -86.738
bonds (distance) P-C4' energy: -71.825
flat angles C4'-P-C4' energy: -96.079
flat angles P-C4'-P energy: -63.809
tors. eta vs tors. theta energy: -75.868
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: 10, replica: 6
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -984.474928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.474928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.425622 (E_RNA)
where:
Base-Base interactions energy: -648.990
where: short stacking energy: -270.322
Base-Backbone interact. energy: -1.269
local terms energy: -337.166739
where:
bonds (distance) C4'-P energy: -65.204
bonds (distance) P-C4' energy: -75.653
flat angles C4'-P-C4' energy: -77.626
flat angles P-C4'-P energy: -56.635
tors. eta vs tors. theta energy: -62.048
Dist. restrs. and SS energy: 2.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -1725.355043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1725.355043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1726.333286 (E_RNA)
where:
Base-Base interactions energy: -1200.057
where: short stacking energy: -525.087
Base-Backbone interact. energy: -2.984
local terms energy: -523.292557
where:
bonds (distance) C4'-P energy: -79.143
bonds (distance) P-C4' energy: -86.193
flat angles C4'-P-C4' energy: -116.815
flat angles P-C4'-P energy: -75.877
tors. eta vs tors. theta energy: -165.263
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: 1
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -1685.241322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.241322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.814814 (E_RNA)
where:
Base-Base interactions energy: -1165.072
where: short stacking energy: -491.080
Base-Backbone interact. energy: -0.723
local terms energy: -521.019526
where:
bonds (distance) C4'-P energy: -88.447
bonds (distance) P-C4' energy: -94.625
flat angles C4'-P-C4' energy: -108.377
flat angles P-C4'-P energy: -71.974
tors. eta vs tors. theta energy: -157.596
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: 3, replica: 10
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -1562.779465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.779465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.261117 (E_RNA)
where:
Base-Base interactions energy: -1053.036
where: short stacking energy: -464.055
Base-Backbone interact. energy: -2.193
local terms energy: -509.031540
where:
bonds (distance) C4'-P energy: -96.075
bonds (distance) P-C4' energy: -91.000
flat angles C4'-P-C4' energy: -111.259
flat angles P-C4'-P energy: -64.084
tors. eta vs tors. theta energy: -146.613
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: 4, replica: 2
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -1456.286939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1456.286939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1457.902600 (E_RNA)
where:
Base-Base interactions energy: -984.156
where: short stacking energy: -421.416
Base-Backbone interact. energy: 1.006
local terms energy: -474.752682
where:
bonds (distance) C4'-P energy: -87.724
bonds (distance) P-C4' energy: -88.366
flat angles C4'-P-C4' energy: -107.733
flat angles P-C4'-P energy: -62.839
tors. eta vs tors. theta energy: -128.091
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: 5, replica: 5
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -1318.338929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.338929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.951023 (E_RNA)
where:
Base-Base interactions energy: -876.074
where: short stacking energy: -380.389
Base-Backbone interact. energy: -2.167
local terms energy: -440.709497
where:
bonds (distance) C4'-P energy: -87.890
bonds (distance) P-C4' energy: -76.549
flat angles C4'-P-C4' energy: -104.428
flat angles P-C4'-P energy: -69.386
tors. eta vs tors. theta energy: -102.456
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -1280.425175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.425175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.126752 (E_RNA)
where:
Base-Base interactions energy: -857.374
where: short stacking energy: -364.500
Base-Backbone interact. energy: -2.127
local terms energy: -422.626194
where:
bonds (distance) C4'-P energy: -84.772
bonds (distance) P-C4' energy: -96.578
flat angles C4'-P-C4' energy: -95.665
flat angles P-C4'-P energy: -55.653
tors. eta vs tors. theta energy: -89.958
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: 7, replica: 8
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -1271.855615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.855615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.902456 (E_RNA)
where:
Base-Base interactions energy: -856.887
where: short stacking energy: -357.554
Base-Backbone interact. energy: -0.435
local terms energy: -415.579628
where:
bonds (distance) C4'-P energy: -81.960
bonds (distance) P-C4' energy: -83.119
flat angles C4'-P-C4' energy: -97.304
flat angles P-C4'-P energy: -54.453
tors. eta vs tors. theta energy: -98.743
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: 8, replica: 4
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -1117.062467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.062467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.184286 (E_RNA)
where:
Base-Base interactions energy: -748.326
where: short stacking energy: -316.495
Base-Backbone interact. energy: -0.476
local terms energy: -369.382455
where:
bonds (distance) C4'-P energy: -69.123
bonds (distance) P-C4' energy: -86.691
flat angles C4'-P-C4' energy: -92.262
flat angles P-C4'-P energy: -51.301
tors. eta vs tors. theta energy: -70.006
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: 9, replica: 9
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -1088.368373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.368373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.083527 (E_RNA)
where:
Base-Base interactions energy: -700.372
where: short stacking energy: -287.921
Base-Backbone interact. energy: 3.541
local terms energy: -393.252266
where:
bonds (distance) C4'-P energy: -83.593
bonds (distance) P-C4' energy: -87.683
flat angles C4'-P-C4' energy: -81.102
flat angles P-C4'-P energy: -66.298
tors. eta vs tors. theta energy: -74.576
Dist. restrs. and SS energy: 1.715 (S_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: 220
Temperature: 1.350000
Total energy: -997.203314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.203314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.079532 (E_RNA)
where:
Base-Base interactions energy: -669.816
where: short stacking energy: -274.745
Base-Backbone interact. energy: 1.835
local terms energy: -331.098532
where:
bonds (distance) C4'-P energy: -60.640
bonds (distance) P-C4' energy: -96.707
flat angles C4'-P-C4' energy: -70.826
flat angles P-C4'-P energy: -35.464
tors. eta vs tors. theta energy: -67.462
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: 1, replica: 7
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -1691.225038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.225038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.461500 (E_RNA)
where:
Base-Base interactions energy: -1143.788
where: short stacking energy: -533.302
Base-Backbone interact. energy: -0.135
local terms energy: -547.538269
where:
bonds (distance) C4'-P energy: -90.604
bonds (distance) P-C4' energy: -88.717
flat angles C4'-P-C4' energy: -110.423
flat angles P-C4'-P energy: -85.136
tors. eta vs tors. theta energy: -172.658
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -1708.050512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1708.050512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.943447 (E_RNA)
where:
Base-Base interactions energy: -1172.638
where: short stacking energy: -507.768
Base-Backbone interact. energy: -0.809
local terms energy: -535.496143
where:
bonds (distance) C4'-P energy: -94.588
bonds (distance) P-C4' energy: -83.598
flat angles C4'-P-C4' energy: -120.437
flat angles P-C4'-P energy: -82.412
tors. eta vs tors. theta energy: -154.460
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: 3, replica: 10
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -1555.370845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.370845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1555.964633 (E_RNA)
where:
Base-Base interactions energy: -1051.622
where: short stacking energy: -455.397
Base-Backbone interact. energy: -0.037
local terms energy: -504.306216
where:
bonds (distance) C4'-P energy: -87.193
bonds (distance) P-C4' energy: -95.091
flat angles C4'-P-C4' energy: -110.318
flat angles P-C4'-P energy: -68.846
tors. eta vs tors. theta energy: -142.858
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: 4, replica: 2
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -1449.474924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1449.474924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.354151 (E_RNA)
where:
Base-Base interactions energy: -981.215
where: short stacking energy: -434.201
Base-Backbone interact. energy: -0.961
local terms energy: -468.177801
where:
bonds (distance) C4'-P energy: -88.625
bonds (distance) P-C4' energy: -99.051
flat angles C4'-P-C4' energy: -92.253
flat angles P-C4'-P energy: -53.886
tors. eta vs tors. theta energy: -134.363
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: 5, replica: 5
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -1296.468014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.468014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.268073 (E_RNA)
where:
Base-Base interactions energy: -850.877
where: short stacking energy: -375.100
Base-Backbone interact. energy: -1.015
local terms energy: -446.375788
where:
bonds (distance) C4'-P energy: -103.082
bonds (distance) P-C4' energy: -89.635
flat angles C4'-P-C4' energy: -97.764
flat angles P-C4'-P energy: -58.210
tors. eta vs tors. theta energy: -97.685
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: 6, replica: 3
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -1288.019122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.019122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.075598 (E_RNA)
where:
Base-Base interactions energy: -851.376
where: short stacking energy: -368.749
Base-Backbone interact. energy: -1.497
local terms energy: -437.202318
where:
bonds (distance) C4'-P energy: -72.208
bonds (distance) P-C4' energy: -99.563
flat angles C4'-P-C4' energy: -98.816
flat angles P-C4'-P energy: -63.741
tors. eta vs tors. theta energy: -102.874
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: 7, replica: 8
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -1277.680602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.680602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.065299 (E_RNA)
where:
Base-Base interactions energy: -868.506
where: short stacking energy: -382.499
Base-Backbone interact. energy: -1.423
local terms energy: -409.137091
where:
bonds (distance) C4'-P energy: -83.729
bonds (distance) P-C4' energy: -81.861
flat angles C4'-P-C4' energy: -85.354
flat angles P-C4'-P energy: -48.390
tors. eta vs tors. theta energy: -109.803
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -1148.535992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.535992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.700344 (E_RNA)
where:
Base-Base interactions energy: -765.843
where: short stacking energy: -349.699
Base-Backbone interact. energy: -1.960
local terms energy: -382.897705
where:
bonds (distance) C4'-P energy: -79.554
bonds (distance) P-C4' energy: -74.849
flat angles C4'-P-C4' energy: -88.057
flat angles P-C4'-P energy: -58.354
tors. eta vs tors. theta energy: -82.084
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: 9, replica: 4
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -1082.775649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.775649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.957031 (E_RNA)
where:
Base-Base interactions energy: -735.770
where: short stacking energy: -322.398
Base-Backbone interact. energy: -2.516
local terms energy: -346.671767
where:
bonds (distance) C4'-P energy: -59.510
bonds (distance) P-C4' energy: -78.050
flat angles C4'-P-C4' energy: -75.512
flat angles P-C4'-P energy: -48.386
tors. eta vs tors. theta energy: -85.213
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: 10, replica: 6
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -1025.049932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.049932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.392330 (E_RNA)
where:
Base-Base interactions energy: -683.618
where: short stacking energy: -275.356
Base-Backbone interact. energy: 2.021
local terms energy: -344.795845
where:
bonds (distance) C4'-P energy: -81.342
bonds (distance) P-C4' energy: -87.697
flat angles C4'-P-C4' energy: -69.899
flat angles P-C4'-P energy: -51.533
tors. eta vs tors. theta energy: -54.325
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: 1, replica: 1
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -1745.257964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1745.257964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1746.865380 (E_RNA)
where:
Base-Base interactions energy: -1200.588
where: short stacking energy: -510.705
Base-Backbone interact. energy: -1.754
local terms energy: -544.523834
where:
bonds (distance) C4'-P energy: -95.377
bonds (distance) P-C4' energy: -97.858
flat angles C4'-P-C4' energy: -114.532
flat angles P-C4'-P energy: -80.046
tors. eta vs tors. theta energy: -156.711
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: 2, replica: 7
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -1672.845212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.845212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.288733 (E_RNA)
where:
Base-Base interactions energy: -1140.511
where: short stacking energy: -525.986
Base-Backbone interact. energy: -1.084
local terms energy: -532.693878
where:
bonds (distance) C4'-P energy: -97.509
bonds (distance) P-C4' energy: -91.393
flat angles C4'-P-C4' energy: -110.957
flat angles P-C4'-P energy: -67.535
tors. eta vs tors. theta energy: -165.299
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: 3, replica: 10
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -1619.366901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1619.366901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.494807 (E_RNA)
where:
Base-Base interactions energy: -1109.546
where: short stacking energy: -458.573
Base-Backbone interact. energy: -2.887
local terms energy: -509.061895
where:
bonds (distance) C4'-P energy: -99.216
bonds (distance) P-C4' energy: -94.810
flat angles C4'-P-C4' energy: -114.707
flat angles P-C4'-P energy: -60.651
tors. eta vs tors. theta energy: -139.678
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: 2
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -1428.794318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.794318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.620734 (E_RNA)
where:
Base-Base interactions energy: -962.020
where: short stacking energy: -418.060
Base-Backbone interact. energy: -1.400
local terms energy: -466.200472
where:
bonds (distance) C4'-P energy: -82.972
bonds (distance) P-C4' energy: -84.608
flat angles C4'-P-C4' energy: -109.596
flat angles P-C4'-P energy: -63.316
tors. eta vs tors. theta energy: -125.708
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: 3
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -1307.179939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.179939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.956985 (E_RNA)
where:
Base-Base interactions energy: -861.121
where: short stacking energy: -354.215
Base-Backbone interact. energy: -1.949
local terms energy: -444.887113
where:
bonds (distance) C4'-P energy: -86.190
bonds (distance) P-C4' energy: -86.941
flat angles C4'-P-C4' energy: -96.289
flat angles P-C4'-P energy: -69.896
tors. eta vs tors. theta energy: -105.571
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: 6, replica: 5
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -1270.847000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.847000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.447253 (E_RNA)
where:
Base-Base interactions energy: -850.258
where: short stacking energy: -375.523
Base-Backbone interact. energy: 1.112
local terms energy: -422.301854
where:
bonds (distance) C4'-P energy: -79.091
bonds (distance) P-C4' energy: -80.513
flat angles C4'-P-C4' energy: -92.222
flat angles P-C4'-P energy: -64.603
tors. eta vs tors. theta energy: -105.874
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -1320.396795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.396795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.683555 (E_RNA)
where:
Base-Base interactions energy: -895.084
where: short stacking energy: -382.071
Base-Backbone interact. energy: -1.647
local terms energy: -424.951922
where:
bonds (distance) C4'-P energy: -98.684
bonds (distance) P-C4' energy: -72.907
flat angles C4'-P-C4' energy: -76.825
flat angles P-C4'-P energy: -58.359
tors. eta vs tors. theta energy: -118.176
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: 8, replica: 9
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -1112.619158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.619158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.303486 (E_RNA)
where:
Base-Base interactions energy: -720.448
where: short stacking energy: -315.569
Base-Backbone interact. energy: -1.158
local terms energy: -393.697653
where:
bonds (distance) C4'-P energy: -74.427
bonds (distance) P-C4' energy: -88.537
flat angles C4'-P-C4' energy: -85.060
flat angles P-C4'-P energy: -56.928
tors. eta vs tors. theta energy: -88.745
Dist. restrs. and SS energy: 2.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -1106.452432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.452432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.262781 (E_RNA)
where:
Base-Base interactions energy: -747.691
where: short stacking energy: -310.504
Base-Backbone interact. energy: 0.040
local terms energy: -359.611909
where:
bonds (distance) C4'-P energy: -92.997
bonds (distance) P-C4' energy: -62.323
flat angles C4'-P-C4' energy: -75.588
flat angles P-C4'-P energy: -48.750
tors. eta vs tors. theta energy: -79.954
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: 10, replica: 6
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -1071.490350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.490350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.454883 (E_RNA)
where:
Base-Base interactions energy: -724.136
where: short stacking energy: -282.267
Base-Backbone interact. energy: 0.382
local terms energy: -348.701340
where:
bonds (distance) C4'-P energy: -70.312
bonds (distance) P-C4' energy: -71.928
flat angles C4'-P-C4' energy: -82.629
flat angles P-C4'-P energy: -60.818
tors. eta vs tors. theta energy: -63.015
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: 1, replica: 1
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1744.831345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1744.831345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1745.604936 (E_RNA)
where:
Base-Base interactions energy: -1226.511
where: short stacking energy: -517.912
Base-Backbone interact. energy: 0.430
local terms energy: -519.523993
where:
bonds (distance) C4'-P energy: -93.659
bonds (distance) P-C4' energy: -91.743
flat angles C4'-P-C4' energy: -105.064
flat angles P-C4'-P energy: -67.187
tors. eta vs tors. theta energy: -161.871
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: 10
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -1609.946446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.946446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.751407 (E_RNA)
where:
Base-Base interactions energy: -1088.301
where: short stacking energy: -468.171
Base-Backbone interact. energy: -0.619
local terms energy: -521.831022
where:
bonds (distance) C4'-P energy: -93.637
bonds (distance) P-C4' energy: -89.951
flat angles C4'-P-C4' energy: -111.918
flat angles P-C4'-P energy: -75.600
tors. eta vs tors. theta energy: -150.725
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: 7
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -1647.885390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.885390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.422076 (E_RNA)
where:
Base-Base interactions energy: -1130.480
where: short stacking energy: -491.177
Base-Backbone interact. energy: -1.368
local terms energy: -516.574341
where:
bonds (distance) C4'-P energy: -89.134
bonds (distance) P-C4' energy: -90.952
flat angles C4'-P-C4' energy: -109.641
flat angles P-C4'-P energy: -72.950
tors. eta vs tors. theta energy: -153.898
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -1442.876412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.876412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.351964 (E_RNA)
where:
Base-Base interactions energy: -948.993
where: short stacking energy: -416.923
Base-Backbone interact. energy: -1.176
local terms energy: -493.182534
where:
bonds (distance) C4'-P energy: -92.461
bonds (distance) P-C4' energy: -105.190
flat angles C4'-P-C4' energy: -106.858
flat angles P-C4'-P energy: -60.039
tors. eta vs tors. theta energy: -128.635
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: 5, replica: 3
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -1292.686008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.686008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.282886 (E_RNA)
where:
Base-Base interactions energy: -844.812
where: short stacking energy: -364.661
Base-Backbone interact. energy: -0.850
local terms energy: -447.621479
where:
bonds (distance) C4'-P energy: -96.765
bonds (distance) P-C4' energy: -95.282
flat angles C4'-P-C4' energy: -101.969
flat angles P-C4'-P energy: -52.186
tors. eta vs tors. theta energy: -101.420
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -1301.670531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.670531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.404937 (E_RNA)
where:
Base-Base interactions energy: -850.916
where: short stacking energy: -373.407
Base-Backbone interact. energy: -2.356
local terms energy: -449.132706
where:
bonds (distance) C4'-P energy: -91.464
bonds (distance) P-C4' energy: -100.519
flat angles C4'-P-C4' energy: -89.842
flat angles P-C4'-P energy: -72.258
tors. eta vs tors. theta energy: -95.050
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: 7, replica: 5
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -1223.202267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.202267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.414233 (E_RNA)
where:
Base-Base interactions energy: -812.212
where: short stacking energy: -357.351
Base-Backbone interact. energy: -2.405
local terms energy: -410.797250
where:
bonds (distance) C4'-P energy: -89.697
bonds (distance) P-C4' energy: -78.730
flat angles C4'-P-C4' energy: -92.991
flat angles P-C4'-P energy: -50.468
tors. eta vs tors. theta energy: -98.911
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -1153.666902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.666902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.332162 (E_RNA)
where:
Base-Base interactions energy: -759.456
where: short stacking energy: -328.063
Base-Backbone interact. energy: 0.440
local terms energy: -395.316323
where:
bonds (distance) C4'-P energy: -70.991
bonds (distance) P-C4' energy: -74.996
flat angles C4'-P-C4' energy: -104.824
flat angles P-C4'-P energy: -62.599
tors. eta vs tors. theta energy: -81.906
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: 9, replica: 9
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -1089.735614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.735614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.501229 (E_RNA)
where:
Base-Base interactions energy: -700.973
where: short stacking energy: -310.125
Base-Backbone interact. energy: -0.978
local terms energy: -389.550876
where:
bonds (distance) C4'-P energy: -79.603
bonds (distance) P-C4' energy: -84.052
flat angles C4'-P-C4' energy: -90.090
flat angles P-C4'-P energy: -45.784
tors. eta vs tors. theta energy: -90.021
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: 10, replica: 6
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -1062.010082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.010082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.521155 (E_RNA)
where:
Base-Base interactions energy: -703.132
where: short stacking energy: -286.857
Base-Backbone interact. energy: -0.807
local terms energy: -359.582084
where:
bonds (distance) C4'-P energy: -65.079
bonds (distance) P-C4' energy: -85.767
flat angles C4'-P-C4' energy: -87.159
flat angles P-C4'-P energy: -45.123
tors. eta vs tors. theta energy: -76.454
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: 1
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1767.614212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1767.614212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1767.915132 (E_RNA)
where:
Base-Base interactions energy: -1213.325
where: short stacking energy: -515.227
Base-Backbone interact. energy: -1.911
local terms energy: -552.679341
where:
bonds (distance) C4'-P energy: -104.054
bonds (distance) P-C4' energy: -97.655
flat angles C4'-P-C4' energy: -111.892
flat angles P-C4'-P energy: -74.469
tors. eta vs tors. theta energy: -164.611
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -1662.599433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.599433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.274263 (E_RNA)
where:
Base-Base interactions energy: -1133.253
where: short stacking energy: -496.269
Base-Backbone interact. energy: -1.591
local terms energy: -528.430562
where:
bonds (distance) C4'-P energy: -97.307
bonds (distance) P-C4' energy: -86.944
flat angles C4'-P-C4' energy: -111.035
flat angles P-C4'-P energy: -76.861
tors. eta vs tors. theta energy: -156.284
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -1614.607699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.607699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.584809 (E_RNA)
where:
Base-Base interactions energy: -1065.568
where: short stacking energy: -483.251
Base-Backbone interact. energy: -1.006
local terms energy: -549.010930
where:
bonds (distance) C4'-P energy: -102.869
bonds (distance) P-C4' energy: -100.919
flat angles C4'-P-C4' energy: -107.283
flat angles P-C4'-P energy: -82.162
tors. eta vs tors. theta energy: -155.777
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: 2
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -1419.974243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.974243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1420.670790 (E_RNA)
where:
Base-Base interactions energy: -950.712
where: short stacking energy: -409.667
Base-Backbone interact. energy: -0.689
local terms energy: -469.269989
where:
bonds (distance) C4'-P energy: -76.951
bonds (distance) P-C4' energy: -92.065
flat angles C4'-P-C4' energy: -102.035
flat angles P-C4'-P energy: -71.925
tors. eta vs tors. theta energy: -126.294
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: 5, replica: 3
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -1309.784785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.784785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.603426 (E_RNA)
where:
Base-Base interactions energy: -870.522
where: short stacking energy: -388.173
Base-Backbone interact. energy: 1.961
local terms energy: -442.041924
where:
bonds (distance) C4'-P energy: -70.268
bonds (distance) P-C4' energy: -94.102
flat angles C4'-P-C4' energy: -100.978
flat angles P-C4'-P energy: -61.770
tors. eta vs tors. theta energy: -114.924
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -1288.946754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.946754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.664012 (E_RNA)
where:
Base-Base interactions energy: -843.914
where: short stacking energy: -374.616
Base-Backbone interact. energy: -1.439
local terms energy: -445.311315
where:
bonds (distance) C4'-P energy: -86.702
bonds (distance) P-C4' energy: -86.348
flat angles C4'-P-C4' energy: -104.760
flat angles P-C4'-P energy: -57.917
tors. eta vs tors. theta energy: -109.584
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: 7, replica: 5
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -1274.781846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.781846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.645090 (E_RNA)
where:
Base-Base interactions energy: -840.785
where: short stacking energy: -365.207
Base-Backbone interact. energy: -0.633
local terms energy: -434.227642
where:
bonds (distance) C4'-P energy: -78.183
bonds (distance) P-C4' energy: -86.732
flat angles C4'-P-C4' energy: -92.900
flat angles P-C4'-P energy: -70.175
tors. eta vs tors. theta energy: -106.238
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: 8, replica: 4
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -1137.641814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.641814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.369076 (E_RNA)
where:
Base-Base interactions energy: -775.694
where: short stacking energy: -332.186
Base-Backbone interact. energy: 3.125
local terms energy: -366.800437
where:
bonds (distance) C4'-P energy: -75.771
bonds (distance) P-C4' energy: -79.927
flat angles C4'-P-C4' energy: -73.650
flat angles P-C4'-P energy: -53.238
tors. eta vs tors. theta energy: -84.214
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: 9, replica: 6
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -1096.808602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.808602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.520456 (E_RNA)
where:
Base-Base interactions energy: -722.650
where: short stacking energy: -316.202
Base-Backbone interact. energy: -0.012
local terms energy: -375.858425
where:
bonds (distance) C4'-P energy: -80.542
bonds (distance) P-C4' energy: -82.033
flat angles C4'-P-C4' energy: -81.076
flat angles P-C4'-P energy: -58.940
tors. eta vs tors. theta energy: -73.267
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: 9
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -1058.458942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.458942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.447620 (E_RNA)
where:
Base-Base interactions energy: -710.176
where: short stacking energy: -311.342
Base-Backbone interact. energy: 0.090
local terms energy: -349.361946
where:
bonds (distance) C4'-P energy: -84.262
bonds (distance) P-C4' energy: -68.623
flat angles C4'-P-C4' energy: -83.222
flat angles P-C4'-P energy: -38.240
tors. eta vs tors. theta energy: -75.015
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: 1, replica: 1
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1755.331534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1755.331534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1755.977190 (E_RNA)
where:
Base-Base interactions energy: -1201.196
where: short stacking energy: -524.182
Base-Backbone interact. energy: -1.201
local terms energy: -553.580464
where:
bonds (distance) C4'-P energy: -108.484
bonds (distance) P-C4' energy: -93.798
flat angles C4'-P-C4' energy: -123.556
flat angles P-C4'-P energy: -66.768
tors. eta vs tors. theta energy: -160.975
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: 2, replica: 10
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -1627.802877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.802877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.313467 (E_RNA)
where:
Base-Base interactions energy: -1103.451
where: short stacking energy: -476.337
Base-Backbone interact. energy: -0.711
local terms energy: -526.151300
where:
bonds (distance) C4'-P energy: -93.975
bonds (distance) P-C4' energy: -101.678
flat angles C4'-P-C4' energy: -100.617
flat angles P-C4'-P energy: -85.994
tors. eta vs tors. theta energy: -143.889
Dist. restrs. and SS energy: 2.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -1612.229216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1612.229216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.683634 (E_RNA)
where:
Base-Base interactions energy: -1082.855
where: short stacking energy: -475.098
Base-Backbone interact. energy: -0.065
local terms energy: -529.763831
where:
bonds (distance) C4'-P energy: -91.571
bonds (distance) P-C4' energy: -108.232
flat angles C4'-P-C4' energy: -113.162
flat angles P-C4'-P energy: -73.350
tors. eta vs tors. theta energy: -143.449
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: 2
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -1491.887870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.887870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.128471 (E_RNA)
where:
Base-Base interactions energy: -995.227
where: short stacking energy: -422.810
Base-Backbone interact. energy: -1.363
local terms energy: -496.538406
where:
bonds (distance) C4'-P energy: -89.524
bonds (distance) P-C4' energy: -91.804
flat angles C4'-P-C4' energy: -111.255
flat angles P-C4'-P energy: -81.466
tors. eta vs tors. theta energy: -122.488
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: 225
Temperature: 1.100000
Total energy: -1343.812401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.812401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.994095 (E_RNA)
where:
Base-Base interactions energy: -907.727
where: short stacking energy: -420.478
Base-Backbone interact. energy: -1.812
local terms energy: -435.455649
where:
bonds (distance) C4'-P energy: -69.083
bonds (distance) P-C4' energy: -86.650
flat angles C4'-P-C4' energy: -102.288
flat angles P-C4'-P energy: -63.868
tors. eta vs tors. theta energy: -113.566
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: 6, replica: 8
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -1283.627768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.627768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.202695 (E_RNA)
where:
Base-Base interactions energy: -855.576
where: short stacking energy: -374.422
Base-Backbone interact. energy: -1.207
local terms energy: -428.419681
where:
bonds (distance) C4'-P energy: -74.063
bonds (distance) P-C4' energy: -86.232
flat angles C4'-P-C4' energy: -77.530
flat angles P-C4'-P energy: -76.063
tors. eta vs tors. theta energy: -114.531
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: 7, replica: 5
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -1234.758266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.758266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.176266 (E_RNA)
where:
Base-Base interactions energy: -841.174
where: short stacking energy: -369.377
Base-Backbone interact. energy: -2.668
local terms energy: -392.334682
where:
bonds (distance) C4'-P energy: -69.661
bonds (distance) P-C4' energy: -72.469
flat angles C4'-P-C4' energy: -102.206
flat angles P-C4'-P energy: -53.484
tors. eta vs tors. theta energy: -94.515
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: 8, replica: 6
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -1152.017916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.017916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.632105 (E_RNA)
where:
Base-Base interactions energy: -766.141
where: short stacking energy: -328.854
Base-Backbone interact. energy: -2.248
local terms energy: -385.243339
where:
bonds (distance) C4'-P energy: -80.234
bonds (distance) P-C4' energy: -81.372
flat angles C4'-P-C4' energy: -84.076
flat angles P-C4'-P energy: -57.949
tors. eta vs tors. theta energy: -81.611
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: 9, replica: 4
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -1113.187417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.187417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.994149 (E_RNA)
where:
Base-Base interactions energy: -736.288
where: short stacking energy: -322.661
Base-Backbone interact. energy: -2.096
local terms energy: -375.609405
where:
bonds (distance) C4'-P energy: -77.705
bonds (distance) P-C4' energy: -81.037
flat angles C4'-P-C4' energy: -90.004
flat angles P-C4'-P energy: -54.105
tors. eta vs tors. theta energy: -72.757
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -1050.382185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.382185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.745353 (E_RNA)
where:
Base-Base interactions energy: -675.228
where: short stacking energy: -270.684
Base-Backbone interact. energy: 0.480
local terms energy: -376.997602
where:
bonds (distance) C4'-P energy: -73.999
bonds (distance) P-C4' energy: -89.730
flat angles C4'-P-C4' energy: -88.324
flat angles P-C4'-P energy: -62.044
tors. eta vs tors. theta energy: -62.900
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: 1
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1773.185828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1773.185828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1774.394626 (E_RNA)
where:
Base-Base interactions energy: -1211.020
where: short stacking energy: -505.803
Base-Backbone interact. energy: -1.586
local terms energy: -561.788802
where:
bonds (distance) C4'-P energy: -101.575
bonds (distance) P-C4' energy: -101.699
flat angles C4'-P-C4' energy: -122.510
flat angles P-C4'-P energy: -76.601
tors. eta vs tors. theta energy: -159.403
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: 2, replica: 10
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -1621.285258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.285258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.804393 (E_RNA)
where:
Base-Base interactions energy: -1088.018
where: short stacking energy: -479.341
Base-Backbone interact. energy: 1.705
local terms energy: -536.491502
where:
bonds (distance) C4'-P energy: -103.387
bonds (distance) P-C4' energy: -92.306
flat angles C4'-P-C4' energy: -118.035
flat angles P-C4'-P energy: -80.144
tors. eta vs tors. theta energy: -142.620
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: 3, replica: 7
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -1631.071749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1631.071749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.183632 (E_RNA)
where:
Base-Base interactions energy: -1108.096
where: short stacking energy: -486.507
Base-Backbone interact. energy: 0.569
local terms energy: -524.656626
where:
bonds (distance) C4'-P energy: -83.574
bonds (distance) P-C4' energy: -100.306
flat angles C4'-P-C4' energy: -108.861
flat angles P-C4'-P energy: -77.156
tors. eta vs tors. theta energy: -154.761
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -1506.293858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1506.293858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1507.134540 (E_RNA)
where:
Base-Base interactions energy: -1019.079
where: short stacking energy: -430.572
Base-Backbone interact. energy: -3.793
local terms energy: -484.263030
where:
bonds (distance) C4'-P energy: -87.679
bonds (distance) P-C4' energy: -90.737
flat angles C4'-P-C4' energy: -107.176
flat angles P-C4'-P energy: -61.505
tors. eta vs tors. theta energy: -137.166
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: 5, replica: 3
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -1377.661805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.661805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.602403 (E_RNA)
where:
Base-Base interactions energy: -921.127
where: short stacking energy: -396.635
Base-Backbone interact. energy: -0.423
local terms energy: -457.052375
where:
bonds (distance) C4'-P energy: -69.062
bonds (distance) P-C4' energy: -91.897
flat angles C4'-P-C4' energy: -99.455
flat angles P-C4'-P energy: -75.204
tors. eta vs tors. theta energy: -121.435
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -1276.714587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.714587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.962586 (E_RNA)
where:
Base-Base interactions energy: -837.669
where: short stacking energy: -340.540
Base-Backbone interact. energy: -0.264
local terms energy: -440.029482
where:
bonds (distance) C4'-P energy: -88.579
bonds (distance) P-C4' energy: -89.553
flat angles C4'-P-C4' energy: -95.347
flat angles P-C4'-P energy: -64.577
tors. eta vs tors. theta energy: -101.974
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: 7, replica: 5
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -1228.721746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.721746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.288337 (E_RNA)
where:
Base-Base interactions energy: -831.902
where: short stacking energy: -344.708
Base-Backbone interact. energy: -1.879
local terms energy: -396.507397
where:
bonds (distance) C4'-P energy: -90.763
bonds (distance) P-C4' energy: -73.017
flat angles C4'-P-C4' energy: -90.481
flat angles P-C4'-P energy: -46.811
tors. eta vs tors. theta energy: -95.435
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: 6
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -1128.026086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.026086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.712858 (E_RNA)
where:
Base-Base interactions energy: -748.187
where: short stacking energy: -313.119
Base-Backbone interact. energy: 1.741
local terms energy: -382.267223
where:
bonds (distance) C4'-P energy: -82.617
bonds (distance) P-C4' energy: -74.924
flat angles C4'-P-C4' energy: -99.856
flat angles P-C4'-P energy: -44.204
tors. eta vs tors. theta energy: -80.665
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: 9, replica: 4
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -1111.086328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.086328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.731523 (E_RNA)
where:
Base-Base interactions energy: -753.040
where: short stacking energy: -314.140
Base-Backbone interact. energy: -1.603
local terms energy: -358.088362
where:
bonds (distance) C4'-P energy: -59.342
bonds (distance) P-C4' energy: -79.473
flat angles C4'-P-C4' energy: -78.799
flat angles P-C4'-P energy: -59.337
tors. eta vs tors. theta energy: -81.137
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -1045.453160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.453160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.934939 (E_RNA)
where:
Base-Base interactions energy: -687.521
where: short stacking energy: -289.360
Base-Backbone interact. energy: 5.284
local terms energy: -366.697829
where:
bonds (distance) C4'-P energy: -74.016
bonds (distance) P-C4' energy: -71.828
flat angles C4'-P-C4' energy: -82.234
flat angles P-C4'-P energy: -65.988
tors. eta vs tors. theta energy: -72.631
Dist. restrs. and SS energy: 3.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -1759.444597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1759.444597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.304486 (E_RNA)
where:
Base-Base interactions energy: -1207.965
where: short stacking energy: -512.026
Base-Backbone interact. energy: -2.290
local terms energy: -550.049101
where:
bonds (distance) C4'-P energy: -106.071
bonds (distance) P-C4' energy: -96.021
flat angles C4'-P-C4' energy: -112.109
flat angles P-C4'-P energy: -78.635
tors. eta vs tors. theta energy: -157.212
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: 7
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -1638.762501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.762501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.275186 (E_RNA)
where:
Base-Base interactions energy: -1079.202
where: short stacking energy: -481.256
Base-Backbone interact. energy: -1.015
local terms energy: -560.058296
where:
bonds (distance) C4'-P energy: -111.708
bonds (distance) P-C4' energy: -88.586
flat angles C4'-P-C4' energy: -115.145
flat angles P-C4'-P energy: -83.614
tors. eta vs tors. theta energy: -161.006
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: 3, replica: 10
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -1583.846792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.846792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.238467 (E_RNA)
where:
Base-Base interactions energy: -1094.041
where: short stacking energy: -473.409
Base-Backbone interact. energy: -2.156
local terms energy: -489.041375
where:
bonds (distance) C4'-P energy: -78.288
bonds (distance) P-C4' energy: -86.361
flat angles C4'-P-C4' energy: -102.163
flat angles P-C4'-P energy: -76.320
tors. eta vs tors. theta energy: -145.909
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: 4, replica: 2
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -1503.686429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.686429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.409012 (E_RNA)
where:
Base-Base interactions energy: -1027.661
where: short stacking energy: -433.590
Base-Backbone interact. energy: -3.840
local terms energy: -472.907692
where:
bonds (distance) C4'-P energy: -81.155
bonds (distance) P-C4' energy: -94.837
flat angles C4'-P-C4' energy: -99.708
flat angles P-C4'-P energy: -64.446
tors. eta vs tors. theta energy: -132.761
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: 5, replica: 3
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -1347.163995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.163995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.297536 (E_RNA)
where:
Base-Base interactions energy: -905.467
where: short stacking energy: -399.882
Base-Backbone interact. energy: -3.603
local terms energy: -439.227142
where:
bonds (distance) C4'-P energy: -80.536
bonds (distance) P-C4' energy: -93.055
flat angles C4'-P-C4' energy: -98.138
flat angles P-C4'-P energy: -57.731
tors. eta vs tors. theta energy: -109.767
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: 6, replica: 8
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -1270.174798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.174798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.097820 (E_RNA)
where:
Base-Base interactions energy: -862.431
where: short stacking energy: -383.638
Base-Backbone interact. energy: -1.028
local terms energy: -408.638366
where:
bonds (distance) C4'-P energy: -67.793
bonds (distance) P-C4' energy: -81.765
flat angles C4'-P-C4' energy: -90.733
flat angles P-C4'-P energy: -64.640
tors. eta vs tors. theta energy: -103.707
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: 7, replica: 5
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -1257.897750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.897750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.536528 (E_RNA)
where:
Base-Base interactions energy: -828.447
where: short stacking energy: -367.324
Base-Backbone interact. energy: -0.859
local terms energy: -429.230553
where:
bonds (distance) C4'-P energy: -77.848
bonds (distance) P-C4' energy: -88.152
flat angles C4'-P-C4' energy: -96.506
flat angles P-C4'-P energy: -64.687
tors. eta vs tors. theta energy: -102.038
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: 8, replica: 6
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -1125.740497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.740497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.165849 (E_RNA)
where:
Base-Base interactions energy: -745.996
where: short stacking energy: -328.766
Base-Backbone interact. energy: -1.751
local terms energy: -380.418922
where:
bonds (distance) C4'-P energy: -85.389
bonds (distance) P-C4' energy: -75.673
flat angles C4'-P-C4' energy: -83.646
flat angles P-C4'-P energy: -56.326
tors. eta vs tors. theta energy: -79.385
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: 9, replica: 4
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -1110.171427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.171427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.015052 (E_RNA)
where:
Base-Base interactions energy: -713.167
where: short stacking energy: -296.545
Base-Backbone interact. energy: -1.045
local terms energy: -397.803637
where:
bonds (distance) C4'-P energy: -83.621
bonds (distance) P-C4' energy: -86.269
flat angles C4'-P-C4' energy: -82.062
flat angles P-C4'-P energy: -57.831
tors. eta vs tors. theta energy: -88.021
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: 10, replica: 9
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -1079.179475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.179475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.086539 (E_RNA)
where:
Base-Base interactions energy: -720.452
where: short stacking energy: -315.032
Base-Backbone interact. energy: 5.695
local terms energy: -366.330210
where:
bonds (distance) C4'-P energy: -83.454
bonds (distance) P-C4' energy: -71.939
flat angles C4'-P-C4' energy: -77.268
flat angles P-C4'-P energy: -47.575
tors. eta vs tors. theta energy: -86.094
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: 1, replica: 1
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -1734.153039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1734.153039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1734.713513 (E_RNA)
where:
Base-Base interactions energy: -1218.254
where: short stacking energy: -527.310
Base-Backbone interact. energy: -1.862
local terms energy: -514.598341
where:
bonds (distance) C4'-P energy: -90.663
bonds (distance) P-C4' energy: -76.134
flat angles C4'-P-C4' energy: -116.889
flat angles P-C4'-P energy: -70.488
tors. eta vs tors. theta energy: -160.425
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: 2, replica: 7
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -1629.165209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.165209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.590441 (E_RNA)
where:
Base-Base interactions energy: -1083.877
where: short stacking energy: -470.781
Base-Backbone interact. energy: -1.424
local terms energy: -544.288695
where:
bonds (distance) C4'-P energy: -107.525
bonds (distance) P-C4' energy: -106.504
flat angles C4'-P-C4' energy: -109.317
flat angles P-C4'-P energy: -68.717
tors. eta vs tors. theta energy: -152.225
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -1530.049301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.049301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.391698 (E_RNA)
where:
Base-Base interactions energy: -1056.880
where: short stacking energy: -465.263
Base-Backbone interact. energy: -0.379
local terms energy: -474.133116
where:
bonds (distance) C4'-P energy: -87.813
bonds (distance) P-C4' energy: -81.079
flat angles C4'-P-C4' energy: -109.699
flat angles P-C4'-P energy: -63.451
tors. eta vs tors. theta energy: -132.091
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: 4, replica: 2
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -1492.791923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.791923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1494.438397 (E_RNA)
where:
Base-Base interactions energy: -1004.436
where: short stacking energy: -429.526
Base-Backbone interact. energy: -0.762
local terms energy: -489.240081
where:
bonds (distance) C4'-P energy: -74.033
bonds (distance) P-C4' energy: -93.521
flat angles C4'-P-C4' energy: -114.103
flat angles P-C4'-P energy: -71.849
tors. eta vs tors. theta energy: -135.734
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: 5, replica: 3
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -1345.628115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.628115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.792813 (E_RNA)
where:
Base-Base interactions energy: -897.501
where: short stacking energy: -410.584
Base-Backbone interact. energy: -1.009
local terms energy: -448.283481
where:
bonds (distance) C4'-P energy: -70.405
bonds (distance) P-C4' energy: -90.660
flat angles C4'-P-C4' energy: -94.894
flat angles P-C4'-P energy: -71.963
tors. eta vs tors. theta energy: -120.362
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: 6, replica: 8
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -1280.846738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.846738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.110802 (E_RNA)
where:
Base-Base interactions energy: -848.968
where: short stacking energy: -371.362
Base-Backbone interact. energy: -2.228
local terms energy: -430.914510
where:
bonds (distance) C4'-P energy: -78.836
bonds (distance) P-C4' energy: -85.065
flat angles C4'-P-C4' energy: -88.719
flat angles P-C4'-P energy: -74.640
tors. eta vs tors. theta energy: -103.655
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: 7, replica: 5
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -1244.561501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.561501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.543516 (E_RNA)
where:
Base-Base interactions energy: -831.270
where: short stacking energy: -359.774
Base-Backbone interact. energy: 1.681
local terms energy: -415.954854
where:
bonds (distance) C4'-P energy: -78.410
bonds (distance) P-C4' energy: -91.093
flat angles C4'-P-C4' energy: -91.938
flat angles P-C4'-P energy: -62.681
tors. eta vs tors. theta energy: -91.833
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -1134.830106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.830106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.987988 (E_RNA)
where:
Base-Base interactions energy: -739.918
where: short stacking energy: -321.476
Base-Backbone interact. energy: 0.902
local terms energy: -396.972239
where:
bonds (distance) C4'-P energy: -71.812
bonds (distance) P-C4' energy: -88.173
flat angles C4'-P-C4' energy: -88.642
flat angles P-C4'-P energy: -58.454
tors. eta vs tors. theta energy: -89.891
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: 4
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -1098.890046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.890046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.012925 (E_RNA)
where:
Base-Base interactions energy: -729.966
where: short stacking energy: -311.189
Base-Backbone interact. energy: 0.149
local terms energy: -372.195251
where:
bonds (distance) C4'-P energy: -74.823
bonds (distance) P-C4' energy: -77.491
flat angles C4'-P-C4' energy: -80.506
flat angles P-C4'-P energy: -54.795
tors. eta vs tors. theta energy: -84.580
Dist. restrs. and SS energy: 3.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -1050.202435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.202435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.853394 (E_RNA)
where:
Base-Base interactions energy: -689.951
where: short stacking energy: -293.603
Base-Backbone interact. energy: 0.584
local terms energy: -361.486339
where:
bonds (distance) C4'-P energy: -86.411
bonds (distance) P-C4' energy: -67.373
flat angles C4'-P-C4' energy: -80.992
flat angles P-C4'-P energy: -49.093
tors. eta vs tors. theta energy: -77.617
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: 1, replica: 1
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -1738.188606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1738.188606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1740.799291 (E_RNA)
where:
Base-Base interactions energy: -1193.049
where: short stacking energy: -526.284
Base-Backbone interact. energy: -0.391
local terms energy: -547.359294
where:
bonds (distance) C4'-P energy: -103.805
bonds (distance) P-C4' energy: -97.110
flat angles C4'-P-C4' energy: -107.462
flat angles P-C4'-P energy: -75.709
tors. eta vs tors. theta energy: -163.273
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -1635.566275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.566275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.760103 (E_RNA)
where:
Base-Base interactions energy: -1098.575
where: short stacking energy: -474.101
Base-Backbone interact. energy: -0.763
local terms energy: -538.422145
where:
bonds (distance) C4'-P energy: -98.065
bonds (distance) P-C4' energy: -104.557
flat angles C4'-P-C4' energy: -109.418
flat angles P-C4'-P energy: -80.115
tors. eta vs tors. theta energy: -146.267
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: 3, replica: 10
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -1548.232425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1548.232425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.685012 (E_RNA)
where:
Base-Base interactions energy: -1051.615
where: short stacking energy: -450.366
Base-Backbone interact. energy: -1.977
local terms energy: -496.093216
where:
bonds (distance) C4'-P energy: -89.232
bonds (distance) P-C4' energy: -97.522
flat angles C4'-P-C4' energy: -110.712
flat angles P-C4'-P energy: -69.718
tors. eta vs tors. theta energy: -128.910
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: 2
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -1499.836164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.836164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.419280 (E_RNA)
where:
Base-Base interactions energy: -1020.947
where: short stacking energy: -461.506
Base-Backbone interact. energy: -1.468
local terms energy: -479.003905
where:
bonds (distance) C4'-P energy: -82.949
bonds (distance) P-C4' energy: -87.487
flat angles C4'-P-C4' energy: -116.022
flat angles P-C4'-P energy: -63.233
tors. eta vs tors. theta energy: -129.314
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: 3
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -1325.615347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.615347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.842616 (E_RNA)
where:
Base-Base interactions energy: -878.259
where: short stacking energy: -371.780
Base-Backbone interact. energy: -3.849
local terms energy: -444.735415
where:
bonds (distance) C4'-P energy: -81.714
bonds (distance) P-C4' energy: -89.122
flat angles C4'-P-C4' energy: -97.363
flat angles P-C4'-P energy: -69.970
tors. eta vs tors. theta energy: -106.567
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -1262.942733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.942733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.868329 (E_RNA)
where:
Base-Base interactions energy: -830.168
where: short stacking energy: -356.547
Base-Backbone interact. energy: 0.696
local terms energy: -434.397066
where:
bonds (distance) C4'-P energy: -98.154
bonds (distance) P-C4' energy: -82.513
flat angles C4'-P-C4' energy: -105.792
flat angles P-C4'-P energy: -58.969
tors. eta vs tors. theta energy: -88.968
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -1245.648803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.648803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.846275 (E_RNA)
where:
Base-Base interactions energy: -820.543
where: short stacking energy: -334.799
Base-Backbone interact. energy: 1.021
local terms energy: -428.324810
where:
bonds (distance) C4'-P energy: -70.372
bonds (distance) P-C4' energy: -94.546
flat angles C4'-P-C4' energy: -104.056
flat angles P-C4'-P energy: -65.206
tors. eta vs tors. theta energy: -94.145
Dist. restrs. and SS energy: 2.197 (S_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: 229
Temperature: 1.250000
Total energy: -1135.458823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.458823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.839722 (E_RNA)
where:
Base-Base interactions energy: -741.259
where: short stacking energy: -347.353
Base-Backbone interact. energy: -0.549
local terms energy: -396.031225
where:
bonds (distance) C4'-P energy: -69.305
bonds (distance) P-C4' energy: -82.225
flat angles C4'-P-C4' energy: -102.780
flat angles P-C4'-P energy: -44.708
tors. eta vs tors. theta energy: -97.014
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: 9, replica: 6
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -1095.168787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.168787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.731014 (E_RNA)
where:
Base-Base interactions energy: -720.529
where: short stacking energy: -298.516
Base-Backbone interact. energy: -2.676
local terms energy: -372.525723
where:
bonds (distance) C4'-P energy: -76.258
bonds (distance) P-C4' energy: -83.578
flat angles C4'-P-C4' energy: -89.937
flat angles P-C4'-P energy: -46.545
tors. eta vs tors. theta energy: -76.208
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: 10, replica: 9
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -1071.205116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.205116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.921493 (E_RNA)
where:
Base-Base interactions energy: -727.630
where: short stacking energy: -302.829
Base-Backbone interact. energy: 1.630
local terms energy: -345.921760
where:
bonds (distance) C4'-P energy: -73.751
bonds (distance) P-C4' energy: -55.153
flat angles C4'-P-C4' energy: -76.850
flat angles P-C4'-P energy: -53.028
tors. eta vs tors. theta energy: -87.140
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: 1, replica: 1
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1743.765551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1743.765551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1744.502886 (E_RNA)
where:
Base-Base interactions energy: -1211.075
where: short stacking energy: -510.735
Base-Backbone interact. energy: -0.379
local terms energy: -533.048685
where:
bonds (distance) C4'-P energy: -98.879
bonds (distance) P-C4' energy: -94.574
flat angles C4'-P-C4' energy: -109.519
flat angles P-C4'-P energy: -65.864
tors. eta vs tors. theta energy: -164.213
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: 7
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -1621.221968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.221968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.354448 (E_RNA)
where:
Base-Base interactions energy: -1116.067
where: short stacking energy: -509.895
Base-Backbone interact. energy: -0.908
local terms energy: -505.379316
where:
bonds (distance) C4'-P energy: -86.368
bonds (distance) P-C4' energy: -74.828
flat angles C4'-P-C4' energy: -113.339
flat angles P-C4'-P energy: -67.762
tors. eta vs tors. theta energy: -163.083
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -1605.211432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.211432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.191194 (E_RNA)
where:
Base-Base interactions energy: -1079.508
where: short stacking energy: -472.234
Base-Backbone interact. energy: -1.076
local terms energy: -525.607015
where:
bonds (distance) C4'-P energy: -87.373
bonds (distance) P-C4' energy: -100.949
flat angles C4'-P-C4' energy: -109.770
flat angles P-C4'-P energy: -75.338
tors. eta vs tors. theta energy: -152.176
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: 4, replica: 2
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -1498.842275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.842275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1499.851272 (E_RNA)
where:
Base-Base interactions energy: -1015.271
where: short stacking energy: -446.337
Base-Backbone interact. energy: -0.908
local terms energy: -483.672351
where:
bonds (distance) C4'-P energy: -90.734
bonds (distance) P-C4' energy: -87.994
flat angles C4'-P-C4' energy: -110.156
flat angles P-C4'-P energy: -68.047
tors. eta vs tors. theta energy: -126.741
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: 3
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -1313.698366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.698366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.803289 (E_RNA)
where:
Base-Base interactions energy: -865.843
where: short stacking energy: -366.302
Base-Backbone interact. energy: -1.710
local terms energy: -447.250878
where:
bonds (distance) C4'-P energy: -79.288
bonds (distance) P-C4' energy: -87.029
flat angles C4'-P-C4' energy: -98.836
flat angles P-C4'-P energy: -76.126
tors. eta vs tors. theta energy: -105.973
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: 8
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -1269.029589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.029589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.846440 (E_RNA)
where:
Base-Base interactions energy: -833.683
where: short stacking energy: -359.870
Base-Backbone interact. energy: -1.009
local terms energy: -435.154876
where:
bonds (distance) C4'-P energy: -87.898
bonds (distance) P-C4' energy: -82.402
flat angles C4'-P-C4' energy: -91.407
flat angles P-C4'-P energy: -65.103
tors. eta vs tors. theta energy: -108.345
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -1225.402640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.402640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.533285 (E_RNA)
where:
Base-Base interactions energy: -823.027
where: short stacking energy: -354.792
Base-Backbone interact. energy: -1.217
local terms energy: -403.289211
where:
bonds (distance) C4'-P energy: -73.059
bonds (distance) P-C4' energy: -60.631
flat angles C4'-P-C4' energy: -103.101
flat angles P-C4'-P energy: -68.115
tors. eta vs tors. theta energy: -98.382
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: 8, replica: 4
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -1136.925641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.925641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.491372 (E_RNA)
where:
Base-Base interactions energy: -738.190
where: short stacking energy: -332.952
Base-Backbone interact. energy: -1.369
local terms energy: -398.933015
where:
bonds (distance) C4'-P energy: -75.633
bonds (distance) P-C4' energy: -92.179
flat angles C4'-P-C4' energy: -81.238
flat angles P-C4'-P energy: -51.763
tors. eta vs tors. theta energy: -98.120
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: 9, replica: 6
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -1128.816198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.816198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.692736 (E_RNA)
where:
Base-Base interactions energy: -751.366
where: short stacking energy: -325.760
Base-Backbone interact. energy: -0.811
local terms energy: -378.515639
where:
bonds (distance) C4'-P energy: -67.468
bonds (distance) P-C4' energy: -80.698
flat angles C4'-P-C4' energy: -72.879
flat angles P-C4'-P energy: -60.557
tors. eta vs tors. theta energy: -96.913
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -1075.234491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.234491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.484036 (E_RNA)
where:
Base-Base interactions energy: -729.873
where: short stacking energy: -326.337
Base-Backbone interact. energy: -0.087
local terms energy: -346.524100
where:
bonds (distance) C4'-P energy: -60.917
bonds (distance) P-C4' energy: -81.791
flat angles C4'-P-C4' energy: -69.526
flat angles P-C4'-P energy: -48.821
tors. eta vs tors. theta energy: -85.469
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: 1, replica: 1
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -1740.054937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1740.054937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1741.384946 (E_RNA)
where:
Base-Base interactions energy: -1201.905
where: short stacking energy: -519.185
Base-Backbone interact. energy: -1.993
local terms energy: -537.486410
where:
bonds (distance) C4'-P energy: -99.869
bonds (distance) P-C4' energy: -98.883
flat angles C4'-P-C4' energy: -112.011
flat angles P-C4'-P energy: -71.339
tors. eta vs tors. theta energy: -155.384
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: 2, replica: 7
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -1665.025610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.025610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.834302 (E_RNA)
where:
Base-Base interactions energy: -1127.833
where: short stacking energy: -511.599
Base-Backbone interact. energy: -0.822
local terms energy: -538.179654
where:
bonds (distance) C4'-P energy: -93.903
bonds (distance) P-C4' energy: -92.682
flat angles C4'-P-C4' energy: -111.521
flat angles P-C4'-P energy: -79.266
tors. eta vs tors. theta energy: -160.807
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: 3, replica: 10
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -1532.911151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.911151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.011608 (E_RNA)
where:
Base-Base interactions energy: -1057.252
where: short stacking energy: -440.463
Base-Backbone interact. energy: -0.560
local terms energy: -477.198978
where:
bonds (distance) C4'-P energy: -83.649
bonds (distance) P-C4' energy: -84.904
flat angles C4'-P-C4' energy: -103.308
flat angles P-C4'-P energy: -67.173
tors. eta vs tors. theta energy: -138.165
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: 4, replica: 2
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -1490.521359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.521359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1491.113734 (E_RNA)
where:
Base-Base interactions energy: -1001.480
where: short stacking energy: -395.078
Base-Backbone interact. energy: -2.123
local terms energy: -487.510735
where:
bonds (distance) C4'-P energy: -87.298
bonds (distance) P-C4' energy: -104.585
flat angles C4'-P-C4' energy: -111.757
flat angles P-C4'-P energy: -64.199
tors. eta vs tors. theta energy: -119.672
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: 3
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -1357.349763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.349763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.940635 (E_RNA)
where:
Base-Base interactions energy: -901.260
where: short stacking energy: -405.956
Base-Backbone interact. energy: -0.374
local terms energy: -457.306475
where:
bonds (distance) C4'-P energy: -91.510
bonds (distance) P-C4' energy: -85.766
flat angles C4'-P-C4' energy: -91.812
flat angles P-C4'-P energy: -69.815
tors. eta vs tors. theta energy: -118.404
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -1260.923872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.923872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.783003 (E_RNA)
where:
Base-Base interactions energy: -850.363
where: short stacking energy: -371.617
Base-Backbone interact. energy: 0.609
local terms energy: -412.028489
where:
bonds (distance) C4'-P energy: -86.632
bonds (distance) P-C4' energy: -71.280
flat angles C4'-P-C4' energy: -91.263
flat angles P-C4'-P energy: -57.979
tors. eta vs tors. theta energy: -104.875
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -1264.613727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.613727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.480165 (E_RNA)
where:
Base-Base interactions energy: -857.714
where: short stacking energy: -378.056
Base-Backbone interact. energy: -0.783
local terms energy: -407.983000
where:
bonds (distance) C4'-P energy: -82.078
bonds (distance) P-C4' energy: -77.570
flat angles C4'-P-C4' energy: -92.532
flat angles P-C4'-P energy: -54.023
tors. eta vs tors. theta energy: -101.780
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: 8, replica: 6
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -1165.396462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.396462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.303607 (E_RNA)
where:
Base-Base interactions energy: -773.911
where: short stacking energy: -348.513
Base-Backbone interact. energy: -1.991
local terms energy: -391.400888
where:
bonds (distance) C4'-P energy: -92.660
bonds (distance) P-C4' energy: -66.653
flat angles C4'-P-C4' energy: -84.964
flat angles P-C4'-P energy: -47.370
tors. eta vs tors. theta energy: -99.754
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: 9, replica: 4
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -1099.126457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.126457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.242568 (E_RNA)
where:
Base-Base interactions energy: -726.247
where: short stacking energy: -328.836
Base-Backbone interact. energy: -2.527
local terms energy: -372.468437
where:
bonds (distance) C4'-P energy: -79.838
bonds (distance) P-C4' energy: -83.390
flat angles C4'-P-C4' energy: -88.268
flat angles P-C4'-P energy: -40.038
tors. eta vs tors. theta energy: -80.934
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: 10, replica: 9
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -1052.140181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.140181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.118273 (E_RNA)
where:
Base-Base interactions energy: -681.288
where: short stacking energy: -281.834
Base-Backbone interact. energy: 3.949
local terms energy: -376.779306
where:
bonds (distance) C4'-P energy: -72.157
bonds (distance) P-C4' energy: -94.069
flat angles C4'-P-C4' energy: -83.893
flat angles P-C4'-P energy: -55.034
tors. eta vs tors. theta energy: -71.626
Dist. restrs. and SS energy: 1.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -1763.627404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1763.627404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1764.591167 (E_RNA)
where:
Base-Base interactions energy: -1221.303
where: short stacking energy: -513.868
Base-Backbone interact. energy: -1.171
local terms energy: -542.116891
where:
bonds (distance) C4'-P energy: -96.301
bonds (distance) P-C4' energy: -100.721
flat angles C4'-P-C4' energy: -103.511
flat angles P-C4'-P energy: -82.733
tors. eta vs tors. theta energy: -158.851
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: 7
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -1644.892637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.892637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.554686 (E_RNA)
where:
Base-Base interactions energy: -1113.866
where: short stacking energy: -509.510
Base-Backbone interact. energy: -0.313
local terms energy: -532.376516
where:
bonds (distance) C4'-P energy: -104.447
bonds (distance) P-C4' energy: -92.872
flat angles C4'-P-C4' energy: -109.674
flat angles P-C4'-P energy: -66.608
tors. eta vs tors. theta energy: -158.775
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: 3, replica: 10
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -1567.877295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.877295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.140132 (E_RNA)
where:
Base-Base interactions energy: -1055.037
where: short stacking energy: -461.092
Base-Backbone interact. energy: -1.836
local terms energy: -512.267658
where:
bonds (distance) C4'-P energy: -89.502
bonds (distance) P-C4' energy: -100.204
flat angles C4'-P-C4' energy: -113.461
flat angles P-C4'-P energy: -65.707
tors. eta vs tors. theta energy: -143.395
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: 2
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -1466.649029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.649029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.256583 (E_RNA)
where:
Base-Base interactions energy: -970.232
where: short stacking energy: -418.736
Base-Backbone interact. energy: -2.960
local terms energy: -494.064175
where:
bonds (distance) C4'-P energy: -89.096
bonds (distance) P-C4' energy: -103.755
flat angles C4'-P-C4' energy: -102.950
flat angles P-C4'-P energy: -72.744
tors. eta vs tors. theta energy: -125.518
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -1325.956854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.956854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.057327 (E_RNA)
where:
Base-Base interactions energy: -876.233
where: short stacking energy: -381.483
Base-Backbone interact. energy: -2.081
local terms energy: -449.743929
where:
bonds (distance) C4'-P energy: -85.492
bonds (distance) P-C4' energy: -70.190
flat angles C4'-P-C4' energy: -106.811
flat angles P-C4'-P energy: -73.874
tors. eta vs tors. theta energy: -113.377
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: 6, replica: 5
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -1276.209250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.209250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.395865 (E_RNA)
where:
Base-Base interactions energy: -853.872
where: short stacking energy: -364.241
Base-Backbone interact. energy: -2.037
local terms energy: -422.486160
where:
bonds (distance) C4'-P energy: -84.619
bonds (distance) P-C4' energy: -90.749
flat angles C4'-P-C4' energy: -87.542
flat angles P-C4'-P energy: -66.537
tors. eta vs tors. theta energy: -93.040
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -1238.991117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.991117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.077852 (E_RNA)
where:
Base-Base interactions energy: -835.437
where: short stacking energy: -361.379
Base-Backbone interact. energy: -1.851
local terms energy: -402.789784
where:
bonds (distance) C4'-P energy: -86.975
bonds (distance) P-C4' energy: -72.075
flat angles C4'-P-C4' energy: -94.443
flat angles P-C4'-P energy: -58.362
tors. eta vs tors. theta energy: -90.934
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: 6
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -1131.403181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.403181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.096170 (E_RNA)
where:
Base-Base interactions energy: -744.098
where: short stacking energy: -324.743
Base-Backbone interact. energy: -1.467
local terms energy: -387.530810
where:
bonds (distance) C4'-P energy: -83.994
bonds (distance) P-C4' energy: -74.212
flat angles C4'-P-C4' energy: -95.378
flat angles P-C4'-P energy: -49.929
tors. eta vs tors. theta energy: -84.017
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: 9, replica: 9
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -1076.905265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.905265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.123753 (E_RNA)
where:
Base-Base interactions energy: -710.506
where: short stacking energy: -303.557
Base-Backbone interact. energy: 3.175
local terms energy: -371.792689
where:
bonds (distance) C4'-P energy: -76.148
bonds (distance) P-C4' energy: -67.217
flat angles C4'-P-C4' energy: -87.682
flat angles P-C4'-P energy: -63.318
tors. eta vs tors. theta energy: -77.427
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: 10, replica: 4
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -1078.194623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.194623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.447808 (E_RNA)
where:
Base-Base interactions energy: -705.815
where: short stacking energy: -312.978
Base-Backbone interact. energy: 0.285
local terms energy: -375.918328
where:
bonds (distance) C4'-P energy: -77.769
bonds (distance) P-C4' energy: -82.326
flat angles C4'-P-C4' energy: -83.587
flat angles P-C4'-P energy: -58.146
tors. eta vs tors. theta energy: -74.091
Dist. restrs. and SS energy: 3.253 (S_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: 233
Temperature: 0.900000
Total energy: -1739.271137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1739.271137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1740.511607 (E_RNA)
where:
Base-Base interactions energy: -1206.964
where: short stacking energy: -492.776
Base-Backbone interact. energy: -1.897
local terms energy: -531.650298
where:
bonds (distance) C4'-P energy: -99.460
bonds (distance) P-C4' energy: -96.583
flat angles C4'-P-C4' energy: -100.883
flat angles P-C4'-P energy: -73.531
tors. eta vs tors. theta energy: -161.193
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: 10
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -1582.165427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.165427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.096009 (E_RNA)
where:
Base-Base interactions energy: -1082.999
where: short stacking energy: -459.352
Base-Backbone interact. energy: -1.285
local terms energy: -498.811956
where:
bonds (distance) C4'-P energy: -89.232
bonds (distance) P-C4' energy: -92.650
flat angles C4'-P-C4' energy: -107.823
flat angles P-C4'-P energy: -75.092
tors. eta vs tors. theta energy: -134.015
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -1619.093825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1619.093825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.559120 (E_RNA)
where:
Base-Base interactions energy: -1091.977
where: short stacking energy: -489.039
Base-Backbone interact. energy: 0.084
local terms energy: -527.665278
where:
bonds (distance) C4'-P energy: -95.142
bonds (distance) P-C4' energy: -93.513
flat angles C4'-P-C4' energy: -112.057
flat angles P-C4'-P energy: -75.366
tors. eta vs tors. theta energy: -151.587
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -1479.781660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1479.781660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.205841 (E_RNA)
where:
Base-Base interactions energy: -1011.315
where: short stacking energy: -443.839
Base-Backbone interact. energy: -3.201
local terms energy: -466.689680
where:
bonds (distance) C4'-P energy: -87.331
bonds (distance) P-C4' energy: -87.974
flat angles C4'-P-C4' energy: -101.982
flat angles P-C4'-P energy: -64.196
tors. eta vs tors. theta energy: -125.207
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: 5, replica: 3
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -1328.240094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.240094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.757085 (E_RNA)
where:
Base-Base interactions energy: -867.784
where: short stacking energy: -396.915
Base-Backbone interact. energy: -0.212
local terms energy: -461.760829
where:
bonds (distance) C4'-P energy: -87.799
bonds (distance) P-C4' energy: -82.448
flat angles C4'-P-C4' energy: -105.949
flat angles P-C4'-P energy: -70.775
tors. eta vs tors. theta energy: -114.790
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -1291.313655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.313655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.502505 (E_RNA)
where:
Base-Base interactions energy: -872.122
where: short stacking energy: -377.702
Base-Backbone interact. energy: 0.799
local terms energy: -421.179419
where:
bonds (distance) C4'-P energy: -89.666
bonds (distance) P-C4' energy: -90.009
flat angles C4'-P-C4' energy: -89.569
flat angles P-C4'-P energy: -50.108
tors. eta vs tors. theta energy: -101.827
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: 7, replica: 8
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -1237.305808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.305808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.150447 (E_RNA)
where:
Base-Base interactions energy: -840.509
where: short stacking energy: -359.441
Base-Backbone interact. energy: -2.711
local terms energy: -395.929985
where:
bonds (distance) C4'-P energy: -71.638
bonds (distance) P-C4' energy: -87.052
flat angles C4'-P-C4' energy: -91.027
flat angles P-C4'-P energy: -58.948
tors. eta vs tors. theta energy: -87.265
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: 8, replica: 6
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -1148.247132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.247132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.843471 (E_RNA)
where:
Base-Base interactions energy: -770.690
where: short stacking energy: -330.238
Base-Backbone interact. energy: -1.736
local terms energy: -377.418010
where:
bonds (distance) C4'-P energy: -75.049
bonds (distance) P-C4' energy: -85.866
flat angles C4'-P-C4' energy: -90.657
flat angles P-C4'-P energy: -39.639
tors. eta vs tors. theta energy: -86.207
Dist. restrs. and SS energy: 1.596 (S_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: 233
Temperature: 1.300000
Total energy: -1076.639459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.639459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.694282 (E_RNA)
where:
Base-Base interactions energy: -692.687
where: short stacking energy: -286.049
Base-Backbone interact. energy: 1.141
local terms energy: -386.148302
where:
bonds (distance) C4'-P energy: -81.180
bonds (distance) P-C4' energy: -70.407
flat angles C4'-P-C4' energy: -94.277
flat angles P-C4'-P energy: -63.253
tors. eta vs tors. theta energy: -77.032
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: 10, replica: 4
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -1042.854505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.854505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.728561 (E_RNA)
where:
Base-Base interactions energy: -684.180
where: short stacking energy: -287.543
Base-Backbone interact. energy: -0.332
local terms energy: -361.216176
where:
bonds (distance) C4'-P energy: -92.790
bonds (distance) P-C4' energy: -71.208
flat angles C4'-P-C4' energy: -80.946
flat angles P-C4'-P energy: -35.983
tors. eta vs tors. theta energy: -80.290
Dist. restrs. and SS energy: 2.874 (S_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: 234
Temperature: 0.900000
Total energy: -1767.279044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1767.279044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1768.540327 (E_RNA)
where:
Base-Base interactions energy: -1216.728
where: short stacking energy: -520.322
Base-Backbone interact. energy: -3.183
local terms energy: -548.629633
where:
bonds (distance) C4'-P energy: -95.197
bonds (distance) P-C4' energy: -91.914
flat angles C4'-P-C4' energy: -118.251
flat angles P-C4'-P energy: -77.189
tors. eta vs tors. theta energy: -166.078
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: 2, replica: 10
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -1605.879542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.879542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.521259 (E_RNA)
where:
Base-Base interactions energy: -1093.879
where: short stacking energy: -454.756
Base-Backbone interact. energy: -1.225
local terms energy: -512.416410
where:
bonds (distance) C4'-P energy: -92.958
bonds (distance) P-C4' energy: -97.859
flat angles C4'-P-C4' energy: -118.488
flat angles P-C4'-P energy: -67.939
tors. eta vs tors. theta energy: -135.172
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: 3, replica: 7
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -1579.393443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.393443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.266020 (E_RNA)
where:
Base-Base interactions energy: -1067.874
where: short stacking energy: -468.314
Base-Backbone interact. energy: -1.156
local terms energy: -512.235666
where:
bonds (distance) C4'-P energy: -94.918
bonds (distance) P-C4' energy: -89.848
flat angles C4'-P-C4' energy: -99.156
flat angles P-C4'-P energy: -74.207
tors. eta vs tors. theta energy: -154.106
Dist. restrs. and SS energy: 1.873 (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: 2
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -1469.832952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1469.832952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1471.254436 (E_RNA)
where:
Base-Base interactions energy: -988.786
where: short stacking energy: -425.143
Base-Backbone interact. energy: -2.282
local terms energy: -480.186753
where:
bonds (distance) C4'-P energy: -80.363
bonds (distance) P-C4' energy: -100.623
flat angles C4'-P-C4' energy: -111.690
flat angles P-C4'-P energy: -67.317
tors. eta vs tors. theta energy: -120.194
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: 3
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -1361.019690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.019690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.796132 (E_RNA)
where:
Base-Base interactions energy: -915.854
where: short stacking energy: -407.162
Base-Backbone interact. energy: -2.165
local terms energy: -444.777367
where:
bonds (distance) C4'-P energy: -84.275
bonds (distance) P-C4' energy: -89.784
flat angles C4'-P-C4' energy: -92.301
flat angles P-C4'-P energy: -58.084
tors. eta vs tors. theta energy: -120.333
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: 6, replica: 5
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -1286.337520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.337520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.408815 (E_RNA)
where:
Base-Base interactions energy: -847.237
where: short stacking energy: -354.737
Base-Backbone interact. energy: 0.997
local terms energy: -442.169171
where:
bonds (distance) C4'-P energy: -87.507
bonds (distance) P-C4' energy: -97.135
flat angles C4'-P-C4' energy: -88.437
flat angles P-C4'-P energy: -67.032
tors. eta vs tors. theta energy: -102.059
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: 7, replica: 6
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -1159.144169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.144169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.315250 (E_RNA)
where:
Base-Base interactions energy: -752.504
where: short stacking energy: -342.058
Base-Backbone interact. energy: 0.000
local terms energy: -408.811538
where:
bonds (distance) C4'-P energy: -70.282
bonds (distance) P-C4' energy: -88.338
flat angles C4'-P-C4' energy: -94.090
flat angles P-C4'-P energy: -62.909
tors. eta vs tors. theta energy: -93.193
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: 8, replica: 8
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -1193.842473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.842473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.145791 (E_RNA)
where:
Base-Base interactions energy: -779.777
where: short stacking energy: -334.958
Base-Backbone interact. energy: 6.191
local terms energy: -422.560439
where:
bonds (distance) C4'-P energy: -78.394
bonds (distance) P-C4' energy: -97.128
flat angles C4'-P-C4' energy: -89.828
flat angles P-C4'-P energy: -62.363
tors. eta vs tors. theta energy: -94.847
Dist. restrs. and SS energy: 2.303 (S_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: 234
Temperature: 1.300000
Total energy: -1088.524923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.524923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.539377 (E_RNA)
where:
Base-Base interactions energy: -735.367
where: short stacking energy: -310.652
Base-Backbone interact. energy: 3.325
local terms energy: -358.497777
where:
bonds (distance) C4'-P energy: -61.131
bonds (distance) P-C4' energy: -66.702
flat angles C4'-P-C4' energy: -84.744
flat angles P-C4'-P energy: -65.673
tors. eta vs tors. theta energy: -80.248
Dist. restrs. and SS energy: 2.014 (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: 9
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -1060.637183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.637183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.838694 (E_RNA)
where:
Base-Base interactions energy: -713.515
where: short stacking energy: -289.696
Base-Backbone interact. energy: 8.764
local terms energy: -357.086990
where:
bonds (distance) C4'-P energy: -73.734
bonds (distance) P-C4' energy: -59.525
flat angles C4'-P-C4' energy: -87.064
flat angles P-C4'-P energy: -66.165
tors. eta vs tors. theta energy: -70.599
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: 1, replica: 1
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -1756.201104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1756.201104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1757.041645 (E_RNA)
where:
Base-Base interactions energy: -1198.568
where: short stacking energy: -532.890
Base-Backbone interact. energy: -3.779
local terms energy: -554.694277
where:
bonds (distance) C4'-P energy: -90.860
bonds (distance) P-C4' energy: -101.779
flat angles C4'-P-C4' energy: -112.573
flat angles P-C4'-P energy: -86.812
tors. eta vs tors. theta energy: -162.670
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -1650.366228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.366228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.532037 (E_RNA)
where:
Base-Base interactions energy: -1128.440
where: short stacking energy: -502.198
Base-Backbone interact. energy: -1.318
local terms energy: -521.774104
where:
bonds (distance) C4'-P energy: -86.125
bonds (distance) P-C4' energy: -102.109
flat angles C4'-P-C4' energy: -109.712
flat angles P-C4'-P energy: -68.770
tors. eta vs tors. theta energy: -155.058
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: 235
Temperature: 1.000000
Total energy: -1591.119649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.119649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1591.999755 (E_RNA)
where:
Base-Base interactions energy: -1079.717
where: short stacking energy: -453.343
Base-Backbone interact. energy: 0.433
local terms energy: -512.715708
where:
bonds (distance) C4'-P energy: -90.802
bonds (distance) P-C4' energy: -96.405
flat angles C4'-P-C4' energy: -102.497
flat angles P-C4'-P energy: -78.723
tors. eta vs tors. theta energy: -144.288
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -1437.312394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1437.312394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1438.124996 (E_RNA)
where:
Base-Base interactions energy: -959.755
where: short stacking energy: -426.466
Base-Backbone interact. energy: -0.133
local terms energy: -478.237336
where:
bonds (distance) C4'-P energy: -80.963
bonds (distance) P-C4' energy: -103.242
flat angles C4'-P-C4' energy: -98.616
flat angles P-C4'-P energy: -63.961
tors. eta vs tors. theta energy: -131.456
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: 3
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -1343.358089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.358089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.825774 (E_RNA)
where:
Base-Base interactions energy: -900.353
where: short stacking energy: -412.099
Base-Backbone interact. energy: -0.696
local terms energy: -443.777364
where:
bonds (distance) C4'-P energy: -80.468
bonds (distance) P-C4' energy: -93.805
flat angles C4'-P-C4' energy: -102.920
flat angles P-C4'-P energy: -49.564
tors. eta vs tors. theta energy: -117.021
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: 6, replica: 5
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -1265.615791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.615791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.180392 (E_RNA)
where:
Base-Base interactions energy: -845.507
where: short stacking energy: -356.719
Base-Backbone interact. energy: -0.453
local terms energy: -421.220173
where:
bonds (distance) C4'-P energy: -81.508
bonds (distance) P-C4' energy: -84.578
flat angles C4'-P-C4' energy: -91.372
flat angles P-C4'-P energy: -64.266
tors. eta vs tors. theta energy: -99.496
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: 7, replica: 6
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -1168.803929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.803929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.806207 (E_RNA)
where:
Base-Base interactions energy: -763.635
where: short stacking energy: -338.774
Base-Backbone interact. energy: 1.252
local terms energy: -407.422683
where:
bonds (distance) C4'-P energy: -82.145
bonds (distance) P-C4' energy: -73.117
flat angles C4'-P-C4' energy: -101.519
flat angles P-C4'-P energy: -61.354
tors. eta vs tors. theta energy: -89.287
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: 8, replica: 8
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -1194.509947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.509947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.362050 (E_RNA)
where:
Base-Base interactions energy: -814.450
where: short stacking energy: -369.521
Base-Backbone interact. energy: -0.154
local terms energy: -381.758041
where:
bonds (distance) C4'-P energy: -69.960
bonds (distance) P-C4' energy: -85.120
flat angles C4'-P-C4' energy: -81.578
flat angles P-C4'-P energy: -51.974
tors. eta vs tors. theta energy: -93.125
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: 4
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -1074.936653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.936653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.310626 (E_RNA)
where:
Base-Base interactions energy: -694.976
where: short stacking energy: -269.289
Base-Backbone interact. energy: 2.524
local terms energy: -383.858475
where:
bonds (distance) C4'-P energy: -79.930
bonds (distance) P-C4' energy: -96.904
flat angles C4'-P-C4' energy: -89.858
flat angles P-C4'-P energy: -40.717
tors. eta vs tors. theta energy: -76.450
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: 10, replica: 9
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -1064.080853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.080853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.188134 (E_RNA)
where:
Base-Base interactions energy: -674.883
where: short stacking energy: -280.375
Base-Backbone interact. energy: -0.139
local terms energy: -391.165807
where:
bonds (distance) C4'-P energy: -70.005
bonds (distance) P-C4' energy: -96.116
flat angles C4'-P-C4' energy: -85.443
flat angles P-C4'-P energy: -61.207
tors. eta vs tors. theta energy: -78.395
Dist. restrs. and SS energy: 2.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -1762.858730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1762.858730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1763.474592 (E_RNA)
where:
Base-Base interactions energy: -1207.480
where: short stacking energy: -517.950
Base-Backbone interact. energy: -0.817
local terms energy: -555.176766
where:
bonds (distance) C4'-P energy: -104.290
bonds (distance) P-C4' energy: -96.860
flat angles C4'-P-C4' energy: -114.022
flat angles P-C4'-P energy: -77.045
tors. eta vs tors. theta energy: -162.961
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: 2, replica: 7
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -1656.533271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.533271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.328120 (E_RNA)
where:
Base-Base interactions energy: -1119.735
where: short stacking energy: -477.738
Base-Backbone interact. energy: -2.598
local terms energy: -534.995685
where:
bonds (distance) C4'-P energy: -101.911
bonds (distance) P-C4' energy: -97.718
flat angles C4'-P-C4' energy: -103.233
flat angles P-C4'-P energy: -74.014
tors. eta vs tors. theta energy: -158.119
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: 3, replica: 10
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -1567.774483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.774483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.402675 (E_RNA)
where:
Base-Base interactions energy: -1071.926
where: short stacking energy: -447.023
Base-Backbone interact. energy: -2.096
local terms energy: -494.380317
where:
bonds (distance) C4'-P energy: -92.911
bonds (distance) P-C4' energy: -93.184
flat angles C4'-P-C4' energy: -93.500
flat angles P-C4'-P energy: -68.367
tors. eta vs tors. theta energy: -146.418
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: 2
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -1404.333285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.333285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.009150 (E_RNA)
where:
Base-Base interactions energy: -930.118
where: short stacking energy: -400.942
Base-Backbone interact. energy: -2.772
local terms energy: -472.118638
where:
bonds (distance) C4'-P energy: -87.836
bonds (distance) P-C4' energy: -89.532
flat angles C4'-P-C4' energy: -103.750
flat angles P-C4'-P energy: -67.411
tors. eta vs tors. theta energy: -123.590
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -1312.255758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.255758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.106330 (E_RNA)
where:
Base-Base interactions energy: -896.514
where: short stacking energy: -379.632
Base-Backbone interact. energy: 1.398
local terms energy: -417.990020
where:
bonds (distance) C4'-P energy: -90.969
bonds (distance) P-C4' energy: -84.115
flat angles C4'-P-C4' energy: -100.648
flat angles P-C4'-P energy: -53.667
tors. eta vs tors. theta energy: -88.591
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: 5
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -1268.238451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.238451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.812291 (E_RNA)
where:
Base-Base interactions energy: -829.470
where: short stacking energy: -367.781
Base-Backbone interact. energy: 2.671
local terms energy: -443.013711
where:
bonds (distance) C4'-P energy: -91.404
bonds (distance) P-C4' energy: -84.575
flat angles C4'-P-C4' energy: -95.590
flat angles P-C4'-P energy: -62.431
tors. eta vs tors. theta energy: -109.013
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: 7, replica: 8
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -1240.586441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.586441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.143231 (E_RNA)
where:
Base-Base interactions energy: -826.698
where: short stacking energy: -368.897
Base-Backbone interact. energy: 0.146
local terms energy: -415.590867
where:
bonds (distance) C4'-P energy: -70.115
bonds (distance) P-C4' energy: -86.920
flat angles C4'-P-C4' energy: -94.568
flat angles P-C4'-P energy: -61.968
tors. eta vs tors. theta energy: -102.020
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: 8, replica: 6
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -1162.655139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.655139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.388094 (E_RNA)
where:
Base-Base interactions energy: -780.323
where: short stacking energy: -344.069
Base-Backbone interact. energy: -1.293
local terms energy: -381.771391
where:
bonds (distance) C4'-P energy: -60.243
bonds (distance) P-C4' energy: -86.623
flat angles C4'-P-C4' energy: -86.607
flat angles P-C4'-P energy: -53.892
tors. eta vs tors. theta energy: -94.407
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: 9
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -1130.752355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.752355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.336169 (E_RNA)
where:
Base-Base interactions energy: -731.855
where: short stacking energy: -317.695
Base-Backbone interact. energy: -0.708
local terms energy: -399.773404
where:
bonds (distance) C4'-P energy: -97.162
bonds (distance) P-C4' energy: -85.467
flat angles C4'-P-C4' energy: -78.315
flat angles P-C4'-P energy: -53.638
tors. eta vs tors. theta energy: -85.191
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: 4
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -1072.682400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.682400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.197819 (E_RNA)
where:
Base-Base interactions energy: -691.041
where: short stacking energy: -274.921
Base-Backbone interact. energy: -4.786
local terms energy: -378.370730
where:
bonds (distance) C4'-P energy: -80.659
bonds (distance) P-C4' energy: -82.587
flat angles C4'-P-C4' energy: -80.602
flat angles P-C4'-P energy: -64.696
tors. eta vs tors. theta energy: -69.827
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -1764.997625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1764.997625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1765.976891 (E_RNA)
where:
Base-Base interactions energy: -1204.233
where: short stacking energy: -506.920
Base-Backbone interact. energy: -2.968
local terms energy: -558.776480
where:
bonds (distance) C4'-P energy: -87.232
bonds (distance) P-C4' energy: -110.120
flat angles C4'-P-C4' energy: -116.462
flat angles P-C4'-P energy: -82.058
tors. eta vs tors. theta energy: -162.906
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: 2, replica: 7
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -1655.359954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.359954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.897835 (E_RNA)
where:
Base-Base interactions energy: -1135.032
where: short stacking energy: -518.242
Base-Backbone interact. energy: -0.914
local terms energy: -519.951521
where:
bonds (distance) C4'-P energy: -90.852
bonds (distance) P-C4' energy: -86.392
flat angles C4'-P-C4' energy: -108.195
flat angles P-C4'-P energy: -70.287
tors. eta vs tors. theta energy: -164.226
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -1573.518611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.518611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.581770 (E_RNA)
where:
Base-Base interactions energy: -1076.265
where: short stacking energy: -448.329
Base-Backbone interact. energy: -0.770
local terms energy: -497.546361
where:
bonds (distance) C4'-P energy: -87.474
bonds (distance) P-C4' energy: -103.844
flat angles C4'-P-C4' energy: -100.818
flat angles P-C4'-P energy: -60.933
tors. eta vs tors. theta energy: -144.477
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: 4, replica: 2
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -1454.714166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1454.714166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1455.659855 (E_RNA)
where:
Base-Base interactions energy: -971.878
where: short stacking energy: -429.261
Base-Backbone interact. energy: -1.124
local terms energy: -482.657418
where:
bonds (distance) C4'-P energy: -75.568
bonds (distance) P-C4' energy: -98.251
flat angles C4'-P-C4' energy: -105.825
flat angles P-C4'-P energy: -75.781
tors. eta vs tors. theta energy: -127.232
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: 3
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -1333.501961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.501961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.488186 (E_RNA)
where:
Base-Base interactions energy: -885.909
where: short stacking energy: -364.725
Base-Backbone interact. energy: -0.709
local terms energy: -447.870988
where:
bonds (distance) C4'-P energy: -89.029
bonds (distance) P-C4' energy: -97.465
flat angles C4'-P-C4' energy: -87.131
flat angles P-C4'-P energy: -73.885
tors. eta vs tors. theta energy: -100.360
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: 5
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -1263.706569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.706569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.805719 (E_RNA)
where:
Base-Base interactions energy: -837.392
where: short stacking energy: -346.805
Base-Backbone interact. energy: -0.890
local terms energy: -426.524350
where:
bonds (distance) C4'-P energy: -82.203
bonds (distance) P-C4' energy: -89.073
flat angles C4'-P-C4' energy: -103.821
flat angles P-C4'-P energy: -51.652
tors. eta vs tors. theta energy: -99.775
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: 7, replica: 8
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -1239.100735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.100735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.777906 (E_RNA)
where:
Base-Base interactions energy: -837.366
where: short stacking energy: -357.715
Base-Backbone interact. energy: -2.973
local terms energy: -401.438719
where:
bonds (distance) C4'-P energy: -85.014
bonds (distance) P-C4' energy: -77.140
flat angles C4'-P-C4' energy: -86.053
flat angles P-C4'-P energy: -51.796
tors. eta vs tors. theta energy: -101.437
Dist. restrs. and SS energy: 2.677 (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: 6
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -1137.683147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.683147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.412613 (E_RNA)
where:
Base-Base interactions energy: -764.000
where: short stacking energy: -330.496
Base-Backbone interact. energy: -0.726
local terms energy: -376.687248
where:
bonds (distance) C4'-P energy: -74.263
bonds (distance) P-C4' energy: -73.547
flat angles C4'-P-C4' energy: -83.964
flat angles P-C4'-P energy: -59.152
tors. eta vs tors. theta energy: -85.761
Dist. restrs. and SS energy: 3.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -1107.514408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.514408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.919877 (E_RNA)
where:
Base-Base interactions energy: -767.238
where: short stacking energy: -321.824
Base-Backbone interact. energy: -0.116
local terms energy: -341.566214
where:
bonds (distance) C4'-P energy: -65.655
bonds (distance) P-C4' energy: -61.786
flat angles C4'-P-C4' energy: -82.471
flat angles P-C4'-P energy: -44.579
tors. eta vs tors. theta energy: -87.075
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: 4
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -1043.078444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.078444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.961192 (E_RNA)
where:
Base-Base interactions energy: -685.911
where: short stacking energy: -301.235
Base-Backbone interact. energy: -2.093
local terms energy: -355.957433
where:
bonds (distance) C4'-P energy: -62.447
bonds (distance) P-C4' energy: -84.903
flat angles C4'-P-C4' energy: -81.643
flat angles P-C4'-P energy: -53.549
tors. eta vs tors. theta energy: -73.416
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: 1
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -1763.298056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1763.298056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1764.194990 (E_RNA)
where:
Base-Base interactions energy: -1210.756
where: short stacking energy: -527.572
Base-Backbone interact. energy: -1.551
local terms energy: -551.887820
where:
bonds (distance) C4'-P energy: -90.496
bonds (distance) P-C4' energy: -104.476
flat angles C4'-P-C4' energy: -112.878
flat angles P-C4'-P energy: -81.841
tors. eta vs tors. theta energy: -162.196
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: 2, replica: 7
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -1650.242470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.242470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.949610 (E_RNA)
where:
Base-Base interactions energy: -1110.857
where: short stacking energy: -483.158
Base-Backbone interact. energy: -1.292
local terms energy: -539.800785
where:
bonds (distance) C4'-P energy: -86.791
bonds (distance) P-C4' energy: -99.317
flat angles C4'-P-C4' energy: -112.487
flat angles P-C4'-P energy: -80.885
tors. eta vs tors. theta energy: -160.320
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: 3, replica: 10
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -1545.226518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.226518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.977327 (E_RNA)
where:
Base-Base interactions energy: -1049.525
where: short stacking energy: -460.991
Base-Backbone interact. energy: 0.018
local terms energy: -497.470546
where:
bonds (distance) C4'-P energy: -90.323
bonds (distance) P-C4' energy: -88.865
flat angles C4'-P-C4' energy: -106.988
flat angles P-C4'-P energy: -71.963
tors. eta vs tors. theta energy: -139.332
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -1473.913131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1473.913131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1474.982279 (E_RNA)
where:
Base-Base interactions energy: -1003.204
where: short stacking energy: -427.433
Base-Backbone interact. energy: -1.961
local terms energy: -469.817087
where:
bonds (distance) C4'-P energy: -69.444
bonds (distance) P-C4' energy: -96.756
flat angles C4'-P-C4' energy: -105.432
flat angles P-C4'-P energy: -78.605
tors. eta vs tors. theta energy: -119.580
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: 3
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -1333.890269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.890269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.531306 (E_RNA)
where:
Base-Base interactions energy: -879.179
where: short stacking energy: -382.663
Base-Backbone interact. energy: -1.051
local terms energy: -454.301735
where:
bonds (distance) C4'-P energy: -96.875
bonds (distance) P-C4' energy: -86.470
flat angles C4'-P-C4' energy: -89.918
flat angles P-C4'-P energy: -62.253
tors. eta vs tors. theta energy: -118.786
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -1275.526794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.526794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.932644 (E_RNA)
where:
Base-Base interactions energy: -867.865
where: short stacking energy: -373.697
Base-Backbone interact. energy: 1.591
local terms energy: -410.658892
where:
bonds (distance) C4'-P energy: -71.225
bonds (distance) P-C4' energy: -86.783
flat angles C4'-P-C4' energy: -96.881
flat angles P-C4'-P energy: -55.566
tors. eta vs tors. theta energy: -100.205
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: 8
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -1243.623873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.623873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.296967 (E_RNA)
where:
Base-Base interactions energy: -837.307
where: short stacking energy: -368.945
Base-Backbone interact. energy: -2.780
local terms energy: -405.209510
where:
bonds (distance) C4'-P energy: -77.253
bonds (distance) P-C4' energy: -72.815
flat angles C4'-P-C4' energy: -85.074
flat angles P-C4'-P energy: -65.553
tors. eta vs tors. theta energy: -104.516
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: 6
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -1114.246453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.246453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.164108 (E_RNA)
where:
Base-Base interactions energy: -739.089
where: short stacking energy: -309.961
Base-Backbone interact. energy: -2.379
local terms energy: -374.696644
where:
bonds (distance) C4'-P energy: -68.450
bonds (distance) P-C4' energy: -89.158
flat angles C4'-P-C4' energy: -99.033
flat angles P-C4'-P energy: -41.530
tors. eta vs tors. theta energy: -76.526
Dist. restrs. and SS energy: 1.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -1130.857287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.857287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.255230 (E_RNA)
where:
Base-Base interactions energy: -755.991
where: short stacking energy: -304.261
Base-Backbone interact. energy: -0.698
local terms energy: -375.566071
where:
bonds (distance) C4'-P energy: -72.321
bonds (distance) P-C4' energy: -81.273
flat angles C4'-P-C4' energy: -88.584
flat angles P-C4'-P energy: -59.205
tors. eta vs tors. theta energy: -74.184
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: 4
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -1087.182218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.182218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.914551 (E_RNA)
where:
Base-Base interactions energy: -719.043
where: short stacking energy: -309.221
Base-Backbone interact. energy: 2.440
local terms energy: -372.311479
where:
bonds (distance) C4'-P energy: -68.043
bonds (distance) P-C4' energy: -81.917
flat angles C4'-P-C4' energy: -79.453
flat angles P-C4'-P energy: -55.494
tors. eta vs tors. theta energy: -87.404
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: 1
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -1768.209187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1768.209187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1768.629851 (E_RNA)
where:
Base-Base interactions energy: -1222.538
where: short stacking energy: -516.808
Base-Backbone interact. energy: -1.161
local terms energy: -544.930964
where:
bonds (distance) C4'-P energy: -92.359
bonds (distance) P-C4' energy: -96.928
flat angles C4'-P-C4' energy: -116.330
flat angles P-C4'-P energy: -77.350
tors. eta vs tors. theta energy: -161.963
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -1652.405859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.405859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.019921 (E_RNA)
where:
Base-Base interactions energy: -1120.634
where: short stacking energy: -500.730
Base-Backbone interact. energy: -1.449
local terms energy: -530.936505
where:
bonds (distance) C4'-P energy: -96.811
bonds (distance) P-C4' energy: -99.686
flat angles C4'-P-C4' energy: -107.557
flat angles P-C4'-P energy: -65.316
tors. eta vs tors. theta energy: -161.565
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -1561.836858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.836858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.516699 (E_RNA)
where:
Base-Base interactions energy: -1062.226
where: short stacking energy: -469.424
Base-Backbone interact. energy: -1.329
local terms energy: -499.961701
where:
bonds (distance) C4'-P energy: -93.864
bonds (distance) P-C4' energy: -92.128
flat angles C4'-P-C4' energy: -99.760
flat angles P-C4'-P energy: -69.530
tors. eta vs tors. theta energy: -144.680
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: 239
Temperature: 1.050000
Total energy: -1413.454100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1413.454100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.494362 (E_RNA)
where:
Base-Base interactions energy: -956.652
where: short stacking energy: -439.243
Base-Backbone interact. energy: -2.031
local terms energy: -455.812015
where:
bonds (distance) C4'-P energy: -82.429
bonds (distance) P-C4' energy: -82.516
flat angles C4'-P-C4' energy: -98.624
flat angles P-C4'-P energy: -66.469
tors. eta vs tors. theta energy: -125.774
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: 239
Temperature: 1.100000
Total energy: -1434.971003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.971003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1436.033390 (E_RNA)
where:
Base-Base interactions energy: -976.778
where: short stacking energy: -399.713
Base-Backbone interact. energy: -2.677
local terms energy: -456.578422
where:
bonds (distance) C4'-P energy: -90.915
bonds (distance) P-C4' energy: -98.898
flat angles C4'-P-C4' energy: -97.585
flat angles P-C4'-P energy: -62.383
tors. eta vs tors. theta energy: -106.797
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -1249.769188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.769188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.240747 (E_RNA)
where:
Base-Base interactions energy: -829.095
where: short stacking energy: -352.052
Base-Backbone interact. energy: -1.012
local terms energy: -422.133410
where:
bonds (distance) C4'-P energy: -80.858
bonds (distance) P-C4' energy: -96.188
flat angles C4'-P-C4' energy: -81.341
flat angles P-C4'-P energy: -67.799
tors. eta vs tors. theta energy: -95.946
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: 7, replica: 5
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -1262.371453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.371453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.208393 (E_RNA)
where:
Base-Base interactions energy: -832.265
where: short stacking energy: -348.962
Base-Backbone interact. energy: -0.260
local terms energy: -430.682788
where:
bonds (distance) C4'-P energy: -88.473
bonds (distance) P-C4' energy: -75.361
flat angles C4'-P-C4' energy: -103.024
flat angles P-C4'-P energy: -65.023
tors. eta vs tors. theta energy: -98.802
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: 8, replica: 9
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -1168.656786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.656786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.770618 (E_RNA)
where:
Base-Base interactions energy: -766.086
where: short stacking energy: -322.103
Base-Backbone interact. energy: -1.177
local terms energy: -403.507352
where:
bonds (distance) C4'-P energy: -76.635
bonds (distance) P-C4' energy: -86.165
flat angles C4'-P-C4' energy: -81.902
flat angles P-C4'-P energy: -66.750
tors. eta vs tors. theta energy: -92.056
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: 9, replica: 6
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -1094.082048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.082048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.670378 (E_RNA)
where:
Base-Base interactions energy: -735.107
where: short stacking energy: -307.408
Base-Backbone interact. energy: 1.444
local terms energy: -362.008092
where:
bonds (distance) C4'-P energy: -78.729
bonds (distance) P-C4' energy: -74.966
flat angles C4'-P-C4' energy: -78.809
flat angles P-C4'-P energy: -58.062
tors. eta vs tors. theta energy: -71.442
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -1070.934543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.934543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.206001 (E_RNA)
where:
Base-Base interactions energy: -704.567
where: short stacking energy: -298.315
Base-Backbone interact. energy: 2.933
local terms energy: -371.571382
where:
bonds (distance) C4'-P energy: -68.844
bonds (distance) P-C4' energy: -88.116
flat angles C4'-P-C4' energy: -87.021
flat angles P-C4'-P energy: -43.831
tors. eta vs tors. theta energy: -83.760
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: 1, replica: 1
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -1761.474045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1761.474045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1762.841296 (E_RNA)
where:
Base-Base interactions energy: -1212.167
where: short stacking energy: -516.924
Base-Backbone interact. energy: 2.295
local terms energy: -552.968588
where:
bonds (distance) C4'-P energy: -93.996
bonds (distance) P-C4' energy: -96.335
flat angles C4'-P-C4' energy: -117.860
flat angles P-C4'-P energy: -83.901
tors. eta vs tors. theta energy: -160.876
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: 2, replica: 7
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -1628.968098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.968098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.725272 (E_RNA)
where:
Base-Base interactions energy: -1085.050
where: short stacking energy: -484.711
Base-Backbone interact. energy: 0.336
local terms energy: -545.010955
where:
bonds (distance) C4'-P energy: -96.781
bonds (distance) P-C4' energy: -103.348
flat angles C4'-P-C4' energy: -114.523
flat angles P-C4'-P energy: -67.359
tors. eta vs tors. theta energy: -163.000
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: 3, replica: 10
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -1572.588605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.588605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.041746 (E_RNA)
where:
Base-Base interactions energy: -1073.834
where: short stacking energy: -461.945
Base-Backbone interact. energy: -1.397
local terms energy: -497.811299
where:
bonds (distance) C4'-P energy: -93.249
bonds (distance) P-C4' energy: -97.044
flat angles C4'-P-C4' energy: -102.302
flat angles P-C4'-P energy: -61.068
tors. eta vs tors. theta energy: -144.148
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -1362.350286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.350286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.276203 (E_RNA)
where:
Base-Base interactions energy: -911.149
where: short stacking energy: -405.658
Base-Backbone interact. energy: -1.115
local terms energy: -451.012253
where:
bonds (distance) C4'-P energy: -90.136
bonds (distance) P-C4' energy: -77.067
flat angles C4'-P-C4' energy: -100.549
flat angles P-C4'-P energy: -66.420
tors. eta vs tors. theta energy: -116.840
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: 5, replica: 2
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -1442.638321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.638321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1443.572796 (E_RNA)
where:
Base-Base interactions energy: -982.485
where: short stacking energy: -408.293
Base-Backbone interact. energy: 3.891
local terms energy: -464.978307
where:
bonds (distance) C4'-P energy: -81.790
bonds (distance) P-C4' energy: -100.535
flat angles C4'-P-C4' energy: -91.335
flat angles P-C4'-P energy: -67.495
tors. eta vs tors. theta energy: -123.824
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: 8
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -1288.919903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.919903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.013607 (E_RNA)
where:
Base-Base interactions energy: -869.246
where: short stacking energy: -364.809
Base-Backbone interact. energy: -0.044
local terms energy: -421.724360
where:
bonds (distance) C4'-P energy: -70.855
bonds (distance) P-C4' energy: -90.759
flat angles C4'-P-C4' energy: -99.010
flat angles P-C4'-P energy: -60.127
tors. eta vs tors. theta energy: -100.974
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: 7, replica: 5
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -1233.560796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.560796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.515273 (E_RNA)
where:
Base-Base interactions energy: -819.149
where: short stacking energy: -345.632
Base-Backbone interact. energy: -1.388
local terms energy: -413.978160
where:
bonds (distance) C4'-P energy: -77.466
bonds (distance) P-C4' energy: -86.804
flat angles C4'-P-C4' energy: -98.991
flat angles P-C4'-P energy: -45.072
tors. eta vs tors. theta energy: -105.646
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: 8, replica: 9
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -1159.303390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.303390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.151612 (E_RNA)
where:
Base-Base interactions energy: -798.609
where: short stacking energy: -330.877
Base-Backbone interact. energy: 4.462
local terms energy: -367.004287
where:
bonds (distance) C4'-P energy: -75.523
bonds (distance) P-C4' energy: -81.941
flat angles C4'-P-C4' energy: -76.720
flat angles P-C4'-P energy: -57.452
tors. eta vs tors. theta energy: -75.369
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: 9, replica: 6
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -1111.712456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.712456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.702712 (E_RNA)
where:
Base-Base interactions energy: -727.256
where: short stacking energy: -324.877
Base-Backbone interact. energy: -2.368
local terms energy: -383.078604
where:
bonds (distance) C4'-P energy: -91.293
bonds (distance) P-C4' energy: -92.295
flat angles C4'-P-C4' energy: -71.210
flat angles P-C4'-P energy: -51.698
tors. eta vs tors. theta energy: -76.582
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: 10, replica: 4
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -1032.588227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.588227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.477926 (E_RNA)
where:
Base-Base interactions energy: -705.771
where: short stacking energy: -301.104
Base-Backbone interact. energy: -1.555
local terms energy: -327.151666
where:
bonds (distance) C4'-P energy: -68.045
bonds (distance) P-C4' energy: -76.766
flat angles C4'-P-C4' energy: -74.374
flat angles P-C4'-P energy: -41.451
tors. eta vs tors. theta energy: -66.515
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: 1, replica: 1
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -1767.974281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1767.974281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1768.860633 (E_RNA)
where:
Base-Base interactions energy: -1218.204
where: short stacking energy: -539.991
Base-Backbone interact. energy: -2.581
local terms energy: -548.075300
where:
bonds (distance) C4'-P energy: -87.234
bonds (distance) P-C4' energy: -94.739
flat angles C4'-P-C4' energy: -117.493
flat angles P-C4'-P energy: -81.779
tors. eta vs tors. theta energy: -166.831
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -1629.777333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.777333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.153502 (E_RNA)
where:
Base-Base interactions energy: -1119.803
where: short stacking energy: -496.894
Base-Backbone interact. energy: -2.186
local terms energy: -508.164425
where:
bonds (distance) C4'-P energy: -90.648
bonds (distance) P-C4' energy: -99.809
flat angles C4'-P-C4' energy: -92.372
flat angles P-C4'-P energy: -68.549
tors. eta vs tors. theta energy: -156.788
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -1562.903366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.903366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.792327 (E_RNA)
where:
Base-Base interactions energy: -1045.501
where: short stacking energy: -457.115
Base-Backbone interact. energy: -1.838
local terms energy: -516.453355
where:
bonds (distance) C4'-P energy: -97.866
bonds (distance) P-C4' energy: -99.742
flat angles C4'-P-C4' energy: -109.744
flat angles P-C4'-P energy: -64.502
tors. eta vs tors. theta energy: -144.599
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: 4, replica: 2
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -1499.783751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.783751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1501.277743 (E_RNA)
where:
Base-Base interactions energy: -1018.988
where: short stacking energy: -426.484
Base-Backbone interact. energy: -2.572
local terms energy: -479.717583
where:
bonds (distance) C4'-P energy: -84.691
bonds (distance) P-C4' energy: -85.828
flat angles C4'-P-C4' energy: -94.907
flat angles P-C4'-P energy: -82.291
tors. eta vs tors. theta energy: -132.000
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: 5, replica: 3
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -1357.172755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.172755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.031359 (E_RNA)
where:
Base-Base interactions energy: -902.857
where: short stacking energy: -408.024
Base-Backbone interact. energy: -3.813
local terms energy: -452.362181
where:
bonds (distance) C4'-P energy: -89.728
bonds (distance) P-C4' energy: -80.651
flat angles C4'-P-C4' energy: -93.639
flat angles P-C4'-P energy: -65.264
tors. eta vs tors. theta energy: -123.080
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: 6, replica: 5
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -1302.897281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.897281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.276965 (E_RNA)
where:
Base-Base interactions energy: -854.497
where: short stacking energy: -361.025
Base-Backbone interact. energy: 4.575
local terms energy: -454.355482
where:
bonds (distance) C4'-P energy: -97.808
bonds (distance) P-C4' energy: -92.032
flat angles C4'-P-C4' energy: -93.691
flat angles P-C4'-P energy: -60.633
tors. eta vs tors. theta energy: -110.192
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: 8
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -1223.535103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.535103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.027558 (E_RNA)
where:
Base-Base interactions energy: -824.929
where: short stacking energy: -366.835
Base-Backbone interact. energy: -1.057
local terms energy: -399.041818
where:
bonds (distance) C4'-P energy: -77.773
bonds (distance) P-C4' energy: -88.382
flat angles C4'-P-C4' energy: -83.058
flat angles P-C4'-P energy: -56.321
tors. eta vs tors. theta energy: -93.507
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: 8, replica: 9
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -1124.709902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.709902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.432368 (E_RNA)
where:
Base-Base interactions energy: -733.566
where: short stacking energy: -319.433
Base-Backbone interact. energy: -1.711
local terms energy: -391.155990
where:
bonds (distance) C4'-P energy: -76.929
bonds (distance) P-C4' energy: -96.917
flat angles C4'-P-C4' energy: -79.468
flat angles P-C4'-P energy: -57.993
tors. eta vs tors. theta energy: -79.848
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: 6
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -1163.247708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.247708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.658586 (E_RNA)
where:
Base-Base interactions energy: -784.971
where: short stacking energy: -359.834
Base-Backbone interact. energy: -0.296
local terms energy: -379.391862
where:
bonds (distance) C4'-P energy: -62.304
bonds (distance) P-C4' energy: -71.781
flat angles C4'-P-C4' energy: -94.284
flat angles P-C4'-P energy: -49.778
tors. eta vs tors. theta energy: -101.245
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -1055.927066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.927066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.153612 (E_RNA)
where:
Base-Base interactions energy: -691.417
where: short stacking energy: -290.352
Base-Backbone interact. energy: 4.179
local terms energy: -369.915949
where:
bonds (distance) C4'-P energy: -54.796
bonds (distance) P-C4' energy: -91.228
flat angles C4'-P-C4' energy: -87.189
flat angles P-C4'-P energy: -54.378
tors. eta vs tors. theta energy: -82.325
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: 1
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1759.158202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1759.158202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1759.786189 (E_RNA)
where:
Base-Base interactions energy: -1215.245
where: short stacking energy: -515.128
Base-Backbone interact. energy: -2.012
local terms energy: -542.528806
where:
bonds (distance) C4'-P energy: -101.193
bonds (distance) P-C4' energy: -86.364
flat angles C4'-P-C4' energy: -112.492
flat angles P-C4'-P energy: -79.433
tors. eta vs tors. theta energy: -163.046
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: 2, replica: 7
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -1649.955562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.955562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1650.879083 (E_RNA)
where:
Base-Base interactions energy: -1116.274
where: short stacking energy: -492.439
Base-Backbone interact. energy: 0.201
local terms energy: -534.806087
where:
bonds (distance) C4'-P energy: -88.732
bonds (distance) P-C4' energy: -95.481
flat angles C4'-P-C4' energy: -114.007
flat angles P-C4'-P energy: -79.142
tors. eta vs tors. theta energy: -157.444
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: 10
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -1533.094444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.094444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.833529 (E_RNA)
where:
Base-Base interactions energy: -1034.587
where: short stacking energy: -441.550
Base-Backbone interact. energy: 0.321
local terms energy: -499.567980
where:
bonds (distance) C4'-P energy: -87.234
bonds (distance) P-C4' energy: -93.532
flat angles C4'-P-C4' energy: -111.610
flat angles P-C4'-P energy: -71.838
tors. eta vs tors. theta energy: -135.354
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: 4, replica: 2
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -1515.651515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1515.651515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1516.315085 (E_RNA)
where:
Base-Base interactions energy: -1030.325
where: short stacking energy: -454.711
Base-Backbone interact. energy: -1.405
local terms energy: -484.585729
where:
bonds (distance) C4'-P energy: -79.293
bonds (distance) P-C4' energy: -78.614
flat angles C4'-P-C4' energy: -107.951
flat angles P-C4'-P energy: -75.069
tors. eta vs tors. theta energy: -143.659
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: 3
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -1393.972158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.972158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.861151 (E_RNA)
where:
Base-Base interactions energy: -920.919
where: short stacking energy: -389.950
Base-Backbone interact. energy: -1.842
local terms energy: -472.099748
where:
bonds (distance) C4'-P energy: -77.968
bonds (distance) P-C4' energy: -105.310
flat angles C4'-P-C4' energy: -107.022
flat angles P-C4'-P energy: -63.551
tors. eta vs tors. theta energy: -118.249
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: 6, replica: 5
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -1289.872811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.872811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.643785 (E_RNA)
where:
Base-Base interactions energy: -842.319
where: short stacking energy: -362.930
Base-Backbone interact. energy: 3.640
local terms energy: -451.965112
where:
bonds (distance) C4'-P energy: -85.041
bonds (distance) P-C4' energy: -87.151
flat angles C4'-P-C4' energy: -102.713
flat angles P-C4'-P energy: -71.830
tors. eta vs tors. theta energy: -105.231
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: 8
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -1221.571253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.571253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.920452 (E_RNA)
where:
Base-Base interactions energy: -817.440
where: short stacking energy: -351.468
Base-Backbone interact. energy: -2.204
local terms energy: -403.275861
where:
bonds (distance) C4'-P energy: -76.849
bonds (distance) P-C4' energy: -74.866
flat angles C4'-P-C4' energy: -93.485
flat angles P-C4'-P energy: -59.898
tors. eta vs tors. theta energy: -98.178
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: 9
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -1144.122341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.122341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.321589 (E_RNA)
where:
Base-Base interactions energy: -755.723
where: short stacking energy: -325.711
Base-Backbone interact. energy: -0.648
local terms energy: -389.950301
where:
bonds (distance) C4'-P energy: -77.021
bonds (distance) P-C4' energy: -77.788
flat angles C4'-P-C4' energy: -81.674
flat angles P-C4'-P energy: -61.235
tors. eta vs tors. theta energy: -92.232
Dist. restrs. and SS energy: 2.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -1092.076877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.076877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.279084 (E_RNA)
where:
Base-Base interactions energy: -760.199
where: short stacking energy: -334.935
Base-Backbone interact. energy: -1.453
local terms energy: -336.626931
where:
bonds (distance) C4'-P energy: -73.199
bonds (distance) P-C4' energy: -70.129
flat angles C4'-P-C4' energy: -68.129
flat angles P-C4'-P energy: -46.615
tors. eta vs tors. theta energy: -78.555
Dist. restrs. and SS energy: 6.202 (S_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: 242
Temperature: 1.350000
Total energy: -1013.491655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.491655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.340248 (E_RNA)
where:
Base-Base interactions energy: -670.830
where: short stacking energy: -296.509
Base-Backbone interact. energy: 5.274
local terms energy: -349.783378
where:
bonds (distance) C4'-P energy: -71.673
bonds (distance) P-C4' energy: -80.770
flat angles C4'-P-C4' energy: -75.228
flat angles P-C4'-P energy: -44.575
tors. eta vs tors. theta energy: -77.538
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1749.318493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1749.318493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1750.963652 (E_RNA)
where:
Base-Base interactions energy: -1196.386
where: short stacking energy: -508.170
Base-Backbone interact. energy: -1.213
local terms energy: -553.365095
where:
bonds (distance) C4'-P energy: -101.999
bonds (distance) P-C4' energy: -92.823
flat angles C4'-P-C4' energy: -114.704
flat angles P-C4'-P energy: -81.248
tors. eta vs tors. theta energy: -162.592
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -1634.683258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.683258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.483130 (E_RNA)
where:
Base-Base interactions energy: -1118.048
where: short stacking energy: -484.441
Base-Backbone interact. energy: -0.666
local terms energy: -516.768497
where:
bonds (distance) C4'-P energy: -97.964
bonds (distance) P-C4' energy: -90.633
flat angles C4'-P-C4' energy: -108.685
flat angles P-C4'-P energy: -66.501
tors. eta vs tors. theta energy: -152.986
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -1597.651999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.651999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.216836 (E_RNA)
where:
Base-Base interactions energy: -1072.533
where: short stacking energy: -474.572
Base-Backbone interact. energy: -1.085
local terms energy: -525.598038
where:
bonds (distance) C4'-P energy: -93.396
bonds (distance) P-C4' energy: -94.495
flat angles C4'-P-C4' energy: -108.767
flat angles P-C4'-P energy: -75.356
tors. eta vs tors. theta energy: -153.585
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: 4, replica: 2
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -1507.842349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1507.842349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.034831 (E_RNA)
where:
Base-Base interactions energy: -1015.527
where: short stacking energy: -416.594
Base-Backbone interact. energy: -0.607
local terms energy: -492.900600
where:
bonds (distance) C4'-P energy: -97.919
bonds (distance) P-C4' energy: -82.296
flat angles C4'-P-C4' energy: -101.191
flat angles P-C4'-P energy: -78.510
tors. eta vs tors. theta energy: -132.985
Dist. restrs. and SS energy: 1.192 (S_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: -1311.216205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.216205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.563943 (E_RNA)
where:
Base-Base interactions energy: -865.708
where: short stacking energy: -379.582
Base-Backbone interact. energy: 2.240
local terms energy: -449.096335
where:
bonds (distance) C4'-P energy: -84.750
bonds (distance) P-C4' energy: -95.350
flat angles C4'-P-C4' energy: -92.125
flat angles P-C4'-P energy: -70.278
tors. eta vs tors. theta energy: -106.592
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: 6, replica: 5
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -1308.356629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.356629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.323428 (E_RNA)
where:
Base-Base interactions energy: -867.632
where: short stacking energy: -364.921
Base-Backbone interact. energy: 0.413
local terms energy: -442.103900
where:
bonds (distance) C4'-P energy: -83.290
bonds (distance) P-C4' energy: -92.758
flat angles C4'-P-C4' energy: -97.615
flat angles P-C4'-P energy: -60.538
tors. eta vs tors. theta energy: -107.903
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: 8
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -1209.286229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.286229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.883176 (E_RNA)
where:
Base-Base interactions energy: -776.924
where: short stacking energy: -308.538
Base-Backbone interact. energy: -2.022
local terms energy: -432.937249
where:
bonds (distance) C4'-P energy: -85.542
bonds (distance) P-C4' energy: -103.182
flat angles C4'-P-C4' energy: -92.148
flat angles P-C4'-P energy: -59.756
tors. eta vs tors. theta energy: -92.310
Dist. restrs. and SS energy: 2.597 (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: 9
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -1112.386192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.386192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.630629 (E_RNA)
where:
Base-Base interactions energy: -745.461
where: short stacking energy: -311.186
Base-Backbone interact. energy: -1.274
local terms energy: -367.896244
where:
bonds (distance) C4'-P energy: -74.660
bonds (distance) P-C4' energy: -90.318
flat angles C4'-P-C4' energy: -76.809
flat angles P-C4'-P energy: -46.045
tors. eta vs tors. theta energy: -80.064
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -1116.911019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.911019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.324420 (E_RNA)
where:
Base-Base interactions energy: -749.751
where: short stacking energy: -320.848
Base-Backbone interact. energy: -2.575
local terms energy: -365.998250
where:
bonds (distance) C4'-P energy: -92.701
bonds (distance) P-C4' energy: -79.072
flat angles C4'-P-C4' energy: -79.933
flat angles P-C4'-P energy: -28.824
tors. eta vs tors. theta energy: -85.468
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: 10, replica: 4
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -1019.489956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.489956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.033603 (E_RNA)
where:
Base-Base interactions energy: -656.993
where: short stacking energy: -282.930
Base-Backbone interact. energy: 2.343
local terms energy: -366.384296
where:
bonds (distance) C4'-P energy: -64.001
bonds (distance) P-C4' energy: -92.890
flat angles C4'-P-C4' energy: -88.849
flat angles P-C4'-P energy: -47.493
tors. eta vs tors. theta energy: -73.150
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: 1, replica: 1
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -1733.548250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1733.548250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1734.249605 (E_RNA)
where:
Base-Base interactions energy: -1190.828
where: short stacking energy: -520.493
Base-Backbone interact. energy: -0.176
local terms energy: -543.246390
where:
bonds (distance) C4'-P energy: -89.063
bonds (distance) P-C4' energy: -97.742
flat angles C4'-P-C4' energy: -113.585
flat angles P-C4'-P energy: -84.646
tors. eta vs tors. theta energy: -158.210
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -1657.577320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.577320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.924372 (E_RNA)
where:
Base-Base interactions energy: -1118.647
where: short stacking energy: -494.877
Base-Backbone interact. energy: -1.465
local terms energy: -538.812133
where:
bonds (distance) C4'-P energy: -88.317
bonds (distance) P-C4' energy: -102.782
flat angles C4'-P-C4' energy: -112.693
flat angles P-C4'-P energy: -74.747
tors. eta vs tors. theta energy: -160.274
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: 244
Temperature: 1.000000
Total energy: -1536.068553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1536.068553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.175832 (E_RNA)
where:
Base-Base interactions energy: -1037.764
where: short stacking energy: -483.014
Base-Backbone interact. energy: -4.355
local terms energy: -496.057230
where:
bonds (distance) C4'-P energy: -88.334
bonds (distance) P-C4' energy: -85.801
flat angles C4'-P-C4' energy: -108.365
flat angles P-C4'-P energy: -60.796
tors. eta vs tors. theta energy: -152.761
Dist. restrs. and SS energy: 2.107 (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: 2
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -1448.978753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.978753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.395347 (E_RNA)
where:
Base-Base interactions energy: -968.080
where: short stacking energy: -419.787
Base-Backbone interact. energy: -1.703
local terms energy: -480.611788
where:
bonds (distance) C4'-P energy: -96.601
bonds (distance) P-C4' energy: -85.612
flat angles C4'-P-C4' energy: -100.694
flat angles P-C4'-P energy: -68.393
tors. eta vs tors. theta energy: -129.311
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: 5, replica: 3
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -1332.029222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.029222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.919314 (E_RNA)
where:
Base-Base interactions energy: -862.153
where: short stacking energy: -393.051
Base-Backbone interact. energy: -0.387
local terms energy: -471.379001
where:
bonds (distance) C4'-P energy: -79.708
bonds (distance) P-C4' energy: -106.360
flat angles C4'-P-C4' energy: -102.001
flat angles P-C4'-P energy: -60.031
tors. eta vs tors. theta energy: -123.279
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: 6, replica: 5
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -1293.215734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.215734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.050053 (E_RNA)
where:
Base-Base interactions energy: -860.254
where: short stacking energy: -368.821
Base-Backbone interact. energy: -2.052
local terms energy: -431.743533
where:
bonds (distance) C4'-P energy: -87.577
bonds (distance) P-C4' energy: -86.587
flat angles C4'-P-C4' energy: -94.481
flat angles P-C4'-P energy: -53.015
tors. eta vs tors. theta energy: -110.084
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: 7, replica: 8
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -1213.450259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.450259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.874381 (E_RNA)
where:
Base-Base interactions energy: -818.585
where: short stacking energy: -354.466
Base-Backbone interact. energy: -1.985
local terms energy: -394.304512
where:
bonds (distance) C4'-P energy: -73.215
bonds (distance) P-C4' energy: -66.324
flat angles C4'-P-C4' energy: -99.671
flat angles P-C4'-P energy: -63.794
tors. eta vs tors. theta energy: -91.301
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -1212.955042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.955042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.818449 (E_RNA)
where:
Base-Base interactions energy: -816.224
where: short stacking energy: -348.843
Base-Backbone interact. energy: -0.412
local terms energy: -397.182303
where:
bonds (distance) C4'-P energy: -79.360
bonds (distance) P-C4' energy: -69.487
flat angles C4'-P-C4' energy: -94.360
flat angles P-C4'-P energy: -60.140
tors. eta vs tors. theta energy: -93.834
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: 9, replica: 6
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -1118.723694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.723694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.404581 (E_RNA)
where:
Base-Base interactions energy: -740.193
where: short stacking energy: -326.217
Base-Backbone interact. energy: 1.768
local terms energy: -381.979623
where:
bonds (distance) C4'-P energy: -87.095
bonds (distance) P-C4' energy: -61.908
flat angles C4'-P-C4' energy: -92.858
flat angles P-C4'-P energy: -56.561
tors. eta vs tors. theta energy: -83.558
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: 10, replica: 4
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -987.479287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.479287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.003611 (E_RNA)
where:
Base-Base interactions energy: -668.902
where: short stacking energy: -261.370
Base-Backbone interact. energy: 2.711
local terms energy: -323.812641
where:
bonds (distance) C4'-P energy: -61.112
bonds (distance) P-C4' energy: -75.164
flat angles C4'-P-C4' energy: -74.263
flat angles P-C4'-P energy: -47.626
tors. eta vs tors. theta energy: -65.648
Dist. restrs. and SS energy: 2.524 (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: 1
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -1791.040037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1791.040037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1792.454540 (E_RNA)
where:
Base-Base interactions energy: -1225.494
where: short stacking energy: -530.668
Base-Backbone interact. energy: -1.427
local terms energy: -565.534179
where:
bonds (distance) C4'-P energy: -105.801
bonds (distance) P-C4' energy: -94.457
flat angles C4'-P-C4' energy: -118.713
flat angles P-C4'-P energy: -75.182
tors. eta vs tors. theta energy: -171.381
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: 2, replica: 7
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -1673.524987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.524987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.549302 (E_RNA)
where:
Base-Base interactions energy: -1128.353
where: short stacking energy: -490.267
Base-Backbone interact. energy: -1.045
local terms energy: -545.151563
where:
bonds (distance) C4'-P energy: -111.736
bonds (distance) P-C4' energy: -98.557
flat angles C4'-P-C4' energy: -110.135
flat angles P-C4'-P energy: -69.126
tors. eta vs tors. theta energy: -155.598
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -1500.204722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.204722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.761553 (E_RNA)
where:
Base-Base interactions energy: -1029.476
where: short stacking energy: -427.726
Base-Backbone interact. energy: -0.801
local terms energy: -470.484644
where:
bonds (distance) C4'-P energy: -86.980
bonds (distance) P-C4' energy: -91.529
flat angles C4'-P-C4' energy: -102.879
flat angles P-C4'-P energy: -63.476
tors. eta vs tors. theta energy: -125.620
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: 4, replica: 2
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -1445.648493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1445.648493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1446.171860 (E_RNA)
where:
Base-Base interactions energy: -977.224
where: short stacking energy: -393.633
Base-Backbone interact. energy: -2.131
local terms energy: -466.817721
where:
bonds (distance) C4'-P energy: -87.431
bonds (distance) P-C4' energy: -95.633
flat angles C4'-P-C4' energy: -88.723
flat angles P-C4'-P energy: -71.979
tors. eta vs tors. theta energy: -123.052
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: 5, replica: 3
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -1395.224217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1395.224217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.480524 (E_RNA)
where:
Base-Base interactions energy: -932.072
where: short stacking energy: -425.989
Base-Backbone interact. energy: -1.300
local terms energy: -463.108687
where:
bonds (distance) C4'-P energy: -86.291
bonds (distance) P-C4' energy: -88.395
flat angles C4'-P-C4' energy: -101.320
flat angles P-C4'-P energy: -68.366
tors. eta vs tors. theta energy: -118.736
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: 6, replica: 5
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -1315.446612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.446612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.596781 (E_RNA)
where:
Base-Base interactions energy: -884.901
where: short stacking energy: -384.796
Base-Backbone interact. energy: -1.780
local terms energy: -429.915925
where:
bonds (distance) C4'-P energy: -75.906
bonds (distance) P-C4' energy: -92.980
flat angles C4'-P-C4' energy: -97.674
flat angles P-C4'-P energy: -63.042
tors. eta vs tors. theta energy: -100.314
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: 7, replica: 8
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -1189.435280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.435280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.903976 (E_RNA)
where:
Base-Base interactions energy: -812.000
where: short stacking energy: -356.245
Base-Backbone interact. energy: 1.414
local terms energy: -379.318012
where:
bonds (distance) C4'-P energy: -82.904
bonds (distance) P-C4' energy: -86.281
flat angles C4'-P-C4' energy: -77.464
flat angles P-C4'-P energy: -44.850
tors. eta vs tors. theta energy: -87.819
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: 8, replica: 9
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -1204.386676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.386676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.991426 (E_RNA)
where:
Base-Base interactions energy: -808.192
where: short stacking energy: -339.030
Base-Backbone interact. energy: -0.836
local terms energy: -395.963185
where:
bonds (distance) C4'-P energy: -81.160
bonds (distance) P-C4' energy: -90.803
flat angles C4'-P-C4' energy: -81.296
flat angles P-C4'-P energy: -56.213
tors. eta vs tors. theta energy: -86.492
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: 245
Temperature: 1.300000
Total energy: -1107.894973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.894973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.274652 (E_RNA)
where:
Base-Base interactions energy: -744.738
where: short stacking energy: -297.285
Base-Backbone interact. energy: -0.904
local terms energy: -363.631959
where:
bonds (distance) C4'-P energy: -93.833
bonds (distance) P-C4' energy: -84.710
flat angles C4'-P-C4' energy: -73.392
flat angles P-C4'-P energy: -38.481
tors. eta vs tors. theta energy: -73.216
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: 4
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -997.527035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.527035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.446649 (E_RNA)
where:
Base-Base interactions energy: -656.945
where: short stacking energy: -274.037
Base-Backbone interact. energy: -3.116
local terms energy: -338.386524
where:
bonds (distance) C4'-P energy: -63.177
bonds (distance) P-C4' energy: -72.599
flat angles C4'-P-C4' energy: -82.165
flat angles P-C4'-P energy: -52.955
tors. eta vs tors. theta energy: -67.491
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: 1
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1756.088047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1756.088047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1756.960474 (E_RNA)
where:
Base-Base interactions energy: -1199.107
where: short stacking energy: -531.164
Base-Backbone interact. energy: -1.745
local terms energy: -556.108435
where:
bonds (distance) C4'-P energy: -94.131
bonds (distance) P-C4' energy: -101.497
flat angles C4'-P-C4' energy: -121.462
flat angles P-C4'-P energy: -70.889
tors. eta vs tors. theta energy: -168.130
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -1689.917778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.917778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.659096 (E_RNA)
where:
Base-Base interactions energy: -1156.018
where: short stacking energy: -523.064
Base-Backbone interact. energy: -0.235
local terms energy: -534.405684
where:
bonds (distance) C4'-P energy: -95.175
bonds (distance) P-C4' energy: -87.159
flat angles C4'-P-C4' energy: -112.001
flat angles P-C4'-P energy: -73.661
tors. eta vs tors. theta energy: -166.408
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -1555.741509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.741509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.096057 (E_RNA)
where:
Base-Base interactions energy: -1065.787
where: short stacking energy: -467.771
Base-Backbone interact. energy: -0.069
local terms energy: -491.240285
where:
bonds (distance) C4'-P energy: -92.625
bonds (distance) P-C4' energy: -91.355
flat angles C4'-P-C4' energy: -113.681
flat angles P-C4'-P energy: -60.759
tors. eta vs tors. theta energy: -132.821
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: 4, replica: 2
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -1513.144164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.144164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1515.134517 (E_RNA)
where:
Base-Base interactions energy: -1050.576
where: short stacking energy: -450.566
Base-Backbone interact. energy: -1.610
local terms energy: -462.948634
where:
bonds (distance) C4'-P energy: -71.316
bonds (distance) P-C4' energy: -86.083
flat angles C4'-P-C4' energy: -101.753
flat angles P-C4'-P energy: -71.230
tors. eta vs tors. theta energy: -132.567
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: 5
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -1373.755128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.755128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.773816 (E_RNA)
where:
Base-Base interactions energy: -925.194
where: short stacking energy: -400.398
Base-Backbone interact. energy: 2.503
local terms energy: -453.083083
where:
bonds (distance) C4'-P energy: -88.105
bonds (distance) P-C4' energy: -81.661
flat angles C4'-P-C4' energy: -108.066
flat angles P-C4'-P energy: -64.207
tors. eta vs tors. theta energy: -111.044
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: 6, replica: 3
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -1271.129031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.129031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.857360 (E_RNA)
where:
Base-Base interactions energy: -819.956
where: short stacking energy: -349.622
Base-Backbone interact. energy: -1.050
local terms energy: -450.852138
where:
bonds (distance) C4'-P energy: -91.323
bonds (distance) P-C4' energy: -79.177
flat angles C4'-P-C4' energy: -101.131
flat angles P-C4'-P energy: -73.298
tors. eta vs tors. theta energy: -105.923
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -1187.905214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.905214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.744348 (E_RNA)
where:
Base-Base interactions energy: -771.721
where: short stacking energy: -321.995
Base-Backbone interact. energy: -1.767
local terms energy: -415.256321
where:
bonds (distance) C4'-P energy: -89.802
bonds (distance) P-C4' energy: -91.329
flat angles C4'-P-C4' energy: -90.163
flat angles P-C4'-P energy: -63.301
tors. eta vs tors. theta energy: -80.661
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -1148.946601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.946601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.777790 (E_RNA)
where:
Base-Base interactions energy: -772.470
where: short stacking energy: -319.747
Base-Backbone interact. energy: -0.552
local terms energy: -376.755352
where:
bonds (distance) C4'-P energy: -71.866
bonds (distance) P-C4' energy: -86.304
flat angles C4'-P-C4' energy: -88.922
flat angles P-C4'-P energy: -55.404
tors. eta vs tors. theta energy: -74.260
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: 9, replica: 6
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -1104.222625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.222625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.361660 (E_RNA)
where:
Base-Base interactions energy: -726.858
where: short stacking energy: -313.155
Base-Backbone interact. energy: 0.681
local terms energy: -379.184689
where:
bonds (distance) C4'-P energy: -68.744
bonds (distance) P-C4' energy: -86.582
flat angles C4'-P-C4' energy: -85.056
flat angles P-C4'-P energy: -55.234
tors. eta vs tors. theta energy: -83.568
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: 4
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -1022.987592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.987592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.877319 (E_RNA)
where:
Base-Base interactions energy: -664.202
where: short stacking energy: -288.431
Base-Backbone interact. energy: 0.136
local terms energy: -360.810703
where:
bonds (distance) C4'-P energy: -71.209
bonds (distance) P-C4' energy: -89.417
flat angles C4'-P-C4' energy: -86.630
flat angles P-C4'-P energy: -36.220
tors. eta vs tors. theta energy: -77.335
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: 1, replica: 1
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -1745.343326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1745.343326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.032796 (E_RNA)
where:
Base-Base interactions energy: -1194.249
where: short stacking energy: -519.393
Base-Backbone interact. energy: -1.861
local terms energy: -550.922701
where:
bonds (distance) C4'-P energy: -94.537
bonds (distance) P-C4' energy: -108.992
flat angles C4'-P-C4' energy: -111.767
flat angles P-C4'-P energy: -68.620
tors. eta vs tors. theta energy: -167.006
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -1650.375104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.375104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.823021 (E_RNA)
where:
Base-Base interactions energy: -1124.587
where: short stacking energy: -495.877
Base-Backbone interact. energy: -1.137
local terms energy: -526.099136
where:
bonds (distance) C4'-P energy: -98.766
bonds (distance) P-C4' energy: -99.396
flat angles C4'-P-C4' energy: -98.927
flat angles P-C4'-P energy: -74.122
tors. eta vs tors. theta energy: -154.889
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: 3, replica: 10
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -1531.838893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.838893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.718746 (E_RNA)
where:
Base-Base interactions energy: -1031.871
where: short stacking energy: -464.870
Base-Backbone interact. energy: -0.784
local terms energy: -501.063457
where:
bonds (distance) C4'-P energy: -94.796
bonds (distance) P-C4' energy: -94.054
flat angles C4'-P-C4' energy: -105.127
flat angles P-C4'-P energy: -69.149
tors. eta vs tors. theta energy: -137.938
Dist. restrs. and SS energy: 1.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -1533.208326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.208326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.419340 (E_RNA)
where:
Base-Base interactions energy: -1030.214
where: short stacking energy: -443.611
Base-Backbone interact. energy: -2.340
local terms energy: -501.866159
where:
bonds (distance) C4'-P energy: -85.412
bonds (distance) P-C4' energy: -102.293
flat angles C4'-P-C4' energy: -98.696
flat angles P-C4'-P energy: -83.897
tors. eta vs tors. theta energy: -131.568
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: 5
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -1389.520678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.520678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.562879 (E_RNA)
where:
Base-Base interactions energy: -907.926
where: short stacking energy: -397.236
Base-Backbone interact. energy: -2.355
local terms energy: -480.281638
where:
bonds (distance) C4'-P energy: -91.829
bonds (distance) P-C4' energy: -96.596
flat angles C4'-P-C4' energy: -104.575
flat angles P-C4'-P energy: -69.076
tors. eta vs tors. theta energy: -118.206
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: 3
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -1270.430096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.430096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.654032 (E_RNA)
where:
Base-Base interactions energy: -827.311
where: short stacking energy: -386.433
Base-Backbone interact. energy: -1.421
local terms energy: -443.921805
where:
bonds (distance) C4'-P energy: -89.252
bonds (distance) P-C4' energy: -84.574
flat angles C4'-P-C4' energy: -97.838
flat angles P-C4'-P energy: -64.135
tors. eta vs tors. theta energy: -108.122
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: 7, replica: 8
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -1190.275276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.275276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.402791 (E_RNA)
where:
Base-Base interactions energy: -791.872
where: short stacking energy: -337.710
Base-Backbone interact. energy: 0.924
local terms energy: -401.454461
where:
bonds (distance) C4'-P energy: -84.803
bonds (distance) P-C4' energy: -75.906
flat angles C4'-P-C4' energy: -87.008
flat angles P-C4'-P energy: -58.093
tors. eta vs tors. theta energy: -95.644
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: 8, replica: 9
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -1149.868039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.868039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.264620 (E_RNA)
where:
Base-Base interactions energy: -751.245
where: short stacking energy: -335.909
Base-Backbone interact. energy: 0.086
local terms energy: -401.106278
where:
bonds (distance) C4'-P energy: -87.072
bonds (distance) P-C4' energy: -76.301
flat angles C4'-P-C4' energy: -84.611
flat angles P-C4'-P energy: -49.124
tors. eta vs tors. theta energy: -103.998
Dist. restrs. and SS energy: 2.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -1084.775884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.775884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.101055 (E_RNA)
where:
Base-Base interactions energy: -732.599
where: short stacking energy: -305.153
Base-Backbone interact. energy: 13.118
local terms energy: -366.619706
where:
bonds (distance) C4'-P energy: -67.745
bonds (distance) P-C4' energy: -86.167
flat angles C4'-P-C4' energy: -82.472
flat angles P-C4'-P energy: -61.802
tors. eta vs tors. theta energy: -68.435
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: 4
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -1000.951946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.951946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.565751 (E_RNA)
where:
Base-Base interactions energy: -654.087
where: short stacking energy: -292.739
Base-Backbone interact. energy: -1.210
local terms energy: -347.269051
where:
bonds (distance) C4'-P energy: -77.015
bonds (distance) P-C4' energy: -76.497
flat angles C4'-P-C4' energy: -70.499
flat angles P-C4'-P energy: -51.805
tors. eta vs tors. theta energy: -71.453
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: 1, replica: 1
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1746.796006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1746.796006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.660311 (E_RNA)
where:
Base-Base interactions energy: -1184.720
where: short stacking energy: -492.157
Base-Backbone interact. energy: -0.746
local terms energy: -562.193643
where:
bonds (distance) C4'-P energy: -102.317
bonds (distance) P-C4' energy: -101.885
flat angles C4'-P-C4' energy: -113.805
flat angles P-C4'-P energy: -78.172
tors. eta vs tors. theta energy: -166.015
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: 2, replica: 7
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -1653.725213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.725213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.662231 (E_RNA)
where:
Base-Base interactions energy: -1119.839
where: short stacking energy: -484.974
Base-Backbone interact. energy: -1.895
local terms energy: -533.928469
where:
bonds (distance) C4'-P energy: -90.814
bonds (distance) P-C4' energy: -105.592
flat angles C4'-P-C4' energy: -109.097
flat angles P-C4'-P energy: -75.568
tors. eta vs tors. theta energy: -152.858
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: 3, replica: 2
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -1575.239352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.239352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.870529 (E_RNA)
where:
Base-Base interactions energy: -1077.051
where: short stacking energy: -449.850
Base-Backbone interact. energy: -4.719
local terms energy: -495.100364
where:
bonds (distance) C4'-P energy: -87.686
bonds (distance) P-C4' energy: -90.109
flat angles C4'-P-C4' energy: -103.113
flat angles P-C4'-P energy: -77.617
tors. eta vs tors. theta energy: -136.575
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: 10
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -1512.553272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.553272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.365271 (E_RNA)
where:
Base-Base interactions energy: -1006.745
where: short stacking energy: -431.740
Base-Backbone interact. energy: -0.457
local terms energy: -506.163051
where:
bonds (distance) C4'-P energy: -92.098
bonds (distance) P-C4' energy: -94.574
flat angles C4'-P-C4' energy: -110.293
flat angles P-C4'-P energy: -62.865
tors. eta vs tors. theta energy: -146.334
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: 5, replica: 5
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -1374.056753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.056753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.588835 (E_RNA)
where:
Base-Base interactions energy: -904.450
where: short stacking energy: -413.741
Base-Backbone interact. energy: 1.885
local terms energy: -473.024220
where:
bonds (distance) C4'-P energy: -92.175
bonds (distance) P-C4' energy: -82.112
flat angles C4'-P-C4' energy: -98.937
flat angles P-C4'-P energy: -66.732
tors. eta vs tors. theta energy: -133.069
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: 6, replica: 3
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -1275.150554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.150554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.968388 (E_RNA)
where:
Base-Base interactions energy: -832.719
where: short stacking energy: -365.814
Base-Backbone interact. energy: -0.932
local terms energy: -442.317286
where:
bonds (distance) C4'-P energy: -89.281
bonds (distance) P-C4' energy: -82.715
flat angles C4'-P-C4' energy: -94.294
flat angles P-C4'-P energy: -59.400
tors. eta vs tors. theta energy: -116.627
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: 7, replica: 8
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -1182.526444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.526444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.462620 (E_RNA)
where:
Base-Base interactions energy: -777.926
where: short stacking energy: -325.243
Base-Backbone interact. energy: -0.865
local terms energy: -404.671114
where:
bonds (distance) C4'-P energy: -96.802
bonds (distance) P-C4' energy: -70.979
flat angles C4'-P-C4' energy: -94.646
flat angles P-C4'-P energy: -58.821
tors. eta vs tors. theta energy: -83.423
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: 9
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -1158.892990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.892990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.521160 (E_RNA)
where:
Base-Base interactions energy: -748.031
where: short stacking energy: -331.403
Base-Backbone interact. energy: -0.737
local terms energy: -410.753803
where:
bonds (distance) C4'-P energy: -79.925
bonds (distance) P-C4' energy: -86.387
flat angles C4'-P-C4' energy: -101.853
flat angles P-C4'-P energy: -55.716
tors. eta vs tors. theta energy: -86.872
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: 6
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -1080.917776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.917776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.619300 (E_RNA)
where:
Base-Base interactions energy: -734.430
where: short stacking energy: -322.835
Base-Backbone interact. energy: 3.543
local terms energy: -351.733023
where:
bonds (distance) C4'-P energy: -77.064
bonds (distance) P-C4' energy: -65.320
flat angles C4'-P-C4' energy: -82.725
flat angles P-C4'-P energy: -45.436
tors. eta vs tors. theta energy: -81.187
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: 4
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -1013.008466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.008466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.145277 (E_RNA)
where:
Base-Base interactions energy: -690.148
where: short stacking energy: -295.453
Base-Backbone interact. energy: -0.436
local terms energy: -324.561361
where:
bonds (distance) C4'-P energy: -69.457
bonds (distance) P-C4' energy: -68.517
flat angles C4'-P-C4' energy: -78.764
flat angles P-C4'-P energy: -45.345
tors. eta vs tors. theta energy: -62.478
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: 1, replica: 1
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -1780.718125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1780.718125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1781.879166 (E_RNA)
where:
Base-Base interactions energy: -1248.974
where: short stacking energy: -529.970
Base-Backbone interact. energy: -3.224
local terms energy: -529.681295
where:
bonds (distance) C4'-P energy: -91.353
bonds (distance) P-C4' energy: -92.621
flat angles C4'-P-C4' energy: -111.977
flat angles P-C4'-P energy: -69.225
tors. eta vs tors. theta energy: -164.507
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: 7
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -1644.970851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.970851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.624053 (E_RNA)
where:
Base-Base interactions energy: -1130.840
where: short stacking energy: -520.352
Base-Backbone interact. energy: -0.956
local terms energy: -513.827962
where:
bonds (distance) C4'-P energy: -79.924
bonds (distance) P-C4' energy: -93.416
flat angles C4'-P-C4' energy: -101.472
flat angles P-C4'-P energy: -80.937
tors. eta vs tors. theta energy: -158.079
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -1617.194427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1617.194427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.880963 (E_RNA)
where:
Base-Base interactions energy: -1096.994
where: short stacking energy: -482.473
Base-Backbone interact. energy: -0.092
local terms energy: -521.795065
where:
bonds (distance) C4'-P energy: -87.762
bonds (distance) P-C4' energy: -95.715
flat angles C4'-P-C4' energy: -108.413
flat angles P-C4'-P energy: -81.276
tors. eta vs tors. theta energy: -148.630
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: 4, replica: 10
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -1499.373159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.373159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.609106 (E_RNA)
where:
Base-Base interactions energy: -990.894
where: short stacking energy: -444.550
Base-Backbone interact. energy: -1.215
local terms energy: -508.499288
where:
bonds (distance) C4'-P energy: -91.069
bonds (distance) P-C4' energy: -90.625
flat angles C4'-P-C4' energy: -107.239
flat angles P-C4'-P energy: -75.409
tors. eta vs tors. theta energy: -144.158
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -1433.303727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.303727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.957395 (E_RNA)
where:
Base-Base interactions energy: -953.762
where: short stacking energy: -409.524
Base-Backbone interact. energy: 1.743
local terms energy: -481.938341
where:
bonds (distance) C4'-P energy: -88.610
bonds (distance) P-C4' energy: -97.502
flat angles C4'-P-C4' energy: -94.665
flat angles P-C4'-P energy: -74.011
tors. eta vs tors. theta energy: -127.150
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: 6, replica: 3
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -1276.438733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.438733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.761404 (E_RNA)
where:
Base-Base interactions energy: -853.379
where: short stacking energy: -395.277
Base-Backbone interact. energy: -0.174
local terms energy: -424.208690
where:
bonds (distance) C4'-P energy: -65.538
bonds (distance) P-C4' energy: -81.344
flat angles C4'-P-C4' energy: -104.733
flat angles P-C4'-P energy: -68.601
tors. eta vs tors. theta energy: -103.991
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: 7, replica: 8
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -1171.323541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.323541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.853770 (E_RNA)
where:
Base-Base interactions energy: -775.754
where: short stacking energy: -333.715
Base-Backbone interact. energy: -1.290
local terms energy: -395.810370
where:
bonds (distance) C4'-P energy: -80.236
bonds (distance) P-C4' energy: -82.924
flat angles C4'-P-C4' energy: -88.671
flat angles P-C4'-P energy: -54.544
tors. eta vs tors. theta energy: -89.434
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: 8, replica: 9
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -1137.435332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.435332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.686546 (E_RNA)
where:
Base-Base interactions energy: -748.649
where: short stacking energy: -325.049
Base-Backbone interact. energy: -2.492
local terms energy: -387.545521
where:
bonds (distance) C4'-P energy: -72.024
bonds (distance) P-C4' energy: -84.078
flat angles C4'-P-C4' energy: -84.861
flat angles P-C4'-P energy: -58.036
tors. eta vs tors. theta energy: -88.547
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: 249
Temperature: 1.300000
Total energy: -1085.626651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.626651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.027110 (E_RNA)
where:
Base-Base interactions energy: -720.766
where: short stacking energy: -319.815
Base-Backbone interact. energy: 0.750
local terms energy: -368.011572
where:
bonds (distance) C4'-P energy: -72.565
bonds (distance) P-C4' energy: -87.493
flat angles C4'-P-C4' energy: -84.340
flat angles P-C4'-P energy: -43.943
tors. eta vs tors. theta energy: -79.670
Dist. restrs. and SS energy: 2.400 (S_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: 249
Temperature: 1.350000
Total energy: -997.887807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.887807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.119239 (E_RNA)
where:
Base-Base interactions energy: -667.057
where: short stacking energy: -286.222
Base-Backbone interact. energy: -1.053
local terms energy: -331.009510
where:
bonds (distance) C4'-P energy: -94.020
bonds (distance) P-C4' energy: -72.166
flat angles C4'-P-C4' energy: -68.686
flat angles P-C4'-P energy: -38.124
tors. eta vs tors. theta energy: -58.014
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: 1, replica: 1
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -1781.597785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1781.597785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1782.889361 (E_RNA)
where:
Base-Base interactions energy: -1246.968
where: short stacking energy: -529.203
Base-Backbone interact. energy: -2.376
local terms energy: -533.544643
where:
bonds (distance) C4'-P energy: -80.573
bonds (distance) P-C4' energy: -104.302
flat angles C4'-P-C4' energy: -115.466
flat angles P-C4'-P energy: -68.320
tors. eta vs tors. theta energy: -164.883
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: 2, replica: 7
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -1629.228239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.228239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.073012 (E_RNA)
where:
Base-Base interactions energy: -1098.978
where: short stacking energy: -485.675
Base-Backbone interact. energy: -3.261
local terms energy: -527.834500
where:
bonds (distance) C4'-P energy: -95.258
bonds (distance) P-C4' energy: -89.570
flat angles C4'-P-C4' energy: -115.936
flat angles P-C4'-P energy: -68.137
tors. eta vs tors. theta energy: -158.933
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: 250
Temperature: 1.000000
Total energy: -1543.545041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.545041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.287262 (E_RNA)
where:
Base-Base interactions energy: -1032.636
where: short stacking energy: -450.321
Base-Backbone interact. energy: -1.752
local terms energy: -509.898925
where:
bonds (distance) C4'-P energy: -94.599
bonds (distance) P-C4' energy: -99.067
flat angles C4'-P-C4' energy: -107.759
flat angles P-C4'-P energy: -65.238
tors. eta vs tors. theta energy: -143.236
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -1519.272167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.272167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.469054 (E_RNA)
where:
Base-Base interactions energy: -1034.758
where: short stacking energy: -455.786
Base-Backbone interact. energy: -1.488
local terms energy: -484.223439
where:
bonds (distance) C4'-P energy: -80.073
bonds (distance) P-C4' energy: -84.358
flat angles C4'-P-C4' energy: -108.280
flat angles P-C4'-P energy: -68.556
tors. eta vs tors. theta energy: -142.956
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: 5, replica: 5
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -1420.911119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.911119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.436835 (E_RNA)
where:
Base-Base interactions energy: -951.992
where: short stacking energy: -402.631
Base-Backbone interact. energy: 1.182
local terms energy: -471.627241
where:
bonds (distance) C4'-P energy: -91.594
bonds (distance) P-C4' energy: -98.828
flat angles C4'-P-C4' energy: -99.117
flat angles P-C4'-P energy: -58.808
tors. eta vs tors. theta energy: -123.281
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: 6, replica: 3
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -1292.905936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.905936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.275359 (E_RNA)
where:
Base-Base interactions energy: -862.921
where: short stacking energy: -382.184
Base-Backbone interact. energy: -2.577
local terms energy: -428.776918
where:
bonds (distance) C4'-P energy: -87.245
bonds (distance) P-C4' energy: -79.935
flat angles C4'-P-C4' energy: -98.890
flat angles P-C4'-P energy: -58.505
tors. eta vs tors. theta energy: -104.202
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -1186.491703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.491703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.687492 (E_RNA)
where:
Base-Base interactions energy: -767.631
where: short stacking energy: -361.064
Base-Backbone interact. energy: -0.518
local terms energy: -419.538821
where:
bonds (distance) C4'-P energy: -84.796
bonds (distance) P-C4' energy: -90.942
flat angles C4'-P-C4' energy: -81.630
flat angles P-C4'-P energy: -65.672
tors. eta vs tors. theta energy: -96.499
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: 8, replica: 9
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -1156.711741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.711741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.817308 (E_RNA)
where:
Base-Base interactions energy: -761.963
where: short stacking energy: -332.704
Base-Backbone interact. energy: -0.763
local terms energy: -396.091064
where:
bonds (distance) C4'-P energy: -86.869
bonds (distance) P-C4' energy: -77.760
flat angles C4'-P-C4' energy: -74.057
flat angles P-C4'-P energy: -58.048
tors. eta vs tors. theta energy: -99.358
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: 9, replica: 6
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -1083.762351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.762351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.465539 (E_RNA)
where:
Base-Base interactions energy: -716.216
where: short stacking energy: -304.754
Base-Backbone interact. energy: -2.864
local terms energy: -365.385404
where:
bonds (distance) C4'-P energy: -74.182
bonds (distance) P-C4' energy: -68.199
flat angles C4'-P-C4' energy: -83.244
flat angles P-C4'-P energy: -58.922
tors. eta vs tors. theta energy: -80.838
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: 10, replica: 4
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -989.596694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.596694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.067887 (E_RNA)
where:
Base-Base interactions energy: -652.778
where: short stacking energy: -273.351
Base-Backbone interact. energy: 2.020
local terms energy: -344.309145
where:
bonds (distance) C4'-P energy: -82.080
bonds (distance) P-C4' energy: -90.332
flat angles C4'-P-C4' energy: -59.362
flat angles P-C4'-P energy: -51.692
tors. eta vs tors. theta energy: -60.843
Dist. restrs. and SS energy: 5.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -1791.689961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1791.689961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1792.233830 (E_RNA)
where:
Base-Base interactions energy: -1243.195
where: short stacking energy: -510.395
Base-Backbone interact. energy: -1.636
local terms energy: -547.401983
where:
bonds (distance) C4'-P energy: -105.421
bonds (distance) P-C4' energy: -101.818
flat angles C4'-P-C4' energy: -107.236
flat angles P-C4'-P energy: -76.392
tors. eta vs tors. theta energy: -156.534
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: 7
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -1616.707279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.707279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.997088 (E_RNA)
where:
Base-Base interactions energy: -1094.207
where: short stacking energy: -489.717
Base-Backbone interact. energy: -0.961
local terms energy: -522.829534
where:
bonds (distance) C4'-P energy: -106.193
bonds (distance) P-C4' energy: -90.473
flat angles C4'-P-C4' energy: -101.021
flat angles P-C4'-P energy: -70.760
tors. eta vs tors. theta energy: -154.383
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: 3, replica: 10
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -1579.148587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.148587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.471281 (E_RNA)
where:
Base-Base interactions energy: -1061.752
where: short stacking energy: -466.884
Base-Backbone interact. energy: -1.309
local terms energy: -517.409774
where:
bonds (distance) C4'-P energy: -96.086
bonds (distance) P-C4' energy: -93.609
flat angles C4'-P-C4' energy: -108.623
flat angles P-C4'-P energy: -80.709
tors. eta vs tors. theta energy: -138.382
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: 4, replica: 2
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -1492.589279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.589279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.824057 (E_RNA)
where:
Base-Base interactions energy: -1016.334
where: short stacking energy: -444.062
Base-Backbone interact. energy: -1.490
local terms energy: -476.000095
where:
bonds (distance) C4'-P energy: -93.839
bonds (distance) P-C4' energy: -80.706
flat angles C4'-P-C4' energy: -95.792
flat angles P-C4'-P energy: -64.882
tors. eta vs tors. theta energy: -140.781
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: 5
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -1382.441953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.441953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.291115 (E_RNA)
where:
Base-Base interactions energy: -940.856
where: short stacking energy: -385.350
Base-Backbone interact. energy: 1.232
local terms energy: -443.667707
where:
bonds (distance) C4'-P energy: -91.492
bonds (distance) P-C4' energy: -79.539
flat angles C4'-P-C4' energy: -94.087
flat angles P-C4'-P energy: -56.146
tors. eta vs tors. theta energy: -122.404
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: 6, replica: 3
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -1307.635027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.635027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.360007 (E_RNA)
where:
Base-Base interactions energy: -887.961
where: short stacking energy: -384.523
Base-Backbone interact. energy: -1.654
local terms energy: -418.745031
where:
bonds (distance) C4'-P energy: -91.206
bonds (distance) P-C4' energy: -78.191
flat angles C4'-P-C4' energy: -86.703
flat angles P-C4'-P energy: -55.259
tors. eta vs tors. theta energy: -107.386
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: 7, replica: 8
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -1183.175495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.175495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.399640 (E_RNA)
where:
Base-Base interactions energy: -788.481
where: short stacking energy: -352.661
Base-Backbone interact. energy: -0.070
local terms energy: -397.848815
where:
bonds (distance) C4'-P energy: -65.942
bonds (distance) P-C4' energy: -94.577
flat angles C4'-P-C4' energy: -88.382
flat angles P-C4'-P energy: -56.787
tors. eta vs tors. theta energy: -92.161
Dist. restrs. and SS energy: 3.224 (S_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: 251
Temperature: 1.250000
Total energy: -1151.775922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.775922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.359279 (E_RNA)
where:
Base-Base interactions energy: -781.005
where: short stacking energy: -333.126
Base-Backbone interact. energy: -1.342
local terms energy: -371.012042
where:
bonds (distance) C4'-P energy: -71.923
bonds (distance) P-C4' energy: -78.416
flat angles C4'-P-C4' energy: -81.537
flat angles P-C4'-P energy: -53.975
tors. eta vs tors. theta energy: -85.162
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: 9, replica: 6
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -1062.963783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.963783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.343607 (E_RNA)
where:
Base-Base interactions energy: -691.883
where: short stacking energy: -282.485
Base-Backbone interact. energy: -0.924
local terms energy: -371.536933
where:
bonds (distance) C4'-P energy: -71.701
bonds (distance) P-C4' energy: -87.180
flat angles C4'-P-C4' energy: -86.776
flat angles P-C4'-P energy: -55.068
tors. eta vs tors. theta energy: -70.812
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: 4
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -1022.188904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.188904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.617657 (E_RNA)
where:
Base-Base interactions energy: -668.662
where: short stacking energy: -294.772
Base-Backbone interact. energy: -0.209
local terms energy: -354.746277
where:
bonds (distance) C4'-P energy: -75.350
bonds (distance) P-C4' energy: -67.882
flat angles C4'-P-C4' energy: -75.323
flat angles P-C4'-P energy: -60.932
tors. eta vs tors. theta energy: -75.260
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: 1, replica: 1
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -1771.532608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1771.532608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1772.186634 (E_RNA)
where:
Base-Base interactions energy: -1228.856
where: short stacking energy: -532.477
Base-Backbone interact. energy: -2.272
local terms energy: -541.058218
where:
bonds (distance) C4'-P energy: -95.552
bonds (distance) P-C4' energy: -96.397
flat angles C4'-P-C4' energy: -103.122
flat angles P-C4'-P energy: -82.249
tors. eta vs tors. theta energy: -163.739
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: 7
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -1617.504705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1617.504705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.865382 (E_RNA)
where:
Base-Base interactions energy: -1093.333
where: short stacking energy: -458.909
Base-Backbone interact. energy: -2.425
local terms energy: -523.106984
where:
bonds (distance) C4'-P energy: -96.337
bonds (distance) P-C4' energy: -97.554
flat angles C4'-P-C4' energy: -105.742
flat angles P-C4'-P energy: -73.726
tors. eta vs tors. theta energy: -149.748
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: 3, replica: 10
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -1592.408622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.408622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.815341 (E_RNA)
where:
Base-Base interactions energy: -1086.847
where: short stacking energy: -465.339
Base-Backbone interact. energy: -1.547
local terms energy: -505.421623
where:
bonds (distance) C4'-P energy: -88.949
bonds (distance) P-C4' energy: -93.279
flat angles C4'-P-C4' energy: -103.021
flat angles P-C4'-P energy: -72.303
tors. eta vs tors. theta energy: -147.870
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: 2
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -1491.148028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1491.148028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.226437 (E_RNA)
where:
Base-Base interactions energy: -1008.518
where: short stacking energy: -460.839
Base-Backbone interact. energy: -1.353
local terms energy: -483.355961
where:
bonds (distance) C4'-P energy: -79.114
bonds (distance) P-C4' energy: -99.245
flat angles C4'-P-C4' energy: -104.161
flat angles P-C4'-P energy: -58.844
tors. eta vs tors. theta energy: -141.992
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: 5, replica: 5
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -1373.226952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.226952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.909980 (E_RNA)
where:
Base-Base interactions energy: -902.621
where: short stacking energy: -406.436
Base-Backbone interact. energy: 4.409
local terms energy: -475.697515
where:
bonds (distance) C4'-P energy: -87.938
bonds (distance) P-C4' energy: -95.159
flat angles C4'-P-C4' energy: -95.351
flat angles P-C4'-P energy: -66.829
tors. eta vs tors. theta energy: -130.420
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: 6, replica: 3
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -1293.029930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.029930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.299183 (E_RNA)
where:
Base-Base interactions energy: -879.839
where: short stacking energy: -378.315
Base-Backbone interact. energy: -0.581
local terms energy: -413.879531
where:
bonds (distance) C4'-P energy: -85.689
bonds (distance) P-C4' energy: -82.914
flat angles C4'-P-C4' energy: -88.997
flat angles P-C4'-P energy: -59.519
tors. eta vs tors. theta energy: -96.761
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: 7, replica: 8
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -1193.383841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.383841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.357046 (E_RNA)
where:
Base-Base interactions energy: -796.514
where: short stacking energy: -353.100
Base-Backbone interact. energy: -0.473
local terms energy: -398.370103
where:
bonds (distance) C4'-P energy: -67.689
bonds (distance) P-C4' energy: -88.120
flat angles C4'-P-C4' energy: -82.236
flat angles P-C4'-P energy: -57.645
tors. eta vs tors. theta energy: -102.680
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: 9
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -1121.002003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.002003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.861866 (E_RNA)
where:
Base-Base interactions energy: -715.170
where: short stacking energy: -318.784
Base-Backbone interact. energy: -1.773
local terms energy: -405.918740
where:
bonds (distance) C4'-P energy: -91.713
bonds (distance) P-C4' energy: -88.568
flat angles C4'-P-C4' energy: -85.692
flat angles P-C4'-P energy: -46.769
tors. eta vs tors. theta energy: -93.177
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: 4
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -1077.051769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.051769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.802382 (E_RNA)
where:
Base-Base interactions energy: -678.499
where: short stacking energy: -278.281
Base-Backbone interact. energy: -1.348
local terms energy: -398.954696
where:
bonds (distance) C4'-P energy: -87.441
bonds (distance) P-C4' energy: -77.532
flat angles C4'-P-C4' energy: -97.863
flat angles P-C4'-P energy: -62.580
tors. eta vs tors. theta energy: -73.540
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -1058.664388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.664388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.263918 (E_RNA)
where:
Base-Base interactions energy: -702.469
where: short stacking energy: -289.077
Base-Backbone interact. energy: -1.999
local terms energy: -355.795992
where:
bonds (distance) C4'-P energy: -75.600
bonds (distance) P-C4' energy: -72.598
flat angles C4'-P-C4' energy: -85.390
flat angles P-C4'-P energy: -52.385
tors. eta vs tors. theta energy: -69.822
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: 1, replica: 1
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -1782.716827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1782.716827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1784.268777 (E_RNA)
where:
Base-Base interactions energy: -1234.393
where: short stacking energy: -511.414
Base-Backbone interact. energy: -4.044
local terms energy: -545.832657
where:
bonds (distance) C4'-P energy: -110.588
bonds (distance) P-C4' energy: -97.135
flat angles C4'-P-C4' energy: -113.514
flat angles P-C4'-P energy: -65.626
tors. eta vs tors. theta energy: -158.970
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: 7
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -1631.034572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1631.034572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.954599 (E_RNA)
where:
Base-Base interactions energy: -1101.651
where: short stacking energy: -468.168
Base-Backbone interact. energy: -2.919
local terms energy: -527.384529
where:
bonds (distance) C4'-P energy: -96.322
bonds (distance) P-C4' energy: -100.831
flat angles C4'-P-C4' energy: -102.248
flat angles P-C4'-P energy: -73.859
tors. eta vs tors. theta energy: -154.125
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: 3, replica: 10
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -1561.664650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.664650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.900365 (E_RNA)
where:
Base-Base interactions energy: -1059.899
where: short stacking energy: -437.457
Base-Backbone interact. energy: 0.353
local terms energy: -503.354404
where:
bonds (distance) C4'-P energy: -92.159
bonds (distance) P-C4' energy: -89.455
flat angles C4'-P-C4' energy: -104.754
flat angles P-C4'-P energy: -74.090
tors. eta vs tors. theta energy: -142.896
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: 4, replica: 2
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -1517.803873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.803873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.730938 (E_RNA)
where:
Base-Base interactions energy: -1007.582
where: short stacking energy: -447.931
Base-Backbone interact. energy: 0.371
local terms energy: -512.520622
where:
bonds (distance) C4'-P energy: -85.431
bonds (distance) P-C4' energy: -105.807
flat angles C4'-P-C4' energy: -102.934
flat angles P-C4'-P energy: -72.472
tors. eta vs tors. theta energy: -145.877
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: 5
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -1394.900677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.900677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1395.966544 (E_RNA)
where:
Base-Base interactions energy: -922.273
where: short stacking energy: -405.641
Base-Backbone interact. energy: -0.350
local terms energy: -473.343254
where:
bonds (distance) C4'-P energy: -98.979
bonds (distance) P-C4' energy: -90.667
flat angles C4'-P-C4' energy: -95.865
flat angles P-C4'-P energy: -59.856
tors. eta vs tors. theta energy: -127.976
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -1320.044625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.044625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.604883 (E_RNA)
where:
Base-Base interactions energy: -901.825
where: short stacking energy: -372.134
Base-Backbone interact. energy: 4.200
local terms energy: -423.979406
where:
bonds (distance) C4'-P energy: -87.673
bonds (distance) P-C4' energy: -88.698
flat angles C4'-P-C4' energy: -84.394
flat angles P-C4'-P energy: -62.746
tors. eta vs tors. theta energy: -100.469
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: 7, replica: 8
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -1209.574129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.574129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.357088 (E_RNA)
where:
Base-Base interactions energy: -807.559
where: short stacking energy: -347.090
Base-Backbone interact. energy: -1.238
local terms energy: -402.559889
where:
bonds (distance) C4'-P energy: -74.053
bonds (distance) P-C4' energy: -78.460
flat angles C4'-P-C4' energy: -90.327
flat angles P-C4'-P energy: -60.212
tors. eta vs tors. theta energy: -99.509
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: 8, replica: 4
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -1157.916960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.916960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.268819 (E_RNA)
where:
Base-Base interactions energy: -758.848
where: short stacking energy: -340.728
Base-Backbone interact. energy: 0.264
local terms energy: -401.685236
where:
bonds (distance) C4'-P energy: -91.380
bonds (distance) P-C4' energy: -78.744
flat angles C4'-P-C4' energy: -89.787
flat angles P-C4'-P energy: -50.846
tors. eta vs tors. theta energy: -90.928
Dist. restrs. and SS energy: 2.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -1089.844566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.844566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.617603 (E_RNA)
where:
Base-Base interactions energy: -733.902
where: short stacking energy: -300.093
Base-Backbone interact. energy: -2.304
local terms energy: -354.412232
where:
bonds (distance) C4'-P energy: -74.461
bonds (distance) P-C4' energy: -80.327
flat angles C4'-P-C4' energy: -65.565
flat angles P-C4'-P energy: -44.829
tors. eta vs tors. theta energy: -89.229
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: 253
Temperature: 1.350000
Total energy: -1074.168621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.168621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.658245 (E_RNA)
where:
Base-Base interactions energy: -692.814
where: short stacking energy: -305.182
Base-Backbone interact. energy: -1.287
local terms energy: -382.557312
where:
bonds (distance) C4'-P energy: -82.508
bonds (distance) P-C4' energy: -72.288
flat angles C4'-P-C4' energy: -88.576
flat angles P-C4'-P energy: -51.263
tors. eta vs tors. theta energy: -87.924
Dist. restrs. and SS energy: 2.490 (S_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: 254
Temperature: 0.900000
Total energy: -1785.934750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1785.934750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1786.926263 (E_RNA)
where:
Base-Base interactions energy: -1248.557
where: short stacking energy: -526.452
Base-Backbone interact. energy: 1.681
local terms energy: -540.050005
where:
bonds (distance) C4'-P energy: -96.962
bonds (distance) P-C4' energy: -93.392
flat angles C4'-P-C4' energy: -104.045
flat angles P-C4'-P energy: -82.288
tors. eta vs tors. theta energy: -163.364
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: 2, replica: 7
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -1635.625054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.625054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.573345 (E_RNA)
where:
Base-Base interactions energy: -1105.132
where: short stacking energy: -466.970
Base-Backbone interact. energy: -1.981
local terms energy: -530.460443
where:
bonds (distance) C4'-P energy: -90.601
bonds (distance) P-C4' energy: -104.948
flat angles C4'-P-C4' energy: -113.600
flat angles P-C4'-P energy: -78.042
tors. eta vs tors. theta energy: -143.269
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: 3, replica: 10
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -1594.772648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.772648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1595.768092 (E_RNA)
where:
Base-Base interactions energy: -1084.334
where: short stacking energy: -476.648
Base-Backbone interact. energy: -1.228
local terms energy: -510.205653
where:
bonds (distance) C4'-P energy: -94.504
bonds (distance) P-C4' energy: -89.929
flat angles C4'-P-C4' energy: -106.339
flat angles P-C4'-P energy: -73.764
tors. eta vs tors. theta energy: -145.669
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: 4, replica: 2
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -1469.634428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1469.634428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1470.543691 (E_RNA)
where:
Base-Base interactions energy: -995.829
where: short stacking energy: -436.636
Base-Backbone interact. energy: 0.904
local terms energy: -475.618458
where:
bonds (distance) C4'-P energy: -93.932
bonds (distance) P-C4' energy: -82.110
flat angles C4'-P-C4' energy: -98.292
flat angles P-C4'-P energy: -67.354
tors. eta vs tors. theta energy: -133.931
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: 5
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -1424.976907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1424.976907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1427.423049 (E_RNA)
where:
Base-Base interactions energy: -961.408
where: short stacking energy: -417.845
Base-Backbone interact. energy: -0.642
local terms energy: -465.373350
where:
bonds (distance) C4'-P energy: -83.870
bonds (distance) P-C4' energy: -92.978
flat angles C4'-P-C4' energy: -98.378
flat angles P-C4'-P energy: -57.736
tors. eta vs tors. theta energy: -132.411
Dist. restrs. and SS energy: 2.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -1298.967763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.967763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.364392 (E_RNA)
where:
Base-Base interactions energy: -891.043
where: short stacking energy: -388.251
Base-Backbone interact. energy: 0.075
local terms energy: -409.396964
where:
bonds (distance) C4'-P energy: -67.688
bonds (distance) P-C4' energy: -100.461
flat angles C4'-P-C4' energy: -91.110
flat angles P-C4'-P energy: -51.435
tors. eta vs tors. theta energy: -98.703
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: 7, replica: 8
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -1207.501569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.501569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.567551 (E_RNA)
where:
Base-Base interactions energy: -798.274
where: short stacking energy: -342.870
Base-Backbone interact. energy: 1.115
local terms energy: -411.408731
where:
bonds (distance) C4'-P energy: -83.027
bonds (distance) P-C4' energy: -93.124
flat angles C4'-P-C4' energy: -91.562
flat angles P-C4'-P energy: -62.060
tors. eta vs tors. theta energy: -81.636
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: 8, replica: 4
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -1124.573143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.573143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.807428 (E_RNA)
where:
Base-Base interactions energy: -734.923
where: short stacking energy: -333.998
Base-Backbone interact. energy: -0.767
local terms energy: -390.117569
where:
bonds (distance) C4'-P energy: -77.631
bonds (distance) P-C4' energy: -77.795
flat angles C4'-P-C4' energy: -90.287
flat angles P-C4'-P energy: -58.196
tors. eta vs tors. theta energy: -86.209
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -1099.210450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.210450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.027362 (E_RNA)
where:
Base-Base interactions energy: -718.650
where: short stacking energy: -311.002
Base-Backbone interact. energy: -1.120
local terms energy: -381.256844
where:
bonds (distance) C4'-P energy: -83.087
bonds (distance) P-C4' energy: -96.858
flat angles C4'-P-C4' energy: -82.127
flat angles P-C4'-P energy: -48.801
tors. eta vs tors. theta energy: -70.384
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: 10, replica: 6
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -1064.670030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.670030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.617291 (E_RNA)
where:
Base-Base interactions energy: -703.627
where: short stacking energy: -288.947
Base-Backbone interact. energy: -0.456
local terms energy: -361.534840
where:
bonds (distance) C4'-P energy: -89.633
bonds (distance) P-C4' energy: -82.521
flat angles C4'-P-C4' energy: -73.866
flat angles P-C4'-P energy: -45.116
tors. eta vs tors. theta energy: -70.399
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: 1
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -1784.036041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1784.036041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1784.736581 (E_RNA)
where:
Base-Base interactions energy: -1237.081
where: short stacking energy: -526.624
Base-Backbone interact. energy: -2.326
local terms energy: -545.330205
where:
bonds (distance) C4'-P energy: -83.579
bonds (distance) P-C4' energy: -97.377
flat angles C4'-P-C4' energy: -107.095
flat angles P-C4'-P energy: -88.177
tors. eta vs tors. theta energy: -169.102
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -1628.588992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.588992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.092886 (E_RNA)
where:
Base-Base interactions energy: -1107.575
where: short stacking energy: -484.677
Base-Backbone interact. energy: 3.312
local terms energy: -524.829079
where:
bonds (distance) C4'-P energy: -91.412
bonds (distance) P-C4' energy: -94.848
flat angles C4'-P-C4' energy: -111.776
flat angles P-C4'-P energy: -78.943
tors. eta vs tors. theta energy: -147.850
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: 3, replica: 10
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -1592.253386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.253386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.434683 (E_RNA)
where:
Base-Base interactions energy: -1082.353
where: short stacking energy: -487.613
Base-Backbone interact. energy: -4.378
local terms energy: -507.703883
where:
bonds (distance) C4'-P energy: -86.578
bonds (distance) P-C4' energy: -83.586
flat angles C4'-P-C4' energy: -103.127
flat angles P-C4'-P energy: -80.324
tors. eta vs tors. theta energy: -154.089
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: 4, replica: 2
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -1448.398816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1448.398816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1450.639540 (E_RNA)
where:
Base-Base interactions energy: -987.343
where: short stacking energy: -421.120
Base-Backbone interact. energy: -0.378
local terms energy: -462.918675
where:
bonds (distance) C4'-P energy: -90.865
bonds (distance) P-C4' energy: -89.988
flat angles C4'-P-C4' energy: -101.071
flat angles P-C4'-P energy: -66.514
tors. eta vs tors. theta energy: -114.480
Dist. restrs. and SS energy: 2.241 (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: 5
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -1402.339547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.339547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.184501 (E_RNA)
where:
Base-Base interactions energy: -910.585
where: short stacking energy: -387.422
Base-Backbone interact. energy: -1.350
local terms energy: -491.250384
where:
bonds (distance) C4'-P energy: -92.066
bonds (distance) P-C4' energy: -102.197
flat angles C4'-P-C4' energy: -98.883
flat angles P-C4'-P energy: -73.080
tors. eta vs tors. theta energy: -125.024
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -1262.223821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.223821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.256882 (E_RNA)
where:
Base-Base interactions energy: -856.031
where: short stacking energy: -354.750
Base-Backbone interact. energy: -1.836
local terms energy: -405.389987
where:
bonds (distance) C4'-P energy: -75.908
bonds (distance) P-C4' energy: -91.437
flat angles C4'-P-C4' energy: -87.150
flat angles P-C4'-P energy: -52.729
tors. eta vs tors. theta energy: -98.167
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: 7, replica: 8
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -1188.655202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.655202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.160670 (E_RNA)
where:
Base-Base interactions energy: -797.220
where: short stacking energy: -349.381
Base-Backbone interact. energy: 1.221
local terms energy: -394.161429
where:
bonds (distance) C4'-P energy: -78.029
bonds (distance) P-C4' energy: -88.422
flat angles C4'-P-C4' energy: -89.629
flat angles P-C4'-P energy: -49.438
tors. eta vs tors. theta energy: -88.643
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: 4
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -1128.349081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.349081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.219847 (E_RNA)
where:
Base-Base interactions energy: -747.016
where: short stacking energy: -335.026
Base-Backbone interact. energy: 4.837
local terms energy: -388.040943
where:
bonds (distance) C4'-P energy: -89.212
bonds (distance) P-C4' energy: -72.357
flat angles C4'-P-C4' energy: -90.965
flat angles P-C4'-P energy: -57.665
tors. eta vs tors. theta energy: -77.842
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: 9, replica: 9
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -1095.864298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.864298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.003879 (E_RNA)
where:
Base-Base interactions energy: -741.278
where: short stacking energy: -311.056
Base-Backbone interact. energy: -1.745
local terms energy: -355.981105
where:
bonds (distance) C4'-P energy: -73.386
bonds (distance) P-C4' energy: -77.989
flat angles C4'-P-C4' energy: -77.657
flat angles P-C4'-P energy: -48.528
tors. eta vs tors. theta energy: -78.421
Dist. restrs. and SS energy: 3.140 (S_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: 255
Temperature: 1.350000
Total energy: -1031.855406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.855406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.948146 (E_RNA)
where:
Base-Base interactions energy: -693.100
where: short stacking energy: -277.854
Base-Backbone interact. energy: 3.450
local terms energy: -344.297994
where:
bonds (distance) C4'-P energy: -80.832
bonds (distance) P-C4' energy: -65.497
flat angles C4'-P-C4' energy: -80.953
flat angles P-C4'-P energy: -47.806
tors. eta vs tors. theta energy: -69.210
Dist. restrs. and SS energy: 2.093 (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: 1
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -1791.901662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1791.901662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1792.615727 (E_RNA)
where:
Base-Base interactions energy: -1249.180
where: short stacking energy: -537.948
Base-Backbone interact. energy: -4.922
local terms energy: -538.513200
where:
bonds (distance) C4'-P energy: -86.794
bonds (distance) P-C4' energy: -99.989
flat angles C4'-P-C4' energy: -105.999
flat angles P-C4'-P energy: -81.760
tors. eta vs tors. theta energy: -163.970
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -1626.476955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.476955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1628.064062 (E_RNA)
where:
Base-Base interactions energy: -1110.948
where: short stacking energy: -499.914
Base-Backbone interact. energy: -0.389
local terms energy: -516.727213
where:
bonds (distance) C4'-P energy: -83.578
bonds (distance) P-C4' energy: -100.756
flat angles C4'-P-C4' energy: -111.304
flat angles P-C4'-P energy: -72.313
tors. eta vs tors. theta energy: -148.776
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: 3, replica: 10
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -1579.442173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.442173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.630366 (E_RNA)
where:
Base-Base interactions energy: -1073.758
where: short stacking energy: -459.555
Base-Backbone interact. energy: -1.874
local terms energy: -504.998621
where:
bonds (distance) C4'-P energy: -87.994
bonds (distance) P-C4' energy: -101.112
flat angles C4'-P-C4' energy: -104.910
flat angles P-C4'-P energy: -68.400
tors. eta vs tors. theta energy: -142.582
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -1453.142373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1453.142373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.948973 (E_RNA)
where:
Base-Base interactions energy: -1000.745
where: short stacking energy: -417.258
Base-Backbone interact. energy: -0.314
local terms energy: -453.889810
where:
bonds (distance) C4'-P energy: -82.081
bonds (distance) P-C4' energy: -81.217
flat angles C4'-P-C4' energy: -102.607
flat angles P-C4'-P energy: -62.122
tors. eta vs tors. theta energy: -125.863
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: 5, replica: 5
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -1384.471792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.471792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.613115 (E_RNA)
where:
Base-Base interactions energy: -931.960
where: short stacking energy: -415.404
Base-Backbone interact. energy: -1.411
local terms energy: -452.241921
where:
bonds (distance) C4'-P energy: -80.333
bonds (distance) P-C4' energy: -91.159
flat angles C4'-P-C4' energy: -95.843
flat angles P-C4'-P energy: -62.525
tors. eta vs tors. theta energy: -122.381
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: 6, replica: 3
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -1241.860360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.860360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.917655 (E_RNA)
where:
Base-Base interactions energy: -832.380
where: short stacking energy: -342.748
Base-Backbone interact. energy: -1.687
local terms energy: -408.850823
where:
bonds (distance) C4'-P energy: -74.099
bonds (distance) P-C4' energy: -89.532
flat angles C4'-P-C4' energy: -102.615
flat angles P-C4'-P energy: -61.721
tors. eta vs tors. theta energy: -80.885
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: 7, replica: 8
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -1222.960017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.960017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.928547 (E_RNA)
where:
Base-Base interactions energy: -814.592
where: short stacking energy: -372.064
Base-Backbone interact. energy: -2.745
local terms energy: -407.591064
where:
bonds (distance) C4'-P energy: -76.351
bonds (distance) P-C4' energy: -70.173
flat angles C4'-P-C4' energy: -87.306
flat angles P-C4'-P energy: -59.295
tors. eta vs tors. theta energy: -114.465
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -1132.096565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.096565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.229006 (E_RNA)
where:
Base-Base interactions energy: -727.570
where: short stacking energy: -316.250
Base-Backbone interact. energy: 2.896
local terms energy: -408.555315
where:
bonds (distance) C4'-P energy: -93.710
bonds (distance) P-C4' energy: -88.722
flat angles C4'-P-C4' energy: -89.990
flat angles P-C4'-P energy: -56.162
tors. eta vs tors. theta energy: -79.971
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -1102.253895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.253895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.727779 (E_RNA)
where:
Base-Base interactions energy: -745.356
where: short stacking energy: -314.627
Base-Backbone interact. energy: -0.969
local terms energy: -357.403030
where:
bonds (distance) C4'-P energy: -62.757
bonds (distance) P-C4' energy: -68.618
flat angles C4'-P-C4' energy: -88.947
flat angles P-C4'-P energy: -54.220
tors. eta vs tors. theta energy: -82.861
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: 10, replica: 6
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -1007.272787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.272787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.112478 (E_RNA)
where:
Base-Base interactions energy: -661.806
where: short stacking energy: -275.140
Base-Backbone interact. energy: 0.608
local terms energy: -347.914226
where:
bonds (distance) C4'-P energy: -71.031
bonds (distance) P-C4' energy: -88.583
flat angles C4'-P-C4' energy: -89.790
flat angles P-C4'-P energy: -33.326
tors. eta vs tors. theta energy: -65.185
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: 1, replica: 1
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -1768.889975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1768.889975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1769.302784 (E_RNA)
where:
Base-Base interactions energy: -1223.487
where: short stacking energy: -499.010
Base-Backbone interact. energy: -1.475
local terms energy: -544.340988
where:
bonds (distance) C4'-P energy: -91.093
bonds (distance) P-C4' energy: -103.705
flat angles C4'-P-C4' energy: -109.437
flat angles P-C4'-P energy: -76.690
tors. eta vs tors. theta energy: -163.416
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: 2, replica: 7
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -1612.332216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1612.332216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1613.057251 (E_RNA)
where:
Base-Base interactions energy: -1096.335
where: short stacking energy: -498.547
Base-Backbone interact. energy: -2.059
local terms energy: -514.663684
where:
bonds (distance) C4'-P energy: -87.166
bonds (distance) P-C4' energy: -91.788
flat angles C4'-P-C4' energy: -102.277
flat angles P-C4'-P energy: -72.227
tors. eta vs tors. theta energy: -161.206
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: 3, replica: 10
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -1634.652996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.652996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.662897 (E_RNA)
where:
Base-Base interactions energy: -1109.659
where: short stacking energy: -478.194
Base-Backbone interact. energy: -0.153
local terms energy: -525.850432
where:
bonds (distance) C4'-P energy: -94.064
bonds (distance) P-C4' energy: -96.910
flat angles C4'-P-C4' energy: -116.341
flat angles P-C4'-P energy: -82.772
tors. eta vs tors. theta energy: -135.763
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: 5
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -1417.655223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1417.655223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1419.180929 (E_RNA)
where:
Base-Base interactions energy: -962.820
where: short stacking energy: -400.063
Base-Backbone interact. energy: -1.681
local terms energy: -454.679504
where:
bonds (distance) C4'-P energy: -85.052
bonds (distance) P-C4' energy: -82.413
flat angles C4'-P-C4' energy: -105.805
flat angles P-C4'-P energy: -69.907
tors. eta vs tors. theta energy: -111.503
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: 5, replica: 2
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -1348.808120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.808120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.675565 (E_RNA)
where:
Base-Base interactions energy: -900.455
where: short stacking energy: -385.268
Base-Backbone interact. energy: -0.414
local terms energy: -448.806074
where:
bonds (distance) C4'-P energy: -70.795
bonds (distance) P-C4' energy: -95.603
flat angles C4'-P-C4' energy: -95.731
flat angles P-C4'-P energy: -69.775
tors. eta vs tors. theta energy: -116.902
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: 6, replica: 3
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -1308.777199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.777199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.837827 (E_RNA)
where:
Base-Base interactions energy: -866.731
where: short stacking energy: -362.059
Base-Backbone interact. energy: 1.058
local terms energy: -445.164774
where:
bonds (distance) C4'-P energy: -86.976
bonds (distance) P-C4' energy: -87.423
flat angles C4'-P-C4' energy: -92.822
flat angles P-C4'-P energy: -66.953
tors. eta vs tors. theta energy: -110.991
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -1189.855051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.855051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.996902 (E_RNA)
where:
Base-Base interactions energy: -764.228
where: short stacking energy: -354.692
Base-Backbone interact. energy: -0.072
local terms energy: -427.697248
where:
bonds (distance) C4'-P energy: -80.864
bonds (distance) P-C4' energy: -84.965
flat angles C4'-P-C4' energy: -97.856
flat angles P-C4'-P energy: -66.224
tors. eta vs tors. theta energy: -97.788
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: 8, replica: 4
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -1149.914484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.914484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.345518 (E_RNA)
where:
Base-Base interactions energy: -765.880
where: short stacking energy: -334.326
Base-Backbone interact. energy: 3.592
local terms energy: -389.057560
where:
bonds (distance) C4'-P energy: -81.519
bonds (distance) P-C4' energy: -73.500
flat angles C4'-P-C4' energy: -92.858
flat angles P-C4'-P energy: -49.066
tors. eta vs tors. theta energy: -92.115
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: 9
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -1077.054716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.054716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.155777 (E_RNA)
where:
Base-Base interactions energy: -700.607
where: short stacking energy: -317.882
Base-Backbone interact. energy: 0.054
local terms energy: -378.603162
where:
bonds (distance) C4'-P energy: -66.976
bonds (distance) P-C4' energy: -82.441
flat angles C4'-P-C4' energy: -71.068
flat angles P-C4'-P energy: -64.084
tors. eta vs tors. theta energy: -94.033
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -1015.287138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.287138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.457642 (E_RNA)
where:
Base-Base interactions energy: -671.879
where: short stacking energy: -286.598
Base-Backbone interact. energy: -1.935
local terms energy: -343.644433
where:
bonds (distance) C4'-P energy: -62.350
bonds (distance) P-C4' energy: -82.257
flat angles C4'-P-C4' energy: -91.798
flat angles P-C4'-P energy: -43.759
tors. eta vs tors. theta energy: -63.481
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: 1, replica: 1
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1787.688329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1787.688329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1788.619858 (E_RNA)
where:
Base-Base interactions energy: -1227.548
where: short stacking energy: -512.091
Base-Backbone interact. energy: -2.041
local terms energy: -559.030412
where:
bonds (distance) C4'-P energy: -91.884
bonds (distance) P-C4' energy: -104.743
flat angles C4'-P-C4' energy: -115.774
flat angles P-C4'-P energy: -77.487
tors. eta vs tors. theta energy: -169.143
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: 2, replica: 7
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -1612.157357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1612.157357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.463643 (E_RNA)
where:
Base-Base interactions energy: -1104.562
where: short stacking energy: -481.000
Base-Backbone interact. energy: -0.594
local terms energy: -507.307784
where:
bonds (distance) C4'-P energy: -75.789
bonds (distance) P-C4' energy: -90.045
flat angles C4'-P-C4' energy: -114.181
flat angles P-C4'-P energy: -77.596
tors. eta vs tors. theta energy: -149.697
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: 3, replica: 10
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -1604.344254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.344254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.300054 (E_RNA)
where:
Base-Base interactions energy: -1112.094
where: short stacking energy: -467.572
Base-Backbone interact. energy: 0.627
local terms energy: -493.833531
where:
bonds (distance) C4'-P energy: -89.883
bonds (distance) P-C4' energy: -95.906
flat angles C4'-P-C4' energy: -110.147
flat angles P-C4'-P energy: -63.298
tors. eta vs tors. theta energy: -134.599
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -1429.942546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1429.942546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.966898 (E_RNA)
where:
Base-Base interactions energy: -959.854
where: short stacking energy: -395.303
Base-Backbone interact. energy: 0.657
local terms energy: -472.769499
where:
bonds (distance) C4'-P energy: -89.042
bonds (distance) P-C4' energy: -88.556
flat angles C4'-P-C4' energy: -109.857
flat angles P-C4'-P energy: -70.323
tors. eta vs tors. theta energy: -114.991
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: 2
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -1366.432272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.432272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.921047 (E_RNA)
where:
Base-Base interactions energy: -906.611
where: short stacking energy: -393.992
Base-Backbone interact. energy: -1.745
local terms energy: -459.565059
where:
bonds (distance) C4'-P energy: -93.378
bonds (distance) P-C4' energy: -95.280
flat angles C4'-P-C4' energy: -88.843
flat angles P-C4'-P energy: -68.033
tors. eta vs tors. theta energy: -114.032
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: 6, replica: 3
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -1287.501649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.501649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.458250 (E_RNA)
where:
Base-Base interactions energy: -847.281
where: short stacking energy: -367.403
Base-Backbone interact. energy: 0.882
local terms energy: -442.059075
where:
bonds (distance) C4'-P energy: -95.595
bonds (distance) P-C4' energy: -88.239
flat angles C4'-P-C4' energy: -97.619
flat angles P-C4'-P energy: -60.455
tors. eta vs tors. theta energy: -100.151
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: 7, replica: 8
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -1183.922117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.922117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.601885 (E_RNA)
where:
Base-Base interactions energy: -786.595
where: short stacking energy: -343.787
Base-Backbone interact. energy: 2.457
local terms energy: -400.464163
where:
bonds (distance) C4'-P energy: -74.755
bonds (distance) P-C4' energy: -75.621
flat angles C4'-P-C4' energy: -98.716
flat angles P-C4'-P energy: -64.619
tors. eta vs tors. theta energy: -86.753
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -1138.801065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.801065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.433234 (E_RNA)
where:
Base-Base interactions energy: -741.406
where: short stacking energy: -316.357
Base-Backbone interact. energy: 5.515
local terms energy: -404.542306
where:
bonds (distance) C4'-P energy: -82.808
bonds (distance) P-C4' energy: -83.325
flat angles C4'-P-C4' energy: -96.491
flat angles P-C4'-P energy: -58.899
tors. eta vs tors. theta energy: -83.020
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: 9, replica: 9
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -1076.257656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.257656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.104986 (E_RNA)
where:
Base-Base interactions energy: -699.905
where: short stacking energy: -303.994
Base-Backbone interact. energy: 4.810
local terms energy: -382.009234
where:
bonds (distance) C4'-P energy: -67.670
bonds (distance) P-C4' energy: -92.757
flat angles C4'-P-C4' energy: -82.626
flat angles P-C4'-P energy: -64.372
tors. eta vs tors. theta energy: -74.583
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: 10, replica: 6
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -1013.085345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.085345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.398909 (E_RNA)
where:
Base-Base interactions energy: -665.639
where: short stacking energy: -294.990
Base-Backbone interact. energy: -0.020
local terms energy: -351.739880
where:
bonds (distance) C4'-P energy: -62.660
bonds (distance) P-C4' energy: -83.215
flat angles C4'-P-C4' energy: -94.803
flat angles P-C4'-P energy: -50.707
tors. eta vs tors. theta energy: -60.355
Dist. restrs. and SS energy: 4.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1783.201379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1783.201379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1784.539769 (E_RNA)
where:
Base-Base interactions energy: -1238.636
where: short stacking energy: -525.946
Base-Backbone interact. energy: 1.188
local terms energy: -547.091663
where:
bonds (distance) C4'-P energy: -103.078
bonds (distance) P-C4' energy: -83.916
flat angles C4'-P-C4' energy: -116.642
flat angles P-C4'-P energy: -73.881
tors. eta vs tors. theta energy: -169.576
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -1611.226359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.226359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.686361 (E_RNA)
where:
Base-Base interactions energy: -1095.781
where: short stacking energy: -479.621
Base-Backbone interact. energy: -0.647
local terms energy: -515.258393
where:
bonds (distance) C4'-P energy: -101.651
bonds (distance) P-C4' energy: -86.536
flat angles C4'-P-C4' energy: -108.562
flat angles P-C4'-P energy: -74.344
tors. eta vs tors. theta energy: -144.165
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: 10
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -1569.231930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.231930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.139274 (E_RNA)
where:
Base-Base interactions energy: -1059.511
where: short stacking energy: -425.331
Base-Backbone interact. energy: 1.199
local terms energy: -511.826714
where:
bonds (distance) C4'-P energy: -92.370
bonds (distance) P-C4' energy: -102.787
flat angles C4'-P-C4' energy: -102.324
flat angles P-C4'-P energy: -71.113
tors. eta vs tors. theta energy: -143.233
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: 5
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -1425.464828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1425.464828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1426.099689 (E_RNA)
where:
Base-Base interactions energy: -949.675
where: short stacking energy: -416.675
Base-Backbone interact. energy: 2.245
local terms energy: -478.669042
where:
bonds (distance) C4'-P energy: -79.380
bonds (distance) P-C4' energy: -97.363
flat angles C4'-P-C4' energy: -105.521
flat angles P-C4'-P energy: -71.089
tors. eta vs tors. theta energy: -125.315
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: 5, replica: 2
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -1373.394345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.394345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.855208 (E_RNA)
where:
Base-Base interactions energy: -936.071
where: short stacking energy: -404.314
Base-Backbone interact. energy: 1.496
local terms energy: -440.280846
where:
bonds (distance) C4'-P energy: -82.219
bonds (distance) P-C4' energy: -81.720
flat angles C4'-P-C4' energy: -97.782
flat angles P-C4'-P energy: -61.574
tors. eta vs tors. theta energy: -116.986
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: 8
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -1220.303171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.303171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.199896 (E_RNA)
where:
Base-Base interactions energy: -808.205
where: short stacking energy: -370.048
Base-Backbone interact. energy: -1.188
local terms energy: -411.806934
where:
bonds (distance) C4'-P energy: -82.115
bonds (distance) P-C4' energy: -78.305
flat angles C4'-P-C4' energy: -91.636
flat angles P-C4'-P energy: -68.734
tors. eta vs tors. theta energy: -91.018
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: 3
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -1274.128526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.128526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.853349 (E_RNA)
where:
Base-Base interactions energy: -845.995
where: short stacking energy: -354.530
Base-Backbone interact. energy: 1.273
local terms energy: -431.130988
where:
bonds (distance) C4'-P energy: -84.190
bonds (distance) P-C4' energy: -93.511
flat angles C4'-P-C4' energy: -98.979
flat angles P-C4'-P energy: -56.218
tors. eta vs tors. theta energy: -98.233
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: 8, replica: 4
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -1166.574392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.574392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.038161 (E_RNA)
where:
Base-Base interactions energy: -788.381
where: short stacking energy: -343.303
Base-Backbone interact. energy: -1.719
local terms energy: -377.937893
where:
bonds (distance) C4'-P energy: -69.287
bonds (distance) P-C4' energy: -78.566
flat angles C4'-P-C4' energy: -89.152
flat angles P-C4'-P energy: -47.737
tors. eta vs tors. theta energy: -93.197
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: 9, replica: 9
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -1053.595416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.595416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.366436 (E_RNA)
where:
Base-Base interactions energy: -684.966
where: short stacking energy: -297.760
Base-Backbone interact. energy: -0.303
local terms energy: -369.097689
where:
bonds (distance) C4'-P energy: -75.880
bonds (distance) P-C4' energy: -84.874
flat angles C4'-P-C4' energy: -92.177
flat angles P-C4'-P energy: -44.079
tors. eta vs tors. theta energy: -72.087
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: 10, replica: 6
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -1021.454575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.454575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.154083 (E_RNA)
where:
Base-Base interactions energy: -686.188
where: short stacking energy: -295.484
Base-Backbone interact. energy: 4.321
local terms energy: -342.286344
where:
bonds (distance) C4'-P energy: -61.238
bonds (distance) P-C4' energy: -77.726
flat angles C4'-P-C4' energy: -76.271
flat angles P-C4'-P energy: -52.951
tors. eta vs tors. theta energy: -74.100
Dist. restrs. and SS energy: 2.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -1782.576660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1782.576660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1783.148992 (E_RNA)
where:
Base-Base interactions energy: -1248.196
where: short stacking energy: -533.433
Base-Backbone interact. energy: -2.042
local terms energy: -532.911533
where:
bonds (distance) C4'-P energy: -87.763
bonds (distance) P-C4' energy: -94.509
flat angles C4'-P-C4' energy: -120.584
flat angles P-C4'-P energy: -69.485
tors. eta vs tors. theta energy: -160.571
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: 2, replica: 7
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -1614.211732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.211732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.686232 (E_RNA)
where:
Base-Base interactions energy: -1087.939
where: short stacking energy: -486.046
Base-Backbone interact. energy: -0.915
local terms energy: -525.832827
where:
bonds (distance) C4'-P energy: -91.471
bonds (distance) P-C4' energy: -95.756
flat angles C4'-P-C4' energy: -108.964
flat angles P-C4'-P energy: -73.550
tors. eta vs tors. theta energy: -156.092
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -1568.572773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.572773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.681248 (E_RNA)
where:
Base-Base interactions energy: -1057.109
where: short stacking energy: -462.953
Base-Backbone interact. energy: -2.704
local terms energy: -509.867531
where:
bonds (distance) C4'-P energy: -97.542
bonds (distance) P-C4' energy: -103.192
flat angles C4'-P-C4' energy: -106.350
flat angles P-C4'-P energy: -65.360
tors. eta vs tors. theta energy: -137.424
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: 4, replica: 5
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -1373.305588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.305588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.952309 (E_RNA)
where:
Base-Base interactions energy: -916.204
where: short stacking energy: -395.256
Base-Backbone interact. energy: -3.433
local terms energy: -455.315345
where:
bonds (distance) C4'-P energy: -68.285
bonds (distance) P-C4' energy: -100.902
flat angles C4'-P-C4' energy: -99.660
flat angles P-C4'-P energy: -71.307
tors. eta vs tors. theta energy: -115.162
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: 2
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -1394.714546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1394.714546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1396.059712 (E_RNA)
where:
Base-Base interactions energy: -914.371
where: short stacking energy: -400.902
Base-Backbone interact. energy: 1.046
local terms energy: -482.735258
where:
bonds (distance) C4'-P energy: -92.467
bonds (distance) P-C4' energy: -96.752
flat angles C4'-P-C4' energy: -107.106
flat angles P-C4'-P energy: -57.163
tors. eta vs tors. theta energy: -129.247
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: 6, replica: 8
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -1213.146329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.146329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.092530 (E_RNA)
where:
Base-Base interactions energy: -785.668
where: short stacking energy: -354.419
Base-Backbone interact. energy: -1.869
local terms energy: -426.555474
where:
bonds (distance) C4'-P energy: -88.645
bonds (distance) P-C4' energy: -80.225
flat angles C4'-P-C4' energy: -87.596
flat angles P-C4'-P energy: -73.235
tors. eta vs tors. theta energy: -96.855
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: 3
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -1264.264668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.264668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.749675 (E_RNA)
where:
Base-Base interactions energy: -830.018
where: short stacking energy: -359.657
Base-Backbone interact. energy: -1.414
local terms energy: -434.317646
where:
bonds (distance) C4'-P energy: -85.983
bonds (distance) P-C4' energy: -90.200
flat angles C4'-P-C4' energy: -99.643
flat angles P-C4'-P energy: -53.287
tors. eta vs tors. theta energy: -105.204
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: 8, replica: 4
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -1175.750360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.750360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.740564 (E_RNA)
where:
Base-Base interactions energy: -777.300
where: short stacking energy: -339.961
Base-Backbone interact. energy: 2.066
local terms energy: -402.506696
where:
bonds (distance) C4'-P energy: -87.418
bonds (distance) P-C4' energy: -80.782
flat angles C4'-P-C4' energy: -88.863
flat angles P-C4'-P energy: -67.641
tors. eta vs tors. theta energy: -77.802
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: 9, replica: 6
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -1061.841048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.841048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.659638 (E_RNA)
where:
Base-Base interactions energy: -706.824
where: short stacking energy: -313.267
Base-Backbone interact. energy: 3.140
local terms energy: -360.975613
where:
bonds (distance) C4'-P energy: -70.701
bonds (distance) P-C4' energy: -75.808
flat angles C4'-P-C4' energy: -81.996
flat angles P-C4'-P energy: -58.203
tors. eta vs tors. theta energy: -74.267
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: 10, replica: 9
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -1071.806930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.806930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.756089 (E_RNA)
where:
Base-Base interactions energy: -707.100
where: short stacking energy: -288.723
Base-Backbone interact. energy: 0.052
local terms energy: -365.707740
where:
bonds (distance) C4'-P energy: -78.617
bonds (distance) P-C4' energy: -91.137
flat angles C4'-P-C4' energy: -73.363
flat angles P-C4'-P energy: -46.103
tors. eta vs tors. theta energy: -76.488
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1784.538938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1784.538938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1785.802034 (E_RNA)
where:
Base-Base interactions energy: -1241.106
where: short stacking energy: -534.408
Base-Backbone interact. energy: -2.966
local terms energy: -541.730288
where:
bonds (distance) C4'-P energy: -98.137
bonds (distance) P-C4' energy: -96.519
flat angles C4'-P-C4' energy: -108.854
flat angles P-C4'-P energy: -76.955
tors. eta vs tors. theta energy: -161.265
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: 7
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -1616.318777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.318777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.753090 (E_RNA)
where:
Base-Base interactions energy: -1111.079
where: short stacking energy: -483.454
Base-Backbone interact. energy: -2.880
local terms energy: -502.793369
where:
bonds (distance) C4'-P energy: -86.844
bonds (distance) P-C4' energy: -102.401
flat angles C4'-P-C4' energy: -101.503
flat angles P-C4'-P energy: -72.273
tors. eta vs tors. theta energy: -139.772
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: 10
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -1594.723253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.723253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1595.646121 (E_RNA)
where:
Base-Base interactions energy: -1074.541
where: short stacking energy: -441.212
Base-Backbone interact. energy: -3.378
local terms energy: -517.727347
where:
bonds (distance) C4'-P energy: -103.388
bonds (distance) P-C4' energy: -102.545
flat angles C4'-P-C4' energy: -102.370
flat angles P-C4'-P energy: -71.599
tors. eta vs tors. theta energy: -137.826
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: 4, replica: 5
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -1428.370356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.370356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.531094 (E_RNA)
where:
Base-Base interactions energy: -951.386
where: short stacking energy: -434.572
Base-Backbone interact. energy: -2.079
local terms energy: -476.065891
where:
bonds (distance) C4'-P energy: -87.661
bonds (distance) P-C4' energy: -84.110
flat angles C4'-P-C4' energy: -102.150
flat angles P-C4'-P energy: -74.981
tors. eta vs tors. theta energy: -127.164
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: 5, replica: 2
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -1418.259921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.259921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1418.979734 (E_RNA)
where:
Base-Base interactions energy: -947.417
where: short stacking energy: -417.640
Base-Backbone interact. energy: -0.814
local terms energy: -470.748336
where:
bonds (distance) C4'-P energy: -84.139
bonds (distance) P-C4' energy: -94.228
flat angles C4'-P-C4' energy: -103.815
flat angles P-C4'-P energy: -62.729
tors. eta vs tors. theta energy: -125.838
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -1300.468665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.468665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.477103 (E_RNA)
where:
Base-Base interactions energy: -875.368
where: short stacking energy: -375.960
Base-Backbone interact. energy: -0.558
local terms energy: -425.551817
where:
bonds (distance) C4'-P energy: -85.664
bonds (distance) P-C4' energy: -76.324
flat angles C4'-P-C4' energy: -85.071
flat angles P-C4'-P energy: -70.855
tors. eta vs tors. theta energy: -107.638
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: 7, replica: 8
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -1157.959897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.959897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.653912 (E_RNA)
where:
Base-Base interactions energy: -768.051
where: short stacking energy: -339.849
Base-Backbone interact. energy: -2.986
local terms energy: -388.617325
where:
bonds (distance) C4'-P energy: -73.104
bonds (distance) P-C4' energy: -76.920
flat angles C4'-P-C4' energy: -90.490
flat angles P-C4'-P energy: -58.950
tors. eta vs tors. theta energy: -89.153
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: 8, replica: 4
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -1197.372111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.372111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.620649 (E_RNA)
where:
Base-Base interactions energy: -794.219
where: short stacking energy: -346.049
Base-Backbone interact. energy: -0.700
local terms energy: -403.701574
where:
bonds (distance) C4'-P energy: -79.954
bonds (distance) P-C4' energy: -60.963
flat angles C4'-P-C4' energy: -102.205
flat angles P-C4'-P energy: -54.335
tors. eta vs tors. theta energy: -106.244
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: 9, replica: 6
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -1091.462485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.462485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.925475 (E_RNA)
where:
Base-Base interactions energy: -709.142
where: short stacking energy: -297.116
Base-Backbone interact. energy: -0.744
local terms energy: -383.040055
where:
bonds (distance) C4'-P energy: -85.995
bonds (distance) P-C4' energy: -76.946
flat angles C4'-P-C4' energy: -93.644
flat angles P-C4'-P energy: -49.018
tors. eta vs tors. theta energy: -77.437
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -1082.598216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.598216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.710678 (E_RNA)
where:
Base-Base interactions energy: -701.248
where: short stacking energy: -308.668
Base-Backbone interact. energy: -0.163
local terms energy: -382.299072
where:
bonds (distance) C4'-P energy: -80.089
bonds (distance) P-C4' energy: -87.710
flat angles C4'-P-C4' energy: -68.106
flat angles P-C4'-P energy: -55.002
tors. eta vs tors. theta energy: -91.392
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1793.111137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1793.111137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1794.018136 (E_RNA)
where:
Base-Base interactions energy: -1242.626
where: short stacking energy: -529.947
Base-Backbone interact. energy: -1.801
local terms energy: -549.590503
where:
bonds (distance) C4'-P energy: -93.468
bonds (distance) P-C4' energy: -91.417
flat angles C4'-P-C4' energy: -117.697
flat angles P-C4'-P energy: -85.216
tors. eta vs tors. theta energy: -161.793
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: 7
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -1622.769895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.769895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1623.845308 (E_RNA)
where:
Base-Base interactions energy: -1105.075
where: short stacking energy: -507.064
Base-Backbone interact. energy: -0.849
local terms energy: -517.921811
where:
bonds (distance) C4'-P energy: -95.483
bonds (distance) P-C4' energy: -79.130
flat angles C4'-P-C4' energy: -115.732
flat angles P-C4'-P energy: -76.481
tors. eta vs tors. theta energy: -151.095
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: 262
Temperature: 1.000000
Total energy: -1563.376678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.376678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.036476 (E_RNA)
where:
Base-Base interactions energy: -1072.844
where: short stacking energy: -438.774
Base-Backbone interact. energy: -1.387
local terms energy: -489.805924
where:
bonds (distance) C4'-P energy: -79.894
bonds (distance) P-C4' energy: -87.623
flat angles C4'-P-C4' energy: -106.838
flat angles P-C4'-P energy: -78.368
tors. eta vs tors. theta energy: -137.083
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -1410.431945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.431945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1411.412813 (E_RNA)
where:
Base-Base interactions energy: -949.616
where: short stacking energy: -436.556
Base-Backbone interact. energy: 0.469
local terms energy: -462.266188
where:
bonds (distance) C4'-P energy: -98.807
bonds (distance) P-C4' energy: -85.270
flat angles C4'-P-C4' energy: -99.908
flat angles P-C4'-P energy: -54.590
tors. eta vs tors. theta energy: -123.692
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: 5, replica: 3
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -1345.515263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.515263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.219424 (E_RNA)
where:
Base-Base interactions energy: -900.172
where: short stacking energy: -394.473
Base-Backbone interact. energy: -1.861
local terms energy: -445.186605
where:
bonds (distance) C4'-P energy: -96.392
bonds (distance) P-C4' energy: -92.076
flat angles C4'-P-C4' energy: -91.663
flat angles P-C4'-P energy: -65.896
tors. eta vs tors. theta energy: -99.160
Dist. restrs. and SS energy: 1.704 (S_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: 262
Temperature: 1.150000
Total energy: -1324.405187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.405187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.390611 (E_RNA)
where:
Base-Base interactions energy: -878.919
where: short stacking energy: -398.811
Base-Backbone interact. energy: -2.399
local terms energy: -444.072573
where:
bonds (distance) C4'-P energy: -88.638
bonds (distance) P-C4' energy: -82.693
flat angles C4'-P-C4' energy: -97.291
flat angles P-C4'-P energy: -61.884
tors. eta vs tors. theta energy: -113.566
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: 4
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -1227.627874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.627874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.879394 (E_RNA)
where:
Base-Base interactions energy: -825.998
where: short stacking energy: -355.986
Base-Backbone interact. energy: 0.765
local terms energy: -404.646253
where:
bonds (distance) C4'-P energy: -82.023
bonds (distance) P-C4' energy: -88.580
flat angles C4'-P-C4' energy: -91.894
flat angles P-C4'-P energy: -53.707
tors. eta vs tors. theta energy: -88.443
Dist. restrs. and SS energy: 2.252 (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: 8
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -1099.327996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.327996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.547581 (E_RNA)
where:
Base-Base interactions energy: -734.318
where: short stacking energy: -305.749
Base-Backbone interact. energy: -0.560
local terms energy: -366.669694
where:
bonds (distance) C4'-P energy: -76.604
bonds (distance) P-C4' energy: -76.216
flat angles C4'-P-C4' energy: -81.645
flat angles P-C4'-P energy: -63.428
tors. eta vs tors. theta energy: -68.777
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: 9, replica: 6
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -1110.583301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.583301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.088462 (E_RNA)
where:
Base-Base interactions energy: -736.483
where: short stacking energy: -311.487
Base-Backbone interact. energy: 0.416
local terms energy: -375.021365
where:
bonds (distance) C4'-P energy: -84.781
bonds (distance) P-C4' energy: -66.715
flat angles C4'-P-C4' energy: -85.033
flat angles P-C4'-P energy: -56.513
tors. eta vs tors. theta energy: -81.979
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: 10, replica: 9
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -1041.751759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.751759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.230762 (E_RNA)
where:
Base-Base interactions energy: -689.684
where: short stacking energy: -294.400
Base-Backbone interact. energy: 3.630
local terms energy: -357.176322
where:
bonds (distance) C4'-P energy: -86.653
bonds (distance) P-C4' energy: -76.073
flat angles C4'-P-C4' energy: -69.125
flat angles P-C4'-P energy: -49.019
tors. eta vs tors. theta energy: -76.306
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: 1, replica: 1
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -1785.092573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1785.092573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1785.465172 (E_RNA)
where:
Base-Base interactions energy: -1230.998
where: short stacking energy: -520.880
Base-Backbone interact. energy: 0.183
local terms energy: -554.650124
where:
bonds (distance) C4'-P energy: -89.740
bonds (distance) P-C4' energy: -109.297
flat angles C4'-P-C4' energy: -114.230
flat angles P-C4'-P energy: -77.505
tors. eta vs tors. theta energy: -163.878
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -1650.274776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.274776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.465161 (E_RNA)
where:
Base-Base interactions energy: -1121.402
where: short stacking energy: -517.869
Base-Backbone interact. energy: -2.650
local terms energy: -527.412580
where:
bonds (distance) C4'-P energy: -92.699
bonds (distance) P-C4' energy: -91.515
flat angles C4'-P-C4' energy: -108.718
flat angles P-C4'-P energy: -72.472
tors. eta vs tors. theta energy: -162.009
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: 3, replica: 10
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -1560.608429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1560.608429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1561.532345 (E_RNA)
where:
Base-Base interactions energy: -1082.439
where: short stacking energy: -442.516
Base-Backbone interact. energy: 1.570
local terms energy: -480.662871
where:
bonds (distance) C4'-P energy: -92.507
bonds (distance) P-C4' energy: -88.490
flat angles C4'-P-C4' energy: -107.392
flat angles P-C4'-P energy: -58.150
tors. eta vs tors. theta energy: -134.124
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: 4, replica: 5
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -1420.830042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.830042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.858766 (E_RNA)
where:
Base-Base interactions energy: -948.983
where: short stacking energy: -424.069
Base-Backbone interact. energy: 1.435
local terms energy: -474.310631
where:
bonds (distance) C4'-P energy: -102.479
bonds (distance) P-C4' energy: -87.726
flat angles C4'-P-C4' energy: -94.389
flat angles P-C4'-P energy: -61.953
tors. eta vs tors. theta energy: -127.764
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -1382.282304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.282304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.223977 (E_RNA)
where:
Base-Base interactions energy: -928.931
where: short stacking energy: -415.326
Base-Backbone interact. energy: -0.092
local terms energy: -454.201266
where:
bonds (distance) C4'-P energy: -82.608
bonds (distance) P-C4' energy: -84.441
flat angles C4'-P-C4' energy: -106.072
flat angles P-C4'-P energy: -63.584
tors. eta vs tors. theta energy: -117.496
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: 6, replica: 2
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -1372.149995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.149995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.770530 (E_RNA)
where:
Base-Base interactions energy: -933.663
where: short stacking energy: -408.665
Base-Backbone interact. energy: -0.893
local terms energy: -439.214724
where:
bonds (distance) C4'-P energy: -72.790
bonds (distance) P-C4' energy: -90.611
flat angles C4'-P-C4' energy: -88.072
flat angles P-C4'-P energy: -68.391
tors. eta vs tors. theta energy: -119.350
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: 4
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -1237.463727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.463727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.231713 (E_RNA)
where:
Base-Base interactions energy: -825.764
where: short stacking energy: -350.301
Base-Backbone interact. energy: -0.303
local terms energy: -412.164346
where:
bonds (distance) C4'-P energy: -93.424
bonds (distance) P-C4' energy: -83.319
flat angles C4'-P-C4' energy: -89.658
flat angles P-C4'-P energy: -50.097
tors. eta vs tors. theta energy: -95.665
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: 8, replica: 6
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -1133.929236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.929236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.223587 (E_RNA)
where:
Base-Base interactions energy: -739.651
where: short stacking energy: -332.345
Base-Backbone interact. energy: 0.034
local terms energy: -395.606737
where:
bonds (distance) C4'-P energy: -84.811
bonds (distance) P-C4' energy: -92.386
flat angles C4'-P-C4' energy: -90.075
flat angles P-C4'-P energy: -47.135
tors. eta vs tors. theta energy: -81.200
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: 9, replica: 8
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -1083.104623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.104623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.246518 (E_RNA)
where:
Base-Base interactions energy: -729.882
where: short stacking energy: -320.108
Base-Backbone interact. energy: -1.226
local terms energy: -353.139255
where:
bonds (distance) C4'-P energy: -66.393
bonds (distance) P-C4' energy: -68.725
flat angles C4'-P-C4' energy: -76.261
flat angles P-C4'-P energy: -53.883
tors. eta vs tors. theta energy: -87.878
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: 10, replica: 9
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -1036.987825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.987825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.961818 (E_RNA)
where:
Base-Base interactions energy: -686.872
where: short stacking energy: -296.125
Base-Backbone interact. energy: 1.057
local terms energy: -352.147227
where:
bonds (distance) C4'-P energy: -79.020
bonds (distance) P-C4' energy: -72.882
flat angles C4'-P-C4' energy: -79.412
flat angles P-C4'-P energy: -54.938
tors. eta vs tors. theta energy: -65.895
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: 1, replica: 1
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -1769.869742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1769.869742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1770.959957 (E_RNA)
where:
Base-Base interactions energy: -1237.571
where: short stacking energy: -523.568
Base-Backbone interact. energy: -1.554
local terms energy: -531.834965
where:
bonds (distance) C4'-P energy: -88.133
bonds (distance) P-C4' energy: -86.950
flat angles C4'-P-C4' energy: -115.515
flat angles P-C4'-P energy: -84.325
tors. eta vs tors. theta energy: -156.913
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: 2, replica: 7
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -1622.091115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.091115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.417424 (E_RNA)
where:
Base-Base interactions energy: -1071.169
where: short stacking energy: -471.956
Base-Backbone interact. energy: -0.897
local terms energy: -552.351558
where:
bonds (distance) C4'-P energy: -97.389
bonds (distance) P-C4' energy: -105.104
flat angles C4'-P-C4' energy: -111.343
flat angles P-C4'-P energy: -79.214
tors. eta vs tors. theta energy: -159.301
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: 3, replica: 10
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -1582.698637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.698637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.265248 (E_RNA)
where:
Base-Base interactions energy: -1075.485
where: short stacking energy: -460.859
Base-Backbone interact. energy: -0.378
local terms energy: -508.402194
where:
bonds (distance) C4'-P energy: -91.323
bonds (distance) P-C4' energy: -101.171
flat angles C4'-P-C4' energy: -107.184
flat angles P-C4'-P energy: -74.926
tors. eta vs tors. theta energy: -133.798
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: 4, replica: 5
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -1461.310083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1461.310083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1461.789492 (E_RNA)
where:
Base-Base interactions energy: -978.051
where: short stacking energy: -433.036
Base-Backbone interact. energy: -0.528
local terms energy: -483.210673
where:
bonds (distance) C4'-P energy: -90.172
bonds (distance) P-C4' energy: -93.275
flat angles C4'-P-C4' energy: -100.754
flat angles P-C4'-P energy: -76.369
tors. eta vs tors. theta energy: -122.641
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -1415.818076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.818076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1417.312682 (E_RNA)
where:
Base-Base interactions energy: -970.325
where: short stacking energy: -420.757
Base-Backbone interact. energy: 0.608
local terms energy: -447.595640
where:
bonds (distance) C4'-P energy: -86.979
bonds (distance) P-C4' energy: -89.338
flat angles C4'-P-C4' energy: -93.304
flat angles P-C4'-P energy: -63.217
tors. eta vs tors. theta energy: -114.757
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: 6, replica: 3
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -1320.233756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.233756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.695263 (E_RNA)
where:
Base-Base interactions energy: -886.231
where: short stacking energy: -376.879
Base-Backbone interact. energy: -0.570
local terms energy: -434.894212
where:
bonds (distance) C4'-P energy: -81.757
bonds (distance) P-C4' energy: -95.357
flat angles C4'-P-C4' energy: -88.566
flat angles P-C4'-P energy: -62.858
tors. eta vs tors. theta energy: -106.357
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: 7, replica: 4
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -1215.982232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.982232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.178995 (E_RNA)
where:
Base-Base interactions energy: -799.327
where: short stacking energy: -342.647
Base-Backbone interact. energy: -0.217
local terms energy: -419.635312
where:
bonds (distance) C4'-P energy: -75.861
bonds (distance) P-C4' energy: -92.769
flat angles C4'-P-C4' energy: -93.346
flat angles P-C4'-P energy: -67.243
tors. eta vs tors. theta energy: -90.417
Dist. restrs. and SS energy: 3.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -1114.685271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.685271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.259581 (E_RNA)
where:
Base-Base interactions energy: -741.012
where: short stacking energy: -334.284
Base-Backbone interact. energy: 1.379
local terms energy: -375.626647
where:
bonds (distance) C4'-P energy: -82.354
bonds (distance) P-C4' energy: -77.116
flat angles C4'-P-C4' energy: -76.457
flat angles P-C4'-P energy: -58.373
tors. eta vs tors. theta energy: -81.326
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: 9, replica: 9
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -1131.985254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.985254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.106438 (E_RNA)
where:
Base-Base interactions energy: -757.779
where: short stacking energy: -335.977
Base-Backbone interact. energy: 1.043
local terms energy: -376.371085
where:
bonds (distance) C4'-P energy: -61.471
bonds (distance) P-C4' energy: -83.200
flat angles C4'-P-C4' energy: -94.251
flat angles P-C4'-P energy: -50.675
tors. eta vs tors. theta energy: -86.773
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -1042.415262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.415262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.976127 (E_RNA)
where:
Base-Base interactions energy: -692.762
where: short stacking energy: -286.436
Base-Backbone interact. energy: 0.027
local terms energy: -351.241057
where:
bonds (distance) C4'-P energy: -88.918
bonds (distance) P-C4' energy: -71.210
flat angles C4'-P-C4' energy: -76.249
flat angles P-C4'-P energy: -48.742
tors. eta vs tors. theta energy: -66.121
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: 1, replica: 1
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -1773.805983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1773.805983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1775.170136 (E_RNA)
where:
Base-Base interactions energy: -1236.690
where: short stacking energy: -506.666
Base-Backbone interact. energy: -1.372
local terms energy: -537.108238
where:
bonds (distance) C4'-P energy: -91.647
bonds (distance) P-C4' energy: -86.981
flat angles C4'-P-C4' energy: -115.657
flat angles P-C4'-P energy: -84.733
tors. eta vs tors. theta energy: -158.090
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: 2, replica: 10
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -1638.664652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.664652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.641843 (E_RNA)
where:
Base-Base interactions energy: -1102.339
where: short stacking energy: -486.904
Base-Backbone interact. energy: 2.887
local terms energy: -540.190407
where:
bonds (distance) C4'-P energy: -88.215
bonds (distance) P-C4' energy: -93.145
flat angles C4'-P-C4' energy: -114.851
flat angles P-C4'-P energy: -85.873
tors. eta vs tors. theta energy: -158.106
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: 3, replica: 7
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -1582.111179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.111179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.539964 (E_RNA)
where:
Base-Base interactions energy: -1080.827
where: short stacking energy: -479.836
Base-Backbone interact. energy: -1.801
local terms energy: -499.911258
where:
bonds (distance) C4'-P energy: -83.001
bonds (distance) P-C4' energy: -92.780
flat angles C4'-P-C4' energy: -101.612
flat angles P-C4'-P energy: -69.867
tors. eta vs tors. theta energy: -152.652
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -1455.367530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1455.367530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1456.096679 (E_RNA)
where:
Base-Base interactions energy: -952.528
where: short stacking energy: -415.874
Base-Backbone interact. energy: 3.724
local terms energy: -507.292067
where:
bonds (distance) C4'-P energy: -102.416
bonds (distance) P-C4' energy: -100.392
flat angles C4'-P-C4' energy: -110.960
flat angles P-C4'-P energy: -62.909
tors. eta vs tors. theta energy: -130.615
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: 5, replica: 2
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -1432.531101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1432.531101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1433.185068 (E_RNA)
where:
Base-Base interactions energy: -961.115
where: short stacking energy: -420.633
Base-Backbone interact. energy: -2.435
local terms energy: -469.635032
where:
bonds (distance) C4'-P energy: -89.499
bonds (distance) P-C4' energy: -97.639
flat angles C4'-P-C4' energy: -85.382
flat angles P-C4'-P energy: -71.352
tors. eta vs tors. theta energy: -125.763
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: 6, replica: 3
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -1299.932117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.932117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.538530 (E_RNA)
where:
Base-Base interactions energy: -859.165
where: short stacking energy: -362.068
Base-Backbone interact. energy: -2.529
local terms energy: -438.844548
where:
bonds (distance) C4'-P energy: -72.657
bonds (distance) P-C4' energy: -99.308
flat angles C4'-P-C4' energy: -108.050
flat angles P-C4'-P energy: -61.844
tors. eta vs tors. theta energy: -96.985
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: 7, replica: 4
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -1276.712383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.712383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.118765 (E_RNA)
where:
Base-Base interactions energy: -862.198
where: short stacking energy: -360.250
Base-Backbone interact. energy: -1.558
local terms energy: -415.362333
where:
bonds (distance) C4'-P energy: -72.408
bonds (distance) P-C4' energy: -94.470
flat angles C4'-P-C4' energy: -96.042
flat angles P-C4'-P energy: -50.449
tors. eta vs tors. theta energy: -101.993
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: 8, replica: 6
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -1151.729064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.729064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.964205 (E_RNA)
where:
Base-Base interactions energy: -785.138
where: short stacking energy: -316.401
Base-Backbone interact. energy: 2.658
local terms energy: -371.483880
where:
bonds (distance) C4'-P energy: -83.238
bonds (distance) P-C4' energy: -61.628
flat angles C4'-P-C4' energy: -87.411
flat angles P-C4'-P energy: -64.299
tors. eta vs tors. theta energy: -74.906
Dist. restrs. and SS energy: 2.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -1092.950471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.950471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.543122 (E_RNA)
where:
Base-Base interactions energy: -709.887
where: short stacking energy: -312.411
Base-Backbone interact. energy: 2.408
local terms energy: -386.064154
where:
bonds (distance) C4'-P energy: -91.729
bonds (distance) P-C4' energy: -85.986
flat angles C4'-P-C4' energy: -71.761
flat angles P-C4'-P energy: -49.664
tors. eta vs tors. theta energy: -86.924
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: 10, replica: 8
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -1047.227915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.227915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.559180 (E_RNA)
where:
Base-Base interactions energy: -684.453
where: short stacking energy: -293.161
Base-Backbone interact. energy: -0.744
local terms energy: -365.361501
where:
bonds (distance) C4'-P energy: -62.924
bonds (distance) P-C4' energy: -83.221
flat angles C4'-P-C4' energy: -88.837
flat angles P-C4'-P energy: -49.827
tors. eta vs tors. theta energy: -80.552
Dist. restrs. and SS energy: 3.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -1766.436263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1766.436263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1767.392672 (E_RNA)
where:
Base-Base interactions energy: -1228.176
where: short stacking energy: -527.125
Base-Backbone interact. energy: -1.562
local terms energy: -537.654671
where:
bonds (distance) C4'-P energy: -96.428
bonds (distance) P-C4' energy: -94.869
flat angles C4'-P-C4' energy: -113.893
flat angles P-C4'-P energy: -71.911
tors. eta vs tors. theta energy: -160.554
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: 2, replica: 10
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -1646.618392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.618392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1647.741647 (E_RNA)
where:
Base-Base interactions energy: -1128.922
where: short stacking energy: -494.385
Base-Backbone interact. energy: -0.531
local terms energy: -518.288897
where:
bonds (distance) C4'-P energy: -94.856
bonds (distance) P-C4' energy: -92.623
flat angles C4'-P-C4' energy: -105.437
flat angles P-C4'-P energy: -75.150
tors. eta vs tors. theta energy: -150.223
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: 3, replica: 7
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -1591.746199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.746199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.096571 (E_RNA)
where:
Base-Base interactions energy: -1066.436
where: short stacking energy: -484.557
Base-Backbone interact. energy: -2.154
local terms energy: -525.507042
where:
bonds (distance) C4'-P energy: -94.005
bonds (distance) P-C4' energy: -94.879
flat angles C4'-P-C4' energy: -102.239
flat angles P-C4'-P energy: -83.070
tors. eta vs tors. theta energy: -151.315
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -1466.447136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.447136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.901382 (E_RNA)
where:
Base-Base interactions energy: -965.159
where: short stacking energy: -440.704
Base-Backbone interact. energy: -1.241
local terms energy: -501.500891
where:
bonds (distance) C4'-P energy: -89.957
bonds (distance) P-C4' energy: -93.238
flat angles C4'-P-C4' energy: -108.094
flat angles P-C4'-P energy: -73.120
tors. eta vs tors. theta energy: -137.093
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: 2
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -1427.982716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1427.982716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1428.703165 (E_RNA)
where:
Base-Base interactions energy: -958.412
where: short stacking energy: -403.572
Base-Backbone interact. energy: -3.679
local terms energy: -466.612125
where:
bonds (distance) C4'-P energy: -86.052
bonds (distance) P-C4' energy: -95.216
flat angles C4'-P-C4' energy: -99.684
flat angles P-C4'-P energy: -63.581
tors. eta vs tors. theta energy: -122.079
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -1337.471571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.471571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.603902 (E_RNA)
where:
Base-Base interactions energy: -902.906
where: short stacking energy: -383.484
Base-Backbone interact. energy: 1.809
local terms energy: -437.506644
where:
bonds (distance) C4'-P energy: -93.010
bonds (distance) P-C4' energy: -94.513
flat angles C4'-P-C4' energy: -90.465
flat angles P-C4'-P energy: -63.123
tors. eta vs tors. theta energy: -96.396
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: 7, replica: 4
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -1182.061108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.061108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.911479 (E_RNA)
where:
Base-Base interactions energy: -773.972
where: short stacking energy: -332.227
Base-Backbone interact. energy: -0.295
local terms energy: -408.644424
where:
bonds (distance) C4'-P energy: -85.088
bonds (distance) P-C4' energy: -73.005
flat angles C4'-P-C4' energy: -94.271
flat angles P-C4'-P energy: -61.859
tors. eta vs tors. theta energy: -94.422
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -1218.228817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.228817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.422287 (E_RNA)
where:
Base-Base interactions energy: -822.536
where: short stacking energy: -342.702
Base-Backbone interact. energy: 1.438
local terms energy: -399.323941
where:
bonds (distance) C4'-P energy: -73.934
bonds (distance) P-C4' energy: -79.826
flat angles C4'-P-C4' energy: -88.117
flat angles P-C4'-P energy: -60.787
tors. eta vs tors. theta energy: -96.660
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: 9, replica: 9
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -1116.707898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.707898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.078620 (E_RNA)
where:
Base-Base interactions energy: -746.803
where: short stacking energy: -337.898
Base-Backbone interact. energy: 8.532
local terms energy: -379.807579
where:
bonds (distance) C4'-P energy: -79.799
bonds (distance) P-C4' energy: -83.500
flat angles C4'-P-C4' energy: -84.342
flat angles P-C4'-P energy: -48.580
tors. eta vs tors. theta energy: -83.587
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: 10, replica: 8
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -1068.714865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.714865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.843008 (E_RNA)
where:
Base-Base interactions energy: -720.197
where: short stacking energy: -299.194
Base-Backbone interact. energy: -0.769
local terms energy: -348.877803
where:
bonds (distance) C4'-P energy: -72.840
bonds (distance) P-C4' energy: -74.451
flat angles C4'-P-C4' energy: -81.276
flat angles P-C4'-P energy: -43.087
tors. eta vs tors. theta energy: -77.224
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: 1, replica: 1
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -1787.155518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1787.155518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1787.836816 (E_RNA)
where:
Base-Base interactions energy: -1231.258
where: short stacking energy: -525.042
Base-Backbone interact. energy: 0.237
local terms energy: -556.815733
where:
bonds (distance) C4'-P energy: -105.904
bonds (distance) P-C4' energy: -94.677
flat angles C4'-P-C4' energy: -112.994
flat angles P-C4'-P energy: -83.725
tors. eta vs tors. theta energy: -159.516
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -1634.223020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.223020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.934926 (E_RNA)
where:
Base-Base interactions energy: -1112.279
where: short stacking energy: -490.409
Base-Backbone interact. energy: -0.699
local terms energy: -522.956994
where:
bonds (distance) C4'-P energy: -84.780
bonds (distance) P-C4' energy: -105.550
flat angles C4'-P-C4' energy: -106.121
flat angles P-C4'-P energy: -69.634
tors. eta vs tors. theta energy: -156.872
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: 3, replica: 7
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -1589.464535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1589.464535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1591.742268 (E_RNA)
where:
Base-Base interactions energy: -1068.858
where: short stacking energy: -470.570
Base-Backbone interact. energy: -0.615
local terms energy: -522.269495
where:
bonds (distance) C4'-P energy: -90.486
bonds (distance) P-C4' energy: -97.526
flat angles C4'-P-C4' energy: -111.691
flat angles P-C4'-P energy: -72.660
tors. eta vs tors. theta energy: -149.907
Dist. restrs. and SS energy: 2.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -1458.708487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1458.708487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1459.966465 (E_RNA)
where:
Base-Base interactions energy: -962.427
where: short stacking energy: -445.215
Base-Backbone interact. energy: -4.409
local terms energy: -493.130468
where:
bonds (distance) C4'-P energy: -98.361
bonds (distance) P-C4' energy: -89.085
flat angles C4'-P-C4' energy: -97.545
flat angles P-C4'-P energy: -73.606
tors. eta vs tors. theta energy: -134.534
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: 2
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -1440.293651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1440.293651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1441.788416 (E_RNA)
where:
Base-Base interactions energy: -978.121
where: short stacking energy: -432.603
Base-Backbone interact. energy: -4.365
local terms energy: -459.302875
where:
bonds (distance) C4'-P energy: -85.065
bonds (distance) P-C4' energy: -76.050
flat angles C4'-P-C4' energy: -105.588
flat angles P-C4'-P energy: -59.965
tors. eta vs tors. theta energy: -132.636
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: 6, replica: 3
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -1313.585372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.585372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.269685 (E_RNA)
where:
Base-Base interactions energy: -878.724
where: short stacking energy: -368.216
Base-Backbone interact. energy: -2.115
local terms energy: -433.430572
where:
bonds (distance) C4'-P energy: -87.101
bonds (distance) P-C4' energy: -88.083
flat angles C4'-P-C4' energy: -99.869
flat angles P-C4'-P energy: -58.279
tors. eta vs tors. theta energy: -100.098
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: 7, replica: 4
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -1144.589193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.589193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.888703 (E_RNA)
where:
Base-Base interactions energy: -728.616
where: short stacking energy: -296.520
Base-Backbone interact. energy: -1.701
local terms energy: -415.571259
where:
bonds (distance) C4'-P energy: -84.294
bonds (distance) P-C4' energy: -92.681
flat angles C4'-P-C4' energy: -90.963
flat angles P-C4'-P energy: -61.205
tors. eta vs tors. theta energy: -86.429
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: 8, replica: 6
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -1112.213482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.213482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.463957 (E_RNA)
where:
Base-Base interactions energy: -744.872
where: short stacking energy: -322.282
Base-Backbone interact. energy: 2.541
local terms energy: -371.133261
where:
bonds (distance) C4'-P energy: -93.181
bonds (distance) P-C4' energy: -81.890
flat angles C4'-P-C4' energy: -66.210
flat angles P-C4'-P energy: -48.468
tors. eta vs tors. theta energy: -81.385
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: 9
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -1088.940370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.940370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.853259 (E_RNA)
where:
Base-Base interactions energy: -701.541
where: short stacking energy: -296.138
Base-Backbone interact. energy: -1.356
local terms energy: -388.956232
where:
bonds (distance) C4'-P energy: -85.113
bonds (distance) P-C4' energy: -90.823
flat angles C4'-P-C4' energy: -84.527
flat angles P-C4'-P energy: -57.526
tors. eta vs tors. theta energy: -70.966
Dist. restrs. and SS energy: 2.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -1090.447873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.447873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.959409 (E_RNA)
where:
Base-Base interactions energy: -725.838
where: short stacking energy: -311.412
Base-Backbone interact. energy: -2.983
local terms energy: -363.138024
where:
bonds (distance) C4'-P energy: -69.748
bonds (distance) P-C4' energy: -84.967
flat angles C4'-P-C4' energy: -73.104
flat angles P-C4'-P energy: -56.011
tors. eta vs tors. theta energy: -79.308
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: 1, replica: 1
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -1753.400344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1753.400344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1754.214611 (E_RNA)
where:
Base-Base interactions energy: -1228.816
where: short stacking energy: -512.373
Base-Backbone interact. energy: -2.196
local terms energy: -523.202168
where:
bonds (distance) C4'-P energy: -88.319
bonds (distance) P-C4' energy: -91.694
flat angles C4'-P-C4' energy: -115.759
flat angles P-C4'-P energy: -72.266
tors. eta vs tors. theta energy: -155.164
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: 2, replica: 10
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -1636.845204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.845204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.497997 (E_RNA)
where:
Base-Base interactions energy: -1114.593
where: short stacking energy: -480.079
Base-Backbone interact. energy: 0.982
local terms energy: -523.887016
where:
bonds (distance) C4'-P energy: -83.731
bonds (distance) P-C4' energy: -99.125
flat angles C4'-P-C4' energy: -112.343
flat angles P-C4'-P energy: -74.550
tors. eta vs tors. theta energy: -154.138
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -1554.511881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1554.511881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1555.565900 (E_RNA)
where:
Base-Base interactions energy: -1053.248
where: short stacking energy: -474.239
Base-Backbone interact. energy: -0.222
local terms energy: -502.095871
where:
bonds (distance) C4'-P energy: -73.747
bonds (distance) P-C4' energy: -108.538
flat angles C4'-P-C4' energy: -107.204
flat angles P-C4'-P energy: -61.394
tors. eta vs tors. theta energy: -151.212
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: 5
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -1422.757265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.757265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.407569 (E_RNA)
where:
Base-Base interactions energy: -959.391
where: short stacking energy: -420.686
Base-Backbone interact. energy: -1.095
local terms energy: -462.921319
where:
bonds (distance) C4'-P energy: -86.198
bonds (distance) P-C4' energy: -96.395
flat angles C4'-P-C4' energy: -95.621
flat angles P-C4'-P energy: -65.079
tors. eta vs tors. theta energy: -119.629
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: 268
Temperature: 1.100000
Total energy: -1478.988966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.988966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1479.891436 (E_RNA)
where:
Base-Base interactions energy: -1008.295
where: short stacking energy: -446.174
Base-Backbone interact. energy: -0.020
local terms energy: -471.575624
where:
bonds (distance) C4'-P energy: -81.889
bonds (distance) P-C4' energy: -90.593
flat angles C4'-P-C4' energy: -97.096
flat angles P-C4'-P energy: -64.704
tors. eta vs tors. theta energy: -137.293
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: 3
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -1329.850958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.850958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.767988 (E_RNA)
where:
Base-Base interactions energy: -905.228
where: short stacking energy: -375.851
Base-Backbone interact. energy: -1.554
local terms energy: -423.986087
where:
bonds (distance) C4'-P energy: -70.654
bonds (distance) P-C4' energy: -80.512
flat angles C4'-P-C4' energy: -95.071
flat angles P-C4'-P energy: -65.898
tors. eta vs tors. theta energy: -111.850
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -1143.735084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.735084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.647578 (E_RNA)
where:
Base-Base interactions energy: -752.725
where: short stacking energy: -331.974
Base-Backbone interact. energy: -0.590
local terms energy: -391.331834
where:
bonds (distance) C4'-P energy: -72.331
bonds (distance) P-C4' energy: -83.197
flat angles C4'-P-C4' energy: -86.100
flat angles P-C4'-P energy: -67.964
tors. eta vs tors. theta energy: -81.740
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: 8, replica: 4
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -1119.112934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.112934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.665775 (E_RNA)
where:
Base-Base interactions energy: -736.278
where: short stacking energy: -321.134
Base-Backbone interact. energy: 2.713
local terms energy: -387.100826
where:
bonds (distance) C4'-P energy: -87.077
bonds (distance) P-C4' energy: -81.640
flat angles C4'-P-C4' energy: -95.718
flat angles P-C4'-P energy: -56.541
tors. eta vs tors. theta energy: -66.124
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: 9, replica: 8
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -1118.621700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.621700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.740181 (E_RNA)
where:
Base-Base interactions energy: -745.371
where: short stacking energy: -331.311
Base-Backbone interact. energy: 1.120
local terms energy: -376.488531
where:
bonds (distance) C4'-P energy: -76.537
bonds (distance) P-C4' energy: -79.050
flat angles C4'-P-C4' energy: -98.391
flat angles P-C4'-P energy: -33.881
tors. eta vs tors. theta energy: -88.630
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: 10, replica: 9
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -1070.868965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.868965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.058860 (E_RNA)
where:
Base-Base interactions energy: -698.004
where: short stacking energy: -311.199
Base-Backbone interact. energy: 0.219
local terms energy: -374.273573
where:
bonds (distance) C4'-P energy: -88.033
bonds (distance) P-C4' energy: -68.460
flat angles C4'-P-C4' energy: -88.119
flat angles P-C4'-P energy: -59.616
tors. eta vs tors. theta energy: -70.046
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1763.685290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1763.685290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1764.759591 (E_RNA)
where:
Base-Base interactions energy: -1225.503
where: short stacking energy: -520.661
Base-Backbone interact. energy: -0.043
local terms energy: -539.213237
where:
bonds (distance) C4'-P energy: -91.592
bonds (distance) P-C4' energy: -96.574
flat angles C4'-P-C4' energy: -116.616
flat angles P-C4'-P energy: -73.996
tors. eta vs tors. theta energy: -160.435
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: 2, replica: 10
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -1678.772388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.772388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.884400 (E_RNA)
where:
Base-Base interactions energy: -1140.565
where: short stacking energy: -484.175
Base-Backbone interact. energy: -2.708
local terms energy: -536.611397
where:
bonds (distance) C4'-P energy: -92.530
bonds (distance) P-C4' energy: -99.043
flat angles C4'-P-C4' energy: -109.277
flat angles P-C4'-P energy: -79.679
tors. eta vs tors. theta energy: -156.083
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: 7
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -1556.247635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.247635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.876886 (E_RNA)
where:
Base-Base interactions energy: -1058.270
where: short stacking energy: -446.884
Base-Backbone interact. energy: -0.228
local terms energy: -499.378995
where:
bonds (distance) C4'-P energy: -94.574
bonds (distance) P-C4' energy: -87.381
flat angles C4'-P-C4' energy: -111.030
flat angles P-C4'-P energy: -71.975
tors. eta vs tors. theta energy: -134.418
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: 2
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -1490.774794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1490.774794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1492.292186 (E_RNA)
where:
Base-Base interactions energy: -1006.864
where: short stacking energy: -418.778
Base-Backbone interact. energy: -1.207
local terms energy: -484.221102
where:
bonds (distance) C4'-P energy: -91.788
bonds (distance) P-C4' energy: -91.226
flat angles C4'-P-C4' energy: -95.998
flat angles P-C4'-P energy: -71.405
tors. eta vs tors. theta energy: -133.805
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -1376.144266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.144266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.715922 (E_RNA)
where:
Base-Base interactions energy: -911.574
where: short stacking energy: -397.836
Base-Backbone interact. energy: 2.182
local terms energy: -467.323934
where:
bonds (distance) C4'-P energy: -93.616
bonds (distance) P-C4' energy: -97.245
flat angles C4'-P-C4' energy: -103.785
flat angles P-C4'-P energy: -59.700
tors. eta vs tors. theta energy: -112.978
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -1352.995676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.995676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.770870 (E_RNA)
where:
Base-Base interactions energy: -922.711
where: short stacking energy: -379.710
Base-Backbone interact. energy: -0.497
local terms energy: -430.563359
where:
bonds (distance) C4'-P energy: -82.589
bonds (distance) P-C4' energy: -81.600
flat angles C4'-P-C4' energy: -85.259
flat angles P-C4'-P energy: -69.897
tors. eta vs tors. theta energy: -111.219
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: 7, replica: 6
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -1192.683190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.683190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.711063 (E_RNA)
where:
Base-Base interactions energy: -791.596
where: short stacking energy: -343.999
Base-Backbone interact. energy: -0.025
local terms energy: -402.090011
where:
bonds (distance) C4'-P energy: -93.402
bonds (distance) P-C4' energy: -85.689
flat angles C4'-P-C4' energy: -85.000
flat angles P-C4'-P energy: -40.980
tors. eta vs tors. theta energy: -97.019
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: 8
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -1110.350025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.350025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.750597 (E_RNA)
where:
Base-Base interactions energy: -729.949
where: short stacking energy: -296.850
Base-Backbone interact. energy: -0.777
local terms energy: -381.024443
where:
bonds (distance) C4'-P energy: -75.646
bonds (distance) P-C4' energy: -78.895
flat angles C4'-P-C4' energy: -101.870
flat angles P-C4'-P energy: -42.471
tors. eta vs tors. theta energy: -82.143
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -1105.081783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.081783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.064895 (E_RNA)
where:
Base-Base interactions energy: -751.009
where: short stacking energy: -310.168
Base-Backbone interact. energy: 2.463
local terms energy: -357.518292
where:
bonds (distance) C4'-P energy: -71.947
bonds (distance) P-C4' energy: -89.445
flat angles C4'-P-C4' energy: -76.448
flat angles P-C4'-P energy: -53.924
tors. eta vs tors. theta energy: -65.754
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: 10, replica: 9
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -1065.701948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.701948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.511345 (E_RNA)
where:
Base-Base interactions energy: -703.655
where: short stacking energy: -297.804
Base-Backbone interact. energy: 6.536
local terms energy: -369.392018
where:
bonds (distance) C4'-P energy: -79.470
bonds (distance) P-C4' energy: -73.439
flat angles C4'-P-C4' energy: -82.873
flat angles P-C4'-P energy: -61.961
tors. eta vs tors. theta energy: -71.650
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: 1, replica: 1
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -1783.771383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1783.771383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1784.947129 (E_RNA)
where:
Base-Base interactions energy: -1246.976
where: short stacking energy: -518.225
Base-Backbone interact. energy: -1.611
local terms energy: -536.359210
where:
bonds (distance) C4'-P energy: -95.016
bonds (distance) P-C4' energy: -97.239
flat angles C4'-P-C4' energy: -104.814
flat angles P-C4'-P energy: -76.661
tors. eta vs tors. theta energy: -162.629
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: 2, replica: 10
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -1660.337852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.337852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.100191 (E_RNA)
where:
Base-Base interactions energy: -1113.888
where: short stacking energy: -487.466
Base-Backbone interact. energy: -0.131
local terms energy: -548.081369
where:
bonds (distance) C4'-P energy: -96.189
bonds (distance) P-C4' energy: -101.565
flat angles C4'-P-C4' energy: -111.740
flat angles P-C4'-P energy: -80.591
tors. eta vs tors. theta energy: -157.997
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: 3, replica: 7
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -1592.237843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.237843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.891773 (E_RNA)
where:
Base-Base interactions energy: -1071.325
where: short stacking energy: -461.824
Base-Backbone interact. energy: -0.124
local terms energy: -522.442318
where:
bonds (distance) C4'-P energy: -86.279
bonds (distance) P-C4' energy: -101.120
flat angles C4'-P-C4' energy: -108.320
flat angles P-C4'-P energy: -75.665
tors. eta vs tors. theta energy: -151.059
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: 4, replica: 2
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -1474.940016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1474.940016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1476.889689 (E_RNA)
where:
Base-Base interactions energy: -1000.611
where: short stacking energy: -427.425
Base-Backbone interact. energy: -3.465
local terms energy: -472.813667
where:
bonds (distance) C4'-P energy: -89.851
bonds (distance) P-C4' energy: -84.385
flat angles C4'-P-C4' energy: -99.307
flat angles P-C4'-P energy: -70.152
tors. eta vs tors. theta energy: -129.119
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: 5, replica: 5
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -1353.432432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.432432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.368719 (E_RNA)
where:
Base-Base interactions energy: -930.782
where: short stacking energy: -420.189
Base-Backbone interact. energy: -0.937
local terms energy: -422.650280
where:
bonds (distance) C4'-P energy: -69.289
bonds (distance) P-C4' energy: -86.898
flat angles C4'-P-C4' energy: -93.441
flat angles P-C4'-P energy: -47.203
tors. eta vs tors. theta energy: -125.820
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: 6, replica: 3
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -1311.552249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.552249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.001712 (E_RNA)
where:
Base-Base interactions energy: -896.634
where: short stacking energy: -375.063
Base-Backbone interact. energy: 1.510
local terms energy: -418.877669
where:
bonds (distance) C4'-P energy: -80.358
bonds (distance) P-C4' energy: -94.541
flat angles C4'-P-C4' energy: -84.561
flat angles P-C4'-P energy: -57.866
tors. eta vs tors. theta energy: -101.551
Dist. restrs. and SS energy: 2.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -1182.134875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.134875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.043734 (E_RNA)
where:
Base-Base interactions energy: -777.224
where: short stacking energy: -361.940
Base-Backbone interact. energy: 1.592
local terms energy: -408.411250
where:
bonds (distance) C4'-P energy: -76.800
bonds (distance) P-C4' energy: -83.312
flat angles C4'-P-C4' energy: -88.941
flat angles P-C4'-P energy: -50.691
tors. eta vs tors. theta energy: -108.668
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: 8, replica: 8
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -1151.453760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.453760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.581350 (E_RNA)
where:
Base-Base interactions energy: -749.207
where: short stacking energy: -324.284
Base-Backbone interact. energy: -1.800
local terms energy: -402.574871
where:
bonds (distance) C4'-P energy: -74.365
bonds (distance) P-C4' energy: -76.980
flat angles C4'-P-C4' energy: -103.379
flat angles P-C4'-P energy: -55.580
tors. eta vs tors. theta energy: -92.271
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: 9, replica: 4
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -1098.606465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.606465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.322640 (E_RNA)
where:
Base-Base interactions energy: -730.722
where: short stacking energy: -309.182
Base-Backbone interact. energy: -2.032
local terms energy: -368.568503
where:
bonds (distance) C4'-P energy: -71.852
bonds (distance) P-C4' energy: -72.459
flat angles C4'-P-C4' energy: -86.358
flat angles P-C4'-P energy: -57.293
tors. eta vs tors. theta energy: -80.606
Dist. restrs. and SS energy: 2.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -1067.570502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.570502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.317562 (E_RNA)
where:
Base-Base interactions energy: -676.171
where: short stacking energy: -283.932
Base-Backbone interact. energy: -3.394
local terms energy: -389.752646
where:
bonds (distance) C4'-P energy: -88.609
bonds (distance) P-C4' energy: -78.834
flat angles C4'-P-C4' energy: -91.726
flat angles P-C4'-P energy: -59.681
tors. eta vs tors. theta energy: -70.903
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: 1
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1782.450944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1782.450944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1783.196410 (E_RNA)
where:
Base-Base interactions energy: -1229.404
where: short stacking energy: -527.218
Base-Backbone interact. energy: -1.954
local terms energy: -551.838797
where:
bonds (distance) C4'-P energy: -104.297
bonds (distance) P-C4' energy: -103.097
flat angles C4'-P-C4' energy: -103.480
flat angles P-C4'-P energy: -76.494
tors. eta vs tors. theta energy: -164.471
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: 2, replica: 10
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -1636.595910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.595910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1638.380344 (E_RNA)
where:
Base-Base interactions energy: -1116.984
where: short stacking energy: -486.849
Base-Backbone interact. energy: -1.142
local terms energy: -520.254694
where:
bonds (distance) C4'-P energy: -109.895
bonds (distance) P-C4' energy: -86.525
flat angles C4'-P-C4' energy: -103.812
flat angles P-C4'-P energy: -68.997
tors. eta vs tors. theta energy: -151.027
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: 3, replica: 7
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -1593.466093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.466093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.280290 (E_RNA)
where:
Base-Base interactions energy: -1080.118
where: short stacking energy: -486.863
Base-Backbone interact. energy: -2.175
local terms energy: -511.986481
where:
bonds (distance) C4'-P energy: -93.811
bonds (distance) P-C4' energy: -91.643
flat angles C4'-P-C4' energy: -109.946
flat angles P-C4'-P energy: -69.769
tors. eta vs tors. theta energy: -146.818
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: 4, replica: 2
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -1474.351702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1474.351702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1475.481849 (E_RNA)
where:
Base-Base interactions energy: -1001.562
where: short stacking energy: -437.223
Base-Backbone interact. energy: -2.524
local terms energy: -471.396250
where:
bonds (distance) C4'-P energy: -84.107
bonds (distance) P-C4' energy: -90.257
flat angles C4'-P-C4' energy: -103.337
flat angles P-C4'-P energy: -62.876
tors. eta vs tors. theta energy: -130.819
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: 5, replica: 5
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -1341.542663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.542663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.068568 (E_RNA)
where:
Base-Base interactions energy: -875.108
where: short stacking energy: -390.517
Base-Backbone interact. energy: -0.634
local terms energy: -467.327387
where:
bonds (distance) C4'-P energy: -84.112
bonds (distance) P-C4' energy: -98.116
flat angles C4'-P-C4' energy: -105.653
flat angles P-C4'-P energy: -68.793
tors. eta vs tors. theta energy: -110.654
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: 6, replica: 3
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -1313.703188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.703188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.830006 (E_RNA)
where:
Base-Base interactions energy: -882.847
where: short stacking energy: -372.786
Base-Backbone interact. energy: -3.183
local terms energy: -429.800335
where:
bonds (distance) C4'-P energy: -79.289
bonds (distance) P-C4' energy: -83.434
flat angles C4'-P-C4' energy: -103.143
flat angles P-C4'-P energy: -58.698
tors. eta vs tors. theta energy: -105.237
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: 7, replica: 6
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -1222.898269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.898269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.294874 (E_RNA)
where:
Base-Base interactions energy: -795.869
where: short stacking energy: -360.398
Base-Backbone interact. energy: 1.081
local terms energy: -429.507629
where:
bonds (distance) C4'-P energy: -66.910
bonds (distance) P-C4' energy: -95.802
flat angles C4'-P-C4' energy: -96.454
flat angles P-C4'-P energy: -67.111
tors. eta vs tors. theta energy: -103.231
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: 8, replica: 8
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -1107.759130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.759130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.606879 (E_RNA)
where:
Base-Base interactions energy: -745.309
where: short stacking energy: -319.923
Base-Backbone interact. energy: 6.713
local terms energy: -370.010898
where:
bonds (distance) C4'-P energy: -81.046
bonds (distance) P-C4' energy: -83.989
flat angles C4'-P-C4' energy: -82.403
flat angles P-C4'-P energy: -48.471
tors. eta vs tors. theta energy: -74.102
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: 4
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -1069.800651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.800651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.575055 (E_RNA)
where:
Base-Base interactions energy: -726.983
where: short stacking energy: -327.886
Base-Backbone interact. energy: -0.316
local terms energy: -344.275705
where:
bonds (distance) C4'-P energy: -54.359
bonds (distance) P-C4' energy: -64.493
flat angles C4'-P-C4' energy: -90.376
flat angles P-C4'-P energy: -65.840
tors. eta vs tors. theta energy: -69.207
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: 10, replica: 9
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -1045.740593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.740593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.956928 (E_RNA)
where:
Base-Base interactions energy: -693.503
where: short stacking energy: -275.990
Base-Backbone interact. energy: -1.395
local terms energy: -352.059099
where:
bonds (distance) C4'-P energy: -80.063
bonds (distance) P-C4' energy: -70.126
flat angles C4'-P-C4' energy: -82.326
flat angles P-C4'-P energy: -48.386
tors. eta vs tors. theta energy: -71.158
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: 1, replica: 1
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -1777.761047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1777.761047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1778.715123 (E_RNA)
where:
Base-Base interactions energy: -1245.856
where: short stacking energy: -536.390
Base-Backbone interact. energy: -1.257
local terms energy: -531.602454
where:
bonds (distance) C4'-P energy: -87.835
bonds (distance) P-C4' energy: -92.289
flat angles C4'-P-C4' energy: -110.979
flat angles P-C4'-P energy: -76.780
tors. eta vs tors. theta energy: -163.719
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: 2, replica: 10
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -1605.418707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.418707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.259878 (E_RNA)
where:
Base-Base interactions energy: -1095.481
where: short stacking energy: -477.638
Base-Backbone interact. energy: -0.372
local terms energy: -510.406823
where:
bonds (distance) C4'-P energy: -84.280
bonds (distance) P-C4' energy: -89.572
flat angles C4'-P-C4' energy: -111.170
flat angles P-C4'-P energy: -79.764
tors. eta vs tors. theta energy: -145.621
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: 7
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -1594.650457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.650457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1595.563925 (E_RNA)
where:
Base-Base interactions energy: -1070.677
where: short stacking energy: -472.908
Base-Backbone interact. energy: -1.256
local terms energy: -523.630628
where:
bonds (distance) C4'-P energy: -92.892
bonds (distance) P-C4' energy: -93.035
flat angles C4'-P-C4' energy: -113.328
flat angles P-C4'-P energy: -72.394
tors. eta vs tors. theta energy: -151.982
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: 4, replica: 2
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -1451.074478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1451.074478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1453.084800 (E_RNA)
where:
Base-Base interactions energy: -970.486
where: short stacking energy: -413.453
Base-Backbone interact. energy: 0.110
local terms energy: -482.708171
where:
bonds (distance) C4'-P energy: -87.855
bonds (distance) P-C4' energy: -93.803
flat angles C4'-P-C4' energy: -90.753
flat angles P-C4'-P energy: -78.640
tors. eta vs tors. theta energy: -131.657
Dist. restrs. and SS energy: 2.010 (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: 3
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -1407.174565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.174565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.505936 (E_RNA)
where:
Base-Base interactions energy: -939.315
where: short stacking energy: -397.713
Base-Backbone interact. energy: 1.121
local terms energy: -470.311728
where:
bonds (distance) C4'-P energy: -97.351
bonds (distance) P-C4' energy: -99.264
flat angles C4'-P-C4' energy: -88.674
flat angles P-C4'-P energy: -74.803
tors. eta vs tors. theta energy: -110.219
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: 6, replica: 5
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -1283.349561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.349561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.230095 (E_RNA)
where:
Base-Base interactions energy: -863.090
where: short stacking energy: -356.573
Base-Backbone interact. energy: -2.684
local terms energy: -418.455833
where:
bonds (distance) C4'-P energy: -93.222
bonds (distance) P-C4' energy: -85.769
flat angles C4'-P-C4' energy: -94.558
flat angles P-C4'-P energy: -51.298
tors. eta vs tors. theta energy: -93.609
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -1218.886972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.886972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.822469 (E_RNA)
where:
Base-Base interactions energy: -786.941
where: short stacking energy: -321.208
Base-Backbone interact. energy: -0.607
local terms energy: -433.274507
where:
bonds (distance) C4'-P energy: -85.243
bonds (distance) P-C4' energy: -100.105
flat angles C4'-P-C4' energy: -94.884
flat angles P-C4'-P energy: -56.605
tors. eta vs tors. theta energy: -96.437
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: 8
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -1123.712013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.712013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.611436 (E_RNA)
where:
Base-Base interactions energy: -739.353
where: short stacking energy: -324.686
Base-Backbone interact. energy: -0.561
local terms energy: -386.697599
where:
bonds (distance) C4'-P energy: -69.033
bonds (distance) P-C4' energy: -86.112
flat angles C4'-P-C4' energy: -94.370
flat angles P-C4'-P energy: -58.301
tors. eta vs tors. theta energy: -78.881
Dist. restrs. and SS energy: 2.899 (S_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: 272
Temperature: 1.300000
Total energy: -1068.823826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.823826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.470867 (E_RNA)
where:
Base-Base interactions energy: -705.664
where: short stacking energy: -312.260
Base-Backbone interact. energy: 4.273
local terms energy: -370.079860
where:
bonds (distance) C4'-P energy: -68.720
bonds (distance) P-C4' energy: -91.060
flat angles C4'-P-C4' energy: -83.808
flat angles P-C4'-P energy: -50.512
tors. eta vs tors. theta energy: -75.981
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: 10, replica: 9
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -1069.397878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.397878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.434093 (E_RNA)
where:
Base-Base interactions energy: -696.012
where: short stacking energy: -283.567
Base-Backbone interact. energy: -1.434
local terms energy: -372.988472
where:
bonds (distance) C4'-P energy: -73.169
bonds (distance) P-C4' energy: -91.256
flat angles C4'-P-C4' energy: -87.545
flat angles P-C4'-P energy: -44.840
tors. eta vs tors. theta energy: -76.178
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: 1, replica: 1
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -1770.414477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1770.414477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1770.920082 (E_RNA)
where:
Base-Base interactions energy: -1229.015
where: short stacking energy: -520.481
Base-Backbone interact. energy: -3.330
local terms energy: -538.574629
where:
bonds (distance) C4'-P energy: -91.937
bonds (distance) P-C4' energy: -86.773
flat angles C4'-P-C4' energy: -111.305
flat angles P-C4'-P energy: -88.521
tors. eta vs tors. theta energy: -160.039
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: 2, replica: 10
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -1614.009595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.009595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.032117 (E_RNA)
where:
Base-Base interactions energy: -1091.214
where: short stacking energy: -475.647
Base-Backbone interact. energy: -1.539
local terms energy: -522.279430
where:
bonds (distance) C4'-P energy: -93.818
bonds (distance) P-C4' energy: -94.219
flat angles C4'-P-C4' energy: -109.945
flat angles P-C4'-P energy: -76.652
tors. eta vs tors. theta energy: -147.646
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: 7
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -1614.340780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.340780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.607970 (E_RNA)
where:
Base-Base interactions energy: -1085.255
where: short stacking energy: -494.631
Base-Backbone interact. energy: 1.443
local terms energy: -530.796276
where:
bonds (distance) C4'-P energy: -86.452
bonds (distance) P-C4' energy: -87.349
flat angles C4'-P-C4' energy: -110.236
flat angles P-C4'-P energy: -86.711
tors. eta vs tors. theta energy: -160.047
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: 4, replica: 2
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -1481.898194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1481.898194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1483.064109 (E_RNA)
where:
Base-Base interactions energy: -1002.448
where: short stacking energy: -440.702
Base-Backbone interact. energy: -2.039
local terms energy: -478.577529
where:
bonds (distance) C4'-P energy: -90.447
bonds (distance) P-C4' energy: -90.741
flat angles C4'-P-C4' energy: -100.171
flat angles P-C4'-P energy: -67.732
tors. eta vs tors. theta energy: -129.485
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: 3
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -1347.308923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.308923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.387656 (E_RNA)
where:
Base-Base interactions energy: -909.681
where: short stacking energy: -371.982
Base-Backbone interact. energy: -1.359
local terms energy: -437.347770
where:
bonds (distance) C4'-P energy: -91.450
bonds (distance) P-C4' energy: -92.559
flat angles C4'-P-C4' energy: -79.081
flat angles P-C4'-P energy: -71.816
tors. eta vs tors. theta energy: -102.442
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: 5
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -1266.660639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.660639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.675295 (E_RNA)
where:
Base-Base interactions energy: -851.579
where: short stacking energy: -366.404
Base-Backbone interact. energy: 3.426
local terms energy: -420.522740
where:
bonds (distance) C4'-P energy: -85.753
bonds (distance) P-C4' energy: -88.644
flat angles C4'-P-C4' energy: -96.528
flat angles P-C4'-P energy: -51.257
tors. eta vs tors. theta energy: -98.341
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: 6
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -1217.754171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.754171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.705601 (E_RNA)
where:
Base-Base interactions energy: -810.344
where: short stacking energy: -342.928
Base-Backbone interact. energy: 2.080
local terms energy: -410.440895
where:
bonds (distance) C4'-P energy: -78.683
bonds (distance) P-C4' energy: -95.411
flat angles C4'-P-C4' energy: -98.760
flat angles P-C4'-P energy: -51.841
tors. eta vs tors. theta energy: -85.747
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: 8
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -1140.331401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.331401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.152941 (E_RNA)
where:
Base-Base interactions energy: -758.744
where: short stacking energy: -327.865
Base-Backbone interact. energy: -1.328
local terms energy: -382.080404
where:
bonds (distance) C4'-P energy: -86.958
bonds (distance) P-C4' energy: -72.829
flat angles C4'-P-C4' energy: -86.069
flat angles P-C4'-P energy: -51.733
tors. eta vs tors. theta energy: -84.492
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: 9, replica: 4
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -1104.065877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.065877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.563318 (E_RNA)
where:
Base-Base interactions energy: -727.938
where: short stacking energy: -300.383
Base-Backbone interact. energy: -0.265
local terms energy: -377.359701
where:
bonds (distance) C4'-P energy: -59.972
bonds (distance) P-C4' energy: -75.314
flat angles C4'-P-C4' energy: -90.472
flat angles P-C4'-P energy: -66.806
tors. eta vs tors. theta energy: -84.795
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -1074.400907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.400907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.581291 (E_RNA)
where:
Base-Base interactions energy: -696.019
where: short stacking energy: -303.599
Base-Backbone interact. energy: -1.597
local terms energy: -378.964530
where:
bonds (distance) C4'-P energy: -71.442
bonds (distance) P-C4' energy: -81.637
flat angles C4'-P-C4' energy: -90.582
flat angles P-C4'-P energy: -50.225
tors. eta vs tors. theta energy: -85.079
Dist. restrs. and SS energy: 2.180 (S_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: 274
Temperature: 0.900000
Total energy: -1750.400408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1750.400408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1751.209149 (E_RNA)
where:
Base-Base interactions energy: -1217.281
where: short stacking energy: -498.063
Base-Backbone interact. energy: -2.568
local terms energy: -531.360655
where:
bonds (distance) C4'-P energy: -96.138
bonds (distance) P-C4' energy: -101.854
flat angles C4'-P-C4' energy: -106.382
flat angles P-C4'-P energy: -78.232
tors. eta vs tors. theta energy: -148.755
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: 10
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -1609.335981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.335981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.906839 (E_RNA)
where:
Base-Base interactions energy: -1100.420
where: short stacking energy: -486.851
Base-Backbone interact. energy: -1.013
local terms energy: -508.474011
where:
bonds (distance) C4'-P energy: -92.494
bonds (distance) P-C4' energy: -95.380
flat angles C4'-P-C4' energy: -102.682
flat angles P-C4'-P energy: -68.248
tors. eta vs tors. theta energy: -149.670
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -1598.664897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1598.664897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.574267 (E_RNA)
where:
Base-Base interactions energy: -1090.915
where: short stacking energy: -482.091
Base-Backbone interact. energy: -1.142
local terms energy: -507.516442
where:
bonds (distance) C4'-P energy: -99.242
bonds (distance) P-C4' energy: -91.003
flat angles C4'-P-C4' energy: -106.055
flat angles P-C4'-P energy: -62.641
tors. eta vs tors. theta energy: -148.574
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: 4, replica: 2
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -1468.640873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.640873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.955679 (E_RNA)
where:
Base-Base interactions energy: -989.455
where: short stacking energy: -442.616
Base-Backbone interact. energy: 0.656
local terms energy: -481.156677
where:
bonds (distance) C4'-P energy: -85.478
bonds (distance) P-C4' energy: -98.116
flat angles C4'-P-C4' energy: -93.903
flat angles P-C4'-P energy: -65.981
tors. eta vs tors. theta energy: -137.679
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -1365.799300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.799300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.920774 (E_RNA)
where:
Base-Base interactions energy: -931.707
where: short stacking energy: -391.188
Base-Backbone interact. energy: -1.781
local terms energy: -433.432843
where:
bonds (distance) C4'-P energy: -85.021
bonds (distance) P-C4' energy: -90.095
flat angles C4'-P-C4' energy: -84.844
flat angles P-C4'-P energy: -59.497
tors. eta vs tors. theta energy: -113.976
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: 6, replica: 5
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -1289.914391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.914391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.688287 (E_RNA)
where:
Base-Base interactions energy: -868.625
where: short stacking energy: -355.759
Base-Backbone interact. energy: -2.591
local terms energy: -419.472318
where:
bonds (distance) C4'-P energy: -67.601
bonds (distance) P-C4' energy: -79.421
flat angles C4'-P-C4' energy: -95.727
flat angles P-C4'-P energy: -76.994
tors. eta vs tors. theta energy: -99.730
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: 7, replica: 6
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -1250.106545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.106545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.190818 (E_RNA)
where:
Base-Base interactions energy: -832.121
where: short stacking energy: -364.388
Base-Backbone interact. energy: 1.014
local terms energy: -420.083886
where:
bonds (distance) C4'-P energy: -92.884
bonds (distance) P-C4' energy: -79.105
flat angles C4'-P-C4' energy: -91.059
flat angles P-C4'-P energy: -55.930
tors. eta vs tors. theta energy: -101.105
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -1146.076006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.076006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.110981 (E_RNA)
where:
Base-Base interactions energy: -745.023
where: short stacking energy: -311.688
Base-Backbone interact. energy: -1.528
local terms energy: -401.560486
where:
bonds (distance) C4'-P energy: -96.866
bonds (distance) P-C4' energy: -75.363
flat angles C4'-P-C4' energy: -87.337
flat angles P-C4'-P energy: -53.469
tors. eta vs tors. theta energy: -88.525
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: 9, replica: 4
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -1087.685602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.685602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.113949 (E_RNA)
where:
Base-Base interactions energy: -709.402
where: short stacking energy: -301.372
Base-Backbone interact. energy: -0.812
local terms energy: -378.900170
where:
bonds (distance) C4'-P energy: -72.096
bonds (distance) P-C4' energy: -79.097
flat angles C4'-P-C4' energy: -101.602
flat angles P-C4'-P energy: -50.224
tors. eta vs tors. theta energy: -75.881
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: 10, replica: 9
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -1068.070633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.070633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.243009 (E_RNA)
where:
Base-Base interactions energy: -689.334
where: short stacking energy: -313.017
Base-Backbone interact. energy: -0.800
local terms energy: -379.108723
where:
bonds (distance) C4'-P energy: -74.487
bonds (distance) P-C4' energy: -74.389
flat angles C4'-P-C4' energy: -94.691
flat angles P-C4'-P energy: -64.887
tors. eta vs tors. theta energy: -70.654
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: 1
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -1790.442181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1790.442181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1791.136773 (E_RNA)
where:
Base-Base interactions energy: -1233.775
where: short stacking energy: -526.998
Base-Backbone interact. energy: -2.491
local terms energy: -554.870850
where:
bonds (distance) C4'-P energy: -92.779
bonds (distance) P-C4' energy: -96.837
flat angles C4'-P-C4' energy: -119.989
flat angles P-C4'-P energy: -79.908
tors. eta vs tors. theta energy: -165.358
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: 2, replica: 10
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -1609.209304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.209304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.110964 (E_RNA)
where:
Base-Base interactions energy: -1120.353
where: short stacking energy: -473.011
Base-Backbone interact. energy: -1.626
local terms energy: -489.131671
where:
bonds (distance) C4'-P energy: -81.438
bonds (distance) P-C4' energy: -99.971
flat angles C4'-P-C4' energy: -106.556
flat angles P-C4'-P energy: -64.258
tors. eta vs tors. theta energy: -136.909
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: 3, replica: 7
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -1589.153851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1589.153851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.870802 (E_RNA)
where:
Base-Base interactions energy: -1082.355
where: short stacking energy: -498.537
Base-Backbone interact. energy: -1.593
local terms energy: -505.923761
where:
bonds (distance) C4'-P energy: -96.286
bonds (distance) P-C4' energy: -87.919
flat angles C4'-P-C4' energy: -117.734
flat angles P-C4'-P energy: -54.155
tors. eta vs tors. theta energy: -149.830
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: 275
Temperature: 1.050000
Total energy: -1513.197503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.197503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.037848 (E_RNA)
where:
Base-Base interactions energy: -1031.496
where: short stacking energy: -451.039
Base-Backbone interact. energy: -0.479
local terms energy: -482.063183
where:
bonds (distance) C4'-P energy: -79.838
bonds (distance) P-C4' energy: -99.391
flat angles C4'-P-C4' energy: -102.889
flat angles P-C4'-P energy: -59.070
tors. eta vs tors. theta energy: -140.875
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -1410.988095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.988095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.284013 (E_RNA)
where:
Base-Base interactions energy: -955.018
where: short stacking energy: -422.826
Base-Backbone interact. energy: -3.828
local terms energy: -453.438802
where:
bonds (distance) C4'-P energy: -88.162
bonds (distance) P-C4' energy: -85.495
flat angles C4'-P-C4' energy: -103.838
flat angles P-C4'-P energy: -61.243
tors. eta vs tors. theta energy: -114.701
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: 6, replica: 5
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -1258.802546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.802546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.785984 (E_RNA)
where:
Base-Base interactions energy: -815.394
where: short stacking energy: -336.101
Base-Backbone interact. energy: -0.689
local terms energy: -443.702708
where:
bonds (distance) C4'-P energy: -83.704
bonds (distance) P-C4' energy: -105.092
flat angles C4'-P-C4' energy: -89.484
flat angles P-C4'-P energy: -68.970
tors. eta vs tors. theta energy: -96.453
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: 7, replica: 6
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -1238.134602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.134602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.517781 (E_RNA)
where:
Base-Base interactions energy: -844.301
where: short stacking energy: -358.449
Base-Backbone interact. energy: 3.354
local terms energy: -398.570211
where:
bonds (distance) C4'-P energy: -86.824
bonds (distance) P-C4' energy: -78.296
flat angles C4'-P-C4' energy: -84.399
flat angles P-C4'-P energy: -54.370
tors. eta vs tors. theta energy: -94.681
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: 8, replica: 8
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -1143.801454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.801454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.371603 (E_RNA)
where:
Base-Base interactions energy: -770.274
where: short stacking energy: -343.247
Base-Backbone interact. energy: 1.974
local terms energy: -376.071678
where:
bonds (distance) C4'-P energy: -84.845
bonds (distance) P-C4' energy: -75.042
flat angles C4'-P-C4' energy: -87.876
flat angles P-C4'-P energy: -42.132
tors. eta vs tors. theta energy: -86.176
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -1117.738747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.738747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.994865 (E_RNA)
where:
Base-Base interactions energy: -725.291
where: short stacking energy: -307.852
Base-Backbone interact. energy: -1.204
local terms energy: -392.500295
where:
bonds (distance) C4'-P energy: -86.088
bonds (distance) P-C4' energy: -88.198
flat angles C4'-P-C4' energy: -92.607
flat angles P-C4'-P energy: -43.280
tors. eta vs tors. theta energy: -82.327
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: 9
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -1066.544211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.544211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.367742 (E_RNA)
where:
Base-Base interactions energy: -687.211
where: short stacking energy: -293.201
Base-Backbone interact. energy: -1.523
local terms energy: -379.633984
where:
bonds (distance) C4'-P energy: -78.535
bonds (distance) P-C4' energy: -90.445
flat angles C4'-P-C4' energy: -77.805
flat angles P-C4'-P energy: -61.460
tors. eta vs tors. theta energy: -71.389
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: 1, replica: 1
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -1754.082818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1754.082818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1755.991298 (E_RNA)
where:
Base-Base interactions energy: -1209.539
where: short stacking energy: -509.690
Base-Backbone interact. energy: -1.804
local terms energy: -544.648169
where:
bonds (distance) C4'-P energy: -98.809
bonds (distance) P-C4' energy: -104.356
flat angles C4'-P-C4' energy: -109.969
flat angles P-C4'-P energy: -70.424
tors. eta vs tors. theta energy: -161.090
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: 2, replica: 10
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -1629.240545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.240545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.461982 (E_RNA)
where:
Base-Base interactions energy: -1108.472
where: short stacking energy: -467.059
Base-Backbone interact. energy: -1.106
local terms energy: -519.884041
where:
bonds (distance) C4'-P energy: -95.265
bonds (distance) P-C4' energy: -102.786
flat angles C4'-P-C4' energy: -106.123
flat angles P-C4'-P energy: -73.524
tors. eta vs tors. theta energy: -142.186
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -1577.244776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.244776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.288864 (E_RNA)
where:
Base-Base interactions energy: -1072.316
where: short stacking energy: -462.626
Base-Backbone interact. energy: -2.967
local terms energy: -503.006018
where:
bonds (distance) C4'-P energy: -87.866
bonds (distance) P-C4' energy: -93.380
flat angles C4'-P-C4' energy: -101.800
flat angles P-C4'-P energy: -77.686
tors. eta vs tors. theta energy: -142.274
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: 2
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -1541.086019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1541.086019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1542.064209 (E_RNA)
where:
Base-Base interactions energy: -1057.421
where: short stacking energy: -451.980
Base-Backbone interact. energy: -2.482
local terms energy: -482.161782
where:
bonds (distance) C4'-P energy: -87.621
bonds (distance) P-C4' energy: -77.199
flat angles C4'-P-C4' energy: -103.843
flat angles P-C4'-P energy: -70.914
tors. eta vs tors. theta energy: -142.584
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: 3
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -1381.790604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.790604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1383.216540 (E_RNA)
where:
Base-Base interactions energy: -948.997
where: short stacking energy: -420.574
Base-Backbone interact. energy: -1.288
local terms energy: -432.932166
where:
bonds (distance) C4'-P energy: -80.029
bonds (distance) P-C4' energy: -70.353
flat angles C4'-P-C4' energy: -96.520
flat angles P-C4'-P energy: -61.621
tors. eta vs tors. theta energy: -124.409
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -1282.733231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.733231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.191764 (E_RNA)
where:
Base-Base interactions energy: -854.945
where: short stacking energy: -372.348
Base-Backbone interact. energy: 0.103
local terms energy: -429.349071
where:
bonds (distance) C4'-P energy: -79.978
bonds (distance) P-C4' energy: -75.954
flat angles C4'-P-C4' energy: -106.762
flat angles P-C4'-P energy: -60.012
tors. eta vs tors. theta energy: -106.643
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -1242.632980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.632980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.727671 (E_RNA)
where:
Base-Base interactions energy: -824.541
where: short stacking energy: -359.492
Base-Backbone interact. energy: -1.116
local terms energy: -418.070586
where:
bonds (distance) C4'-P energy: -93.458
bonds (distance) P-C4' energy: -91.289
flat angles C4'-P-C4' energy: -83.203
flat angles P-C4'-P energy: -60.375
tors. eta vs tors. theta energy: -89.746
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: 8, replica: 8
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -1150.661161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.661161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.974946 (E_RNA)
where:
Base-Base interactions energy: -747.934
where: short stacking energy: -340.372
Base-Backbone interact. energy: -2.197
local terms energy: -401.843782
where:
bonds (distance) C4'-P energy: -91.751
bonds (distance) P-C4' energy: -76.662
flat angles C4'-P-C4' energy: -85.178
flat angles P-C4'-P energy: -55.594
tors. eta vs tors. theta energy: -92.659
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: 9, replica: 9
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -1109.399243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.399243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.057107 (E_RNA)
where:
Base-Base interactions energy: -707.847
where: short stacking energy: -288.756
Base-Backbone interact. energy: -0.244
local terms energy: -402.965528
where:
bonds (distance) C4'-P energy: -80.653
bonds (distance) P-C4' energy: -88.005
flat angles C4'-P-C4' energy: -97.067
flat angles P-C4'-P energy: -54.566
tors. eta vs tors. theta energy: -82.674
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: 10, replica: 4
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -1059.037234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.037234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.861775 (E_RNA)
where:
Base-Base interactions energy: -694.828
where: short stacking energy: -298.540
Base-Backbone interact. energy: -3.114
local terms energy: -361.919679
where:
bonds (distance) C4'-P energy: -64.528
bonds (distance) P-C4' energy: -89.659
flat angles C4'-P-C4' energy: -76.198
flat angles P-C4'-P energy: -34.837
tors. eta vs tors. theta energy: -96.698
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: 1, replica: 1
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1782.319607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1782.319607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1783.301468 (E_RNA)
where:
Base-Base interactions energy: -1236.228
where: short stacking energy: -497.087
Base-Backbone interact. energy: -2.118
local terms energy: -544.955488
where:
bonds (distance) C4'-P energy: -96.904
bonds (distance) P-C4' energy: -96.669
flat angles C4'-P-C4' energy: -110.936
flat angles P-C4'-P energy: -77.210
tors. eta vs tors. theta energy: -163.237
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: 2, replica: 10
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -1642.660359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.660359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.917430 (E_RNA)
where:
Base-Base interactions energy: -1136.269
where: short stacking energy: -477.115
Base-Backbone interact. energy: -0.407
local terms energy: -507.240923
where:
bonds (distance) C4'-P energy: -94.572
bonds (distance) P-C4' energy: -85.009
flat angles C4'-P-C4' energy: -112.454
flat angles P-C4'-P energy: -72.575
tors. eta vs tors. theta energy: -142.631
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -1594.456386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.456386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.921831 (E_RNA)
where:
Base-Base interactions energy: -1079.957
where: short stacking energy: -480.258
Base-Backbone interact. energy: -0.625
local terms energy: -514.339160
where:
bonds (distance) C4'-P energy: -94.166
bonds (distance) P-C4' energy: -84.951
flat angles C4'-P-C4' energy: -110.278
flat angles P-C4'-P energy: -78.854
tors. eta vs tors. theta energy: -146.090
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -1517.198098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.198098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.273171 (E_RNA)
where:
Base-Base interactions energy: -1025.552
where: short stacking energy: -459.385
Base-Backbone interact. energy: 0.064
local terms energy: -492.784367
where:
bonds (distance) C4'-P energy: -89.942
bonds (distance) P-C4' energy: -84.319
flat angles C4'-P-C4' energy: -96.982
flat angles P-C4'-P energy: -72.040
tors. eta vs tors. theta energy: -149.502
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: 5, replica: 3
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -1363.672571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.672571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.335137 (E_RNA)
where:
Base-Base interactions energy: -915.845
where: short stacking energy: -379.008
Base-Backbone interact. energy: -0.962
local terms energy: -447.527776
where:
bonds (distance) C4'-P energy: -96.028
bonds (distance) P-C4' energy: -72.962
flat angles C4'-P-C4' energy: -96.850
flat angles P-C4'-P energy: -63.735
tors. eta vs tors. theta energy: -117.953
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: 6, replica: 6
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -1255.623106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.623106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.564265 (E_RNA)
where:
Base-Base interactions energy: -831.482
where: short stacking energy: -339.493
Base-Backbone interact. energy: -1.986
local terms energy: -423.095831
where:
bonds (distance) C4'-P energy: -100.868
bonds (distance) P-C4' energy: -77.072
flat angles C4'-P-C4' energy: -89.353
flat angles P-C4'-P energy: -62.907
tors. eta vs tors. theta energy: -92.896
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: 7, replica: 5
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -1209.682841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.682841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.530133 (E_RNA)
where:
Base-Base interactions energy: -818.727
where: short stacking energy: -361.609
Base-Backbone interact. energy: 1.097
local terms energy: -392.899892
where:
bonds (distance) C4'-P energy: -68.761
bonds (distance) P-C4' energy: -81.430
flat angles C4'-P-C4' energy: -88.377
flat angles P-C4'-P energy: -52.814
tors. eta vs tors. theta energy: -101.518
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: 9
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -1138.722830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.722830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.025715 (E_RNA)
where:
Base-Base interactions energy: -763.148
where: short stacking energy: -343.955
Base-Backbone interact. energy: -0.960
local terms energy: -375.917178
where:
bonds (distance) C4'-P energy: -61.393
bonds (distance) P-C4' energy: -85.218
flat angles C4'-P-C4' energy: -73.450
flat angles P-C4'-P energy: -62.479
tors. eta vs tors. theta energy: -93.378
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: 9, replica: 8
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -1129.195935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.195935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.911488 (E_RNA)
where:
Base-Base interactions energy: -742.552
where: short stacking energy: -311.698
Base-Backbone interact. energy: 2.511
local terms energy: -390.870611
where:
bonds (distance) C4'-P energy: -87.356
bonds (distance) P-C4' energy: -77.121
flat angles C4'-P-C4' energy: -85.523
flat angles P-C4'-P energy: -59.049
tors. eta vs tors. theta energy: -81.822
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -1047.598625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.598625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.396660 (E_RNA)
where:
Base-Base interactions energy: -713.740
where: short stacking energy: -306.399
Base-Backbone interact. energy: 5.720
local terms energy: -340.376492
where:
bonds (distance) C4'-P energy: -73.589
bonds (distance) P-C4' energy: -73.785
flat angles C4'-P-C4' energy: -75.498
flat angles P-C4'-P energy: -50.779
tors. eta vs tors. theta energy: -66.725
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: 1, replica: 1
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1759.744528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1759.744528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.996631 (E_RNA)
where:
Base-Base interactions energy: -1236.941
where: short stacking energy: -522.851
Base-Backbone interact. energy: -3.023
local terms energy: -521.032255
where:
bonds (distance) C4'-P energy: -89.429
bonds (distance) P-C4' energy: -89.307
flat angles C4'-P-C4' energy: -113.000
flat angles P-C4'-P energy: -76.970
tors. eta vs tors. theta energy: -152.326
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: 2, replica: 10
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -1593.168519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.168519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.103995 (E_RNA)
where:
Base-Base interactions energy: -1089.290
where: short stacking energy: -460.495
Base-Backbone interact. energy: 2.419
local terms energy: -507.232790
where:
bonds (distance) C4'-P energy: -93.111
bonds (distance) P-C4' energy: -95.241
flat angles C4'-P-C4' energy: -112.127
flat angles P-C4'-P energy: -76.250
tors. eta vs tors. theta energy: -130.505
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -1541.060475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1541.060475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1542.072474 (E_RNA)
where:
Base-Base interactions energy: -1054.218
where: short stacking energy: -454.047
Base-Backbone interact. energy: -1.102
local terms energy: -486.752362
where:
bonds (distance) C4'-P energy: -86.712
bonds (distance) P-C4' energy: -87.667
flat angles C4'-P-C4' energy: -113.520
flat angles P-C4'-P energy: -68.168
tors. eta vs tors. theta energy: -130.686
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -1612.977149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1612.977149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1613.789849 (E_RNA)
where:
Base-Base interactions energy: -1108.658
where: short stacking energy: -463.141
Base-Backbone interact. energy: -1.536
local terms energy: -503.596277
where:
bonds (distance) C4'-P energy: -87.232
bonds (distance) P-C4' energy: -100.414
flat angles C4'-P-C4' energy: -105.142
flat angles P-C4'-P energy: -67.332
tors. eta vs tors. theta energy: -143.478
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: 3
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -1357.058519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.058519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.953580 (E_RNA)
where:
Base-Base interactions energy: -895.153
where: short stacking energy: -390.700
Base-Backbone interact. energy: -0.449
local terms energy: -462.351830
where:
bonds (distance) C4'-P energy: -87.499
bonds (distance) P-C4' energy: -102.121
flat angles C4'-P-C4' energy: -91.760
flat angles P-C4'-P energy: -66.066
tors. eta vs tors. theta energy: -114.905
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: 6, replica: 6
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -1261.349960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.349960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.546516 (E_RNA)
where:
Base-Base interactions energy: -842.326
where: short stacking energy: -369.244
Base-Backbone interact. energy: -1.314
local terms energy: -419.906287
where:
bonds (distance) C4'-P energy: -89.269
bonds (distance) P-C4' energy: -84.028
flat angles C4'-P-C4' energy: -91.831
flat angles P-C4'-P energy: -55.250
tors. eta vs tors. theta energy: -99.529
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -1245.690767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.690767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.162831 (E_RNA)
where:
Base-Base interactions energy: -795.034
where: short stacking energy: -343.982
Base-Backbone interact. energy: -1.729
local terms energy: -450.400038
where:
bonds (distance) C4'-P energy: -97.116
bonds (distance) P-C4' energy: -89.811
flat angles C4'-P-C4' energy: -89.951
flat angles P-C4'-P energy: -71.160
tors. eta vs tors. theta energy: -102.362
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: 8, replica: 9
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -1131.301661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.301661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.277754 (E_RNA)
where:
Base-Base interactions energy: -717.759
where: short stacking energy: -314.702
Base-Backbone interact. energy: -0.302
local terms energy: -416.216157
where:
bonds (distance) C4'-P energy: -83.084
bonds (distance) P-C4' energy: -101.481
flat angles C4'-P-C4' energy: -91.021
flat angles P-C4'-P energy: -52.707
tors. eta vs tors. theta energy: -87.924
Dist. restrs. and SS energy: 2.976 (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: 4
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -1062.761537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.761537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.793264 (E_RNA)
where:
Base-Base interactions energy: -714.690
where: short stacking energy: -331.275
Base-Backbone interact. energy: -2.462
local terms energy: -347.640892
where:
bonds (distance) C4'-P energy: -74.894
bonds (distance) P-C4' energy: -75.432
flat angles C4'-P-C4' energy: -75.989
flat angles P-C4'-P energy: -51.268
tors. eta vs tors. theta energy: -70.057
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: 10, replica: 8
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -1069.857118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.857118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.943502 (E_RNA)
where:
Base-Base interactions energy: -703.759
where: short stacking energy: -283.838
Base-Backbone interact. energy: -0.189
local terms energy: -366.995080
where:
bonds (distance) C4'-P energy: -80.313
bonds (distance) P-C4' energy: -76.495
flat angles C4'-P-C4' energy: -84.305
flat angles P-C4'-P energy: -52.281
tors. eta vs tors. theta energy: -73.600
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: 1, replica: 1
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -1766.177736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1766.177736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1767.270125 (E_RNA)
where:
Base-Base interactions energy: -1243.415
where: short stacking energy: -502.124
Base-Backbone interact. energy: 0.333
local terms energy: -524.188354
where:
bonds (distance) C4'-P energy: -93.884
bonds (distance) P-C4' energy: -95.641
flat angles C4'-P-C4' energy: -112.422
flat angles P-C4'-P energy: -68.907
tors. eta vs tors. theta energy: -153.334
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: 2, replica: 10
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -1648.737929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1648.737929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.813496 (E_RNA)
where:
Base-Base interactions energy: -1146.365
where: short stacking energy: -503.517
Base-Backbone interact. energy: -0.423
local terms energy: -503.024592
where:
bonds (distance) C4'-P energy: -79.249
bonds (distance) P-C4' energy: -84.254
flat angles C4'-P-C4' energy: -117.248
flat angles P-C4'-P energy: -76.126
tors. eta vs tors. theta energy: -146.147
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: 2
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -1551.091404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.091404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.374541 (E_RNA)
where:
Base-Base interactions energy: -1055.804
where: short stacking energy: -466.847
Base-Backbone interact. energy: 1.365
local terms energy: -497.935806
where:
bonds (distance) C4'-P energy: -89.518
bonds (distance) P-C4' energy: -96.357
flat angles C4'-P-C4' energy: -106.515
flat angles P-C4'-P energy: -64.160
tors. eta vs tors. theta energy: -141.386
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -1542.755807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1542.755807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1543.527867 (E_RNA)
where:
Base-Base interactions energy: -1055.966
where: short stacking energy: -433.186
Base-Backbone interact. energy: 0.584
local terms energy: -488.145808
where:
bonds (distance) C4'-P energy: -79.533
bonds (distance) P-C4' energy: -92.796
flat angles C4'-P-C4' energy: -97.759
flat angles P-C4'-P energy: -73.568
tors. eta vs tors. theta energy: -144.490
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: 3
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -1354.745332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.745332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.545465 (E_RNA)
where:
Base-Base interactions energy: -925.075
where: short stacking energy: -385.277
Base-Backbone interact. energy: -1.024
local terms energy: -429.445877
where:
bonds (distance) C4'-P energy: -74.668
bonds (distance) P-C4' energy: -77.224
flat angles C4'-P-C4' energy: -100.430
flat angles P-C4'-P energy: -73.154
tors. eta vs tors. theta energy: -103.971
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: 5
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -1263.709416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.709416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.482204 (E_RNA)
where:
Base-Base interactions energy: -843.223
where: short stacking energy: -358.782
Base-Backbone interact. energy: 1.043
local terms energy: -422.302292
where:
bonds (distance) C4'-P energy: -69.106
bonds (distance) P-C4' energy: -92.050
flat angles C4'-P-C4' energy: -93.845
flat angles P-C4'-P energy: -62.746
tors. eta vs tors. theta energy: -104.555
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: 279
Temperature: 1.200000
Total energy: -1243.070200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.070200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.459270 (E_RNA)
where:
Base-Base interactions energy: -819.929
where: short stacking energy: -352.648
Base-Backbone interact. energy: -0.329
local terms energy: -423.201014
where:
bonds (distance) C4'-P energy: -92.258
bonds (distance) P-C4' energy: -94.819
flat angles C4'-P-C4' energy: -73.706
flat angles P-C4'-P energy: -67.857
tors. eta vs tors. theta energy: -94.561
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: 8, replica: 9
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -1114.381253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.381253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.714290 (E_RNA)
where:
Base-Base interactions energy: -735.282
where: short stacking energy: -303.107
Base-Backbone interact. energy: -1.518
local terms energy: -378.914353
where:
bonds (distance) C4'-P energy: -81.031
bonds (distance) P-C4' energy: -84.522
flat angles C4'-P-C4' energy: -95.451
flat angles P-C4'-P energy: -51.590
tors. eta vs tors. theta energy: -66.320
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -1085.802198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.802198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.169681 (E_RNA)
where:
Base-Base interactions energy: -713.923
where: short stacking energy: -299.321
Base-Backbone interact. energy: -2.631
local terms energy: -369.614914
where:
bonds (distance) C4'-P energy: -76.936
bonds (distance) P-C4' energy: -89.421
flat angles C4'-P-C4' energy: -74.433
flat angles P-C4'-P energy: -59.859
tors. eta vs tors. theta energy: -68.966
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: 10, replica: 8
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -1071.886619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.886619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.315305 (E_RNA)
where:
Base-Base interactions energy: -687.414
where: short stacking energy: -297.480
Base-Backbone interact. energy: -0.284
local terms energy: -385.617127
where:
bonds (distance) C4'-P energy: -89.996
bonds (distance) P-C4' energy: -76.056
flat angles C4'-P-C4' energy: -81.202
flat angles P-C4'-P energy: -58.953
tors. eta vs tors. theta energy: -79.410
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: 1, replica: 1
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -1773.986901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1773.986901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1775.092590 (E_RNA)
where:
Base-Base interactions energy: -1252.320
where: short stacking energy: -519.738
Base-Backbone interact. energy: -2.101
local terms energy: -520.671304
where:
bonds (distance) C4'-P energy: -93.952
bonds (distance) P-C4' energy: -92.730
flat angles C4'-P-C4' energy: -109.993
flat angles P-C4'-P energy: -62.456
tors. eta vs tors. theta energy: -161.541
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: 10
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -1647.647408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.647408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.230365 (E_RNA)
where:
Base-Base interactions energy: -1127.933
where: short stacking energy: -480.841
Base-Backbone interact. energy: -3.435
local terms energy: -517.861867
where:
bonds (distance) C4'-P energy: -106.781
bonds (distance) P-C4' energy: -99.335
flat angles C4'-P-C4' energy: -98.624
flat angles P-C4'-P energy: -64.096
tors. eta vs tors. theta energy: -149.026
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: 3, replica: 7
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -1578.106327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1578.106327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.793088 (E_RNA)
where:
Base-Base interactions energy: -1059.613
where: short stacking energy: -460.267
Base-Backbone interact. energy: -0.732
local terms energy: -518.447817
where:
bonds (distance) C4'-P energy: -93.920
bonds (distance) P-C4' energy: -104.531
flat angles C4'-P-C4' energy: -103.731
flat angles P-C4'-P energy: -67.845
tors. eta vs tors. theta energy: -148.421
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -1522.717087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.717087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.905042 (E_RNA)
where:
Base-Base interactions energy: -1038.305
where: short stacking energy: -440.970
Base-Backbone interact. energy: -1.398
local terms energy: -484.202363
where:
bonds (distance) C4'-P energy: -91.763
bonds (distance) P-C4' energy: -80.757
flat angles C4'-P-C4' energy: -105.919
flat angles P-C4'-P energy: -73.300
tors. eta vs tors. theta energy: -132.464
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: 5, replica: 3
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -1372.317960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.317960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.762880 (E_RNA)
where:
Base-Base interactions energy: -933.418
where: short stacking energy: -416.728
Base-Backbone interact. energy: 1.046
local terms energy: -441.390948
where:
bonds (distance) C4'-P energy: -73.049
bonds (distance) P-C4' energy: -78.701
flat angles C4'-P-C4' energy: -99.776
flat angles P-C4'-P energy: -68.767
tors. eta vs tors. theta energy: -121.097
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: 6, replica: 5
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -1284.314742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.314742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.455062 (E_RNA)
where:
Base-Base interactions energy: -853.412
where: short stacking energy: -363.202
Base-Backbone interact. energy: -2.523
local terms energy: -429.520124
where:
bonds (distance) C4'-P energy: -88.471
bonds (distance) P-C4' energy: -83.603
flat angles C4'-P-C4' energy: -97.267
flat angles P-C4'-P energy: -55.328
tors. eta vs tors. theta energy: -104.852
Dist. restrs. and SS energy: 1.140 (S_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: 280
Temperature: 1.200000
Total energy: -1213.654139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.654139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.833914 (E_RNA)
where:
Base-Base interactions energy: -791.802
where: short stacking energy: -322.850
Base-Backbone interact. energy: -2.129
local terms energy: -420.902828
where:
bonds (distance) C4'-P energy: -80.338
bonds (distance) P-C4' energy: -88.593
flat angles C4'-P-C4' energy: -101.980
flat angles P-C4'-P energy: -57.897
tors. eta vs tors. theta energy: -92.094
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: 8, replica: 9
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -1120.870941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.870941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.648389 (E_RNA)
where:
Base-Base interactions energy: -754.782
where: short stacking energy: -315.906
Base-Backbone interact. energy: -0.886
local terms energy: -365.980459
where:
bonds (distance) C4'-P energy: -75.398
bonds (distance) P-C4' energy: -78.248
flat angles C4'-P-C4' energy: -80.158
flat angles P-C4'-P energy: -48.846
tors. eta vs tors. theta energy: -83.331
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: 9, replica: 8
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -1093.841207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.841207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.495942 (E_RNA)
where:
Base-Base interactions energy: -716.013
where: short stacking energy: -305.570
Base-Backbone interact. energy: -0.160
local terms energy: -379.322946
where:
bonds (distance) C4'-P energy: -69.564
bonds (distance) P-C4' energy: -85.167
flat angles C4'-P-C4' energy: -94.889
flat angles P-C4'-P energy: -47.705
tors. eta vs tors. theta energy: -81.998
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: 4
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -1063.809094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.809094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.002107 (E_RNA)
where:
Base-Base interactions energy: -698.259
where: short stacking energy: -286.195
Base-Backbone interact. energy: 5.148
local terms energy: -372.890666
where:
bonds (distance) C4'-P energy: -78.372
bonds (distance) P-C4' energy: -86.574
flat angles C4'-P-C4' energy: -79.630
flat angles P-C4'-P energy: -46.341
tors. eta vs tors. theta energy: -81.974
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: 1, replica: 1
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -1763.322718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1763.322718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1764.217133 (E_RNA)
where:
Base-Base interactions energy: -1223.199
where: short stacking energy: -517.412
Base-Backbone interact. energy: -3.875
local terms energy: -537.143285
where:
bonds (distance) C4'-P energy: -105.538
bonds (distance) P-C4' energy: -91.562
flat angles C4'-P-C4' energy: -111.865
flat angles P-C4'-P energy: -66.971
tors. eta vs tors. theta energy: -161.209
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -1649.488693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.488693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1650.206771 (E_RNA)
where:
Base-Base interactions energy: -1132.624
where: short stacking energy: -509.390
Base-Backbone interact. energy: -0.947
local terms energy: -516.636019
where:
bonds (distance) C4'-P energy: -95.816
bonds (distance) P-C4' energy: -93.676
flat angles C4'-P-C4' energy: -110.733
flat angles P-C4'-P energy: -67.247
tors. eta vs tors. theta energy: -149.164
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -1615.849795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.849795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.425047 (E_RNA)
where:
Base-Base interactions energy: -1127.690
where: short stacking energy: -497.912
Base-Backbone interact. energy: -2.046
local terms energy: -486.689883
where:
bonds (distance) C4'-P energy: -78.765
bonds (distance) P-C4' energy: -76.058
flat angles C4'-P-C4' energy: -106.763
flat angles P-C4'-P energy: -66.435
tors. eta vs tors. theta energy: -158.668
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -1519.391388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.391388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.150687 (E_RNA)
where:
Base-Base interactions energy: -1029.917
where: short stacking energy: -435.881
Base-Backbone interact. energy: -0.989
local terms energy: -490.244438
where:
bonds (distance) C4'-P energy: -99.518
bonds (distance) P-C4' energy: -89.760
flat angles C4'-P-C4' energy: -103.103
flat angles P-C4'-P energy: -63.030
tors. eta vs tors. theta energy: -134.834
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: 5, replica: 3
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -1360.719927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.719927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.228290 (E_RNA)
where:
Base-Base interactions energy: -928.733
where: short stacking energy: -380.374
Base-Backbone interact. energy: -1.961
local terms energy: -431.534343
where:
bonds (distance) C4'-P energy: -83.715
bonds (distance) P-C4' energy: -92.465
flat angles C4'-P-C4' energy: -94.677
flat angles P-C4'-P energy: -58.499
tors. eta vs tors. theta energy: -102.178
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: 6, replica: 6
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -1260.978414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.978414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.732273 (E_RNA)
where:
Base-Base interactions energy: -845.463
where: short stacking energy: -378.191
Base-Backbone interact. energy: -1.166
local terms energy: -415.103328
where:
bonds (distance) C4'-P energy: -82.009
bonds (distance) P-C4' energy: -88.891
flat angles C4'-P-C4' energy: -89.177
flat angles P-C4'-P energy: -48.180
tors. eta vs tors. theta energy: -106.846
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: 7, replica: 5
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -1199.608987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.608987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.376897 (E_RNA)
where:
Base-Base interactions energy: -810.465
where: short stacking energy: -345.349
Base-Backbone interact. energy: 2.264
local terms energy: -392.175963
where:
bonds (distance) C4'-P energy: -86.537
bonds (distance) P-C4' energy: -69.879
flat angles C4'-P-C4' energy: -78.082
flat angles P-C4'-P energy: -65.085
tors. eta vs tors. theta energy: -92.592
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: 8, replica: 8
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -1128.017405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.017405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.848557 (E_RNA)
where:
Base-Base interactions energy: -719.519
where: short stacking energy: -291.820
Base-Backbone interact. energy: -1.558
local terms energy: -408.771985
where:
bonds (distance) C4'-P energy: -80.627
bonds (distance) P-C4' energy: -90.262
flat angles C4'-P-C4' energy: -91.420
flat angles P-C4'-P energy: -76.630
tors. eta vs tors. theta energy: -69.833
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: 9, replica: 9
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -1129.340649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.340649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.480907 (E_RNA)
where:
Base-Base interactions energy: -762.982
where: short stacking energy: -335.453
Base-Backbone interact. energy: -1.769
local terms energy: -365.728992
where:
bonds (distance) C4'-P energy: -69.121
bonds (distance) P-C4' energy: -93.761
flat angles C4'-P-C4' energy: -68.663
flat angles P-C4'-P energy: -47.617
tors. eta vs tors. theta energy: -86.566
Dist. restrs. and SS energy: 1.140 (S_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: 281
Temperature: 1.350000
Total energy: -1063.137024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.137024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.991813 (E_RNA)
where:
Base-Base interactions energy: -709.037
where: short stacking energy: -291.123
Base-Backbone interact. energy: -1.750
local terms energy: -356.204716
where:
bonds (distance) C4'-P energy: -78.536
bonds (distance) P-C4' energy: -91.675
flat angles C4'-P-C4' energy: -73.764
flat angles P-C4'-P energy: -41.467
tors. eta vs tors. theta energy: -70.763
Dist. restrs. and SS energy: 3.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -1762.651584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1762.651584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1763.556838 (E_RNA)
where:
Base-Base interactions energy: -1214.277
where: short stacking energy: -537.185
Base-Backbone interact. energy: -0.918
local terms energy: -548.361226
where:
bonds (distance) C4'-P energy: -101.713
bonds (distance) P-C4' energy: -98.584
flat angles C4'-P-C4' energy: -107.515
flat angles P-C4'-P energy: -76.175
tors. eta vs tors. theta energy: -164.374
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: 10
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -1664.995473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.995473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.657952 (E_RNA)
where:
Base-Base interactions energy: -1125.157
where: short stacking energy: -470.555
Base-Backbone interact. energy: -1.768
local terms energy: -538.733823
where:
bonds (distance) C4'-P energy: -97.251
bonds (distance) P-C4' energy: -94.770
flat angles C4'-P-C4' energy: -114.017
flat angles P-C4'-P energy: -80.529
tors. eta vs tors. theta energy: -152.167
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -1632.003703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.003703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.620225 (E_RNA)
where:
Base-Base interactions energy: -1114.732
where: short stacking energy: -489.624
Base-Backbone interact. energy: -1.534
local terms energy: -516.354237
where:
bonds (distance) C4'-P energy: -82.997
bonds (distance) P-C4' energy: -89.848
flat angles C4'-P-C4' energy: -100.757
flat angles P-C4'-P energy: -84.348
tors. eta vs tors. theta energy: -158.404
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: 4, replica: 2
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -1512.085034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.085034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.391775 (E_RNA)
where:
Base-Base interactions energy: -1033.913
where: short stacking energy: -454.133
Base-Backbone interact. energy: -4.318
local terms energy: -475.160488
where:
bonds (distance) C4'-P energy: -88.881
bonds (distance) P-C4' energy: -79.905
flat angles C4'-P-C4' energy: -99.432
flat angles P-C4'-P energy: -64.894
tors. eta vs tors. theta energy: -142.049
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: 5, replica: 3
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -1379.665543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.665543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.906159 (E_RNA)
where:
Base-Base interactions energy: -948.996
where: short stacking energy: -402.447
Base-Backbone interact. energy: -0.811
local terms energy: -431.099479
where:
bonds (distance) C4'-P energy: -64.093
bonds (distance) P-C4' energy: -97.012
flat angles C4'-P-C4' energy: -105.355
flat angles P-C4'-P energy: -49.265
tors. eta vs tors. theta energy: -115.374
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: 6
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -1234.606196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.606196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.945705 (E_RNA)
where:
Base-Base interactions energy: -829.128
where: short stacking energy: -353.730
Base-Backbone interact. energy: -1.863
local terms energy: -404.955080
where:
bonds (distance) C4'-P energy: -78.200
bonds (distance) P-C4' energy: -76.239
flat angles C4'-P-C4' energy: -98.675
flat angles P-C4'-P energy: -57.503
tors. eta vs tors. theta energy: -94.338
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -1237.853907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.853907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.741058 (E_RNA)
where:
Base-Base interactions energy: -824.985
where: short stacking energy: -354.312
Base-Backbone interact. energy: 3.339
local terms energy: -418.095258
where:
bonds (distance) C4'-P energy: -76.897
bonds (distance) P-C4' energy: -92.992
flat angles C4'-P-C4' energy: -94.848
flat angles P-C4'-P energy: -57.087
tors. eta vs tors. theta energy: -96.270
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: 8, replica: 8
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -1139.310224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.310224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.736038 (E_RNA)
where:
Base-Base interactions energy: -740.282
where: short stacking energy: -339.903
Base-Backbone interact. energy: -1.377
local terms energy: -400.077290
where:
bonds (distance) C4'-P energy: -77.205
bonds (distance) P-C4' energy: -80.608
flat angles C4'-P-C4' energy: -93.851
flat angles P-C4'-P energy: -61.528
tors. eta vs tors. theta energy: -86.884
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: 9, replica: 9
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -1101.993233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.993233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.552061 (E_RNA)
where:
Base-Base interactions energy: -736.433
where: short stacking energy: -300.522
Base-Backbone interact. energy: -1.694
local terms energy: -365.425421
where:
bonds (distance) C4'-P energy: -74.815
bonds (distance) P-C4' energy: -73.958
flat angles C4'-P-C4' energy: -88.274
flat angles P-C4'-P energy: -57.238
tors. eta vs tors. theta energy: -71.141
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: 10, replica: 4
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -1041.383417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.383417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.194601 (E_RNA)
where:
Base-Base interactions energy: -669.944
where: short stacking energy: -272.142
Base-Backbone interact. energy: -1.729
local terms energy: -372.521842
where:
bonds (distance) C4'-P energy: -72.778
bonds (distance) P-C4' energy: -77.335
flat angles C4'-P-C4' energy: -87.523
flat angles P-C4'-P energy: -63.932
tors. eta vs tors. theta energy: -70.954
Dist. restrs. and SS energy: 2.811 (S_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: 283
Temperature: 0.900000
Total energy: -1760.742071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1760.742071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1761.334852 (E_RNA)
where:
Base-Base interactions energy: -1223.942
where: short stacking energy: -530.139
Base-Backbone interact. energy: -1.719
local terms energy: -535.673746
where:
bonds (distance) C4'-P energy: -83.434
bonds (distance) P-C4' energy: -103.908
flat angles C4'-P-C4' energy: -114.693
flat angles P-C4'-P energy: -69.872
tors. eta vs tors. theta energy: -163.766
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -1664.189447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.189447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.138890 (E_RNA)
where:
Base-Base interactions energy: -1159.690
where: short stacking energy: -489.421
Base-Backbone interact. energy: -1.675
local terms energy: -503.774301
where:
bonds (distance) C4'-P energy: -97.509
bonds (distance) P-C4' energy: -95.750
flat angles C4'-P-C4' energy: -102.474
flat angles P-C4'-P energy: -69.294
tors. eta vs tors. theta energy: -138.747
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: 3, replica: 7
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -1616.193571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.193571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.003683 (E_RNA)
where:
Base-Base interactions energy: -1086.801
where: short stacking energy: -469.770
Base-Backbone interact. energy: -2.193
local terms energy: -528.009782
where:
bonds (distance) C4'-P energy: -98.486
bonds (distance) P-C4' energy: -95.141
flat angles C4'-P-C4' energy: -106.957
flat angles P-C4'-P energy: -75.158
tors. eta vs tors. theta energy: -152.268
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: 2
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -1479.890240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1479.890240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1481.429326 (E_RNA)
where:
Base-Base interactions energy: -1013.062
where: short stacking energy: -447.403
Base-Backbone interact. energy: -2.823
local terms energy: -465.543869
where:
bonds (distance) C4'-P energy: -80.265
bonds (distance) P-C4' energy: -91.691
flat angles C4'-P-C4' energy: -96.628
flat angles P-C4'-P energy: -56.569
tors. eta vs tors. theta energy: -140.391
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: 5, replica: 3
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -1404.812646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.812646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1406.222569 (E_RNA)
where:
Base-Base interactions energy: -938.132
where: short stacking energy: -418.401
Base-Backbone interact. energy: -0.475
local terms energy: -467.615522
where:
bonds (distance) C4'-P energy: -82.189
bonds (distance) P-C4' energy: -86.297
flat angles C4'-P-C4' energy: -99.213
flat angles P-C4'-P energy: -71.286
tors. eta vs tors. theta energy: -128.631
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: 6, replica: 6
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -1271.098352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.098352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.181022 (E_RNA)
where:
Base-Base interactions energy: -849.504
where: short stacking energy: -371.140
Base-Backbone interact. energy: -1.678
local terms energy: -422.999218
where:
bonds (distance) C4'-P energy: -80.206
bonds (distance) P-C4' energy: -92.662
flat angles C4'-P-C4' energy: -93.074
flat angles P-C4'-P energy: -48.333
tors. eta vs tors. theta energy: -108.724
Dist. restrs. and SS energy: 3.083 (S_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: -1215.906482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.906482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.017005 (E_RNA)
where:
Base-Base interactions energy: -805.797
where: short stacking energy: -341.847
Base-Backbone interact. energy: -1.194
local terms energy: -411.026366
where:
bonds (distance) C4'-P energy: -84.032
bonds (distance) P-C4' energy: -91.152
flat angles C4'-P-C4' energy: -90.608
flat angles P-C4'-P energy: -54.140
tors. eta vs tors. theta energy: -91.095
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: 8, replica: 9
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -1142.022954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.022954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.443241 (E_RNA)
where:
Base-Base interactions energy: -746.990
where: short stacking energy: -327.621
Base-Backbone interact. energy: 1.611
local terms energy: -398.064239
where:
bonds (distance) C4'-P energy: -78.529
bonds (distance) P-C4' energy: -89.984
flat angles C4'-P-C4' energy: -94.741
flat angles P-C4'-P energy: -51.702
tors. eta vs tors. theta energy: -83.109
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: 8
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -1141.629789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.629789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.898174 (E_RNA)
where:
Base-Base interactions energy: -775.571
where: short stacking energy: -315.539
Base-Backbone interact. energy: -0.998
local terms energy: -366.329574
where:
bonds (distance) C4'-P energy: -96.602
bonds (distance) P-C4' energy: -84.291
flat angles C4'-P-C4' energy: -55.658
flat angles P-C4'-P energy: -47.094
tors. eta vs tors. theta energy: -82.684
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: 4
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -1039.751815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.751815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.342791 (E_RNA)
where:
Base-Base interactions energy: -713.304
where: short stacking energy: -286.079
Base-Backbone interact. energy: 1.196
local terms energy: -329.235316
where:
bonds (distance) C4'-P energy: -75.396
bonds (distance) P-C4' energy: -70.804
flat angles C4'-P-C4' energy: -74.932
flat angles P-C4'-P energy: -48.030
tors. eta vs tors. theta energy: -60.073
Dist. restrs. and SS energy: 1.591 (S_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: 284
Temperature: 0.900000
Total energy: -1766.636517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1766.636517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1767.535089 (E_RNA)
where:
Base-Base interactions energy: -1222.141
where: short stacking energy: -503.541
Base-Backbone interact. energy: -2.283
local terms energy: -543.111532
where:
bonds (distance) C4'-P energy: -91.118
bonds (distance) P-C4' energy: -95.832
flat angles C4'-P-C4' energy: -116.139
flat angles P-C4'-P energy: -80.672
tors. eta vs tors. theta energy: -159.351
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: 2, replica: 10
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -1667.956576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.956576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.566516 (E_RNA)
where:
Base-Base interactions energy: -1138.818
where: short stacking energy: -470.079
Base-Backbone interact. energy: -1.963
local terms energy: -527.785393
where:
bonds (distance) C4'-P energy: -93.257
bonds (distance) P-C4' energy: -108.687
flat angles C4'-P-C4' energy: -103.077
flat angles P-C4'-P energy: -78.181
tors. eta vs tors. theta energy: -144.582
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -1614.650524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.650524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.170337 (E_RNA)
where:
Base-Base interactions energy: -1087.802
where: short stacking energy: -486.309
Base-Backbone interact. energy: 0.443
local terms energy: -527.811347
where:
bonds (distance) C4'-P energy: -83.565
bonds (distance) P-C4' energy: -100.717
flat angles C4'-P-C4' energy: -105.451
flat angles P-C4'-P energy: -81.365
tors. eta vs tors. theta energy: -156.714
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -1459.189600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.189600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.370862 (E_RNA)
where:
Base-Base interactions energy: -997.766
where: short stacking energy: -431.254
Base-Backbone interact. energy: -1.441
local terms energy: -461.163415
where:
bonds (distance) C4'-P energy: -86.244
bonds (distance) P-C4' energy: -94.988
flat angles C4'-P-C4' energy: -93.631
flat angles P-C4'-P energy: -59.151
tors. eta vs tors. theta energy: -127.150
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -1386.301872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.301872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.188474 (E_RNA)
where:
Base-Base interactions energy: -930.555
where: short stacking energy: -388.996
Base-Backbone interact. energy: 0.207
local terms energy: -456.840219
where:
bonds (distance) C4'-P energy: -93.336
bonds (distance) P-C4' energy: -94.162
flat angles C4'-P-C4' energy: -90.726
flat angles P-C4'-P energy: -60.853
tors. eta vs tors. theta energy: -117.763
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -1278.793514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.793514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.891692 (E_RNA)
where:
Base-Base interactions energy: -856.595
where: short stacking energy: -345.486
Base-Backbone interact. energy: 0.775
local terms energy: -424.072631
where:
bonds (distance) C4'-P energy: -92.774
bonds (distance) P-C4' energy: -86.634
flat angles C4'-P-C4' energy: -90.273
flat angles P-C4'-P energy: -57.158
tors. eta vs tors. theta energy: -97.233
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: 7, replica: 5
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -1247.161866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.161866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.305192 (E_RNA)
where:
Base-Base interactions energy: -822.916
where: short stacking energy: -358.979
Base-Backbone interact. energy: 1.680
local terms energy: -427.068934
where:
bonds (distance) C4'-P energy: -88.207
bonds (distance) P-C4' energy: -82.286
flat angles C4'-P-C4' energy: -101.581
flat angles P-C4'-P energy: -53.227
tors. eta vs tors. theta energy: -101.768
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: 8, replica: 9
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -1128.165487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.165487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.865771 (E_RNA)
where:
Base-Base interactions energy: -755.713
where: short stacking energy: -334.038
Base-Backbone interact. energy: 0.113
local terms energy: -375.265674
where:
bonds (distance) C4'-P energy: -63.045
bonds (distance) P-C4' energy: -69.688
flat angles C4'-P-C4' energy: -98.570
flat angles P-C4'-P energy: -59.409
tors. eta vs tors. theta energy: -84.553
Dist. restrs. and SS energy: 2.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -1139.350315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.350315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.274701 (E_RNA)
where:
Base-Base interactions energy: -781.142
where: short stacking energy: -333.929
Base-Backbone interact. energy: -0.960
local terms energy: -358.171934
where:
bonds (distance) C4'-P energy: -71.012
bonds (distance) P-C4' energy: -83.493
flat angles C4'-P-C4' energy: -77.158
flat angles P-C4'-P energy: -39.779
tors. eta vs tors. theta energy: -86.730
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: 4
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -1082.589486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.589486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.820601 (E_RNA)
where:
Base-Base interactions energy: -741.759
where: short stacking energy: -315.101
Base-Backbone interact. energy: -2.417
local terms energy: -340.644487
where:
bonds (distance) C4'-P energy: -70.641
bonds (distance) P-C4' energy: -84.079
flat angles C4'-P-C4' energy: -74.930
flat angles P-C4'-P energy: -39.396
tors. eta vs tors. theta energy: -71.598
Dist. restrs. and SS energy: 2.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -1761.470934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1761.470934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1761.809047 (E_RNA)
where:
Base-Base interactions energy: -1227.681
where: short stacking energy: -499.357
Base-Backbone interact. energy: -3.073
local terms energy: -531.054630
where:
bonds (distance) C4'-P energy: -90.803
bonds (distance) P-C4' energy: -92.229
flat angles C4'-P-C4' energy: -118.584
flat angles P-C4'-P energy: -68.621
tors. eta vs tors. theta energy: -160.817
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: 10
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -1697.161924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.161924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.365975 (E_RNA)
where:
Base-Base interactions energy: -1156.428
where: short stacking energy: -490.711
Base-Backbone interact. energy: -3.352
local terms energy: -538.585913
where:
bonds (distance) C4'-P energy: -94.809
bonds (distance) P-C4' energy: -105.705
flat angles C4'-P-C4' energy: -105.556
flat angles P-C4'-P energy: -80.795
tors. eta vs tors. theta energy: -151.722
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: 3, replica: 7
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -1570.806837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.806837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.913805 (E_RNA)
where:
Base-Base interactions energy: -1061.184
where: short stacking energy: -470.036
Base-Backbone interact. energy: -0.390
local terms energy: -510.339389
where:
bonds (distance) C4'-P energy: -83.920
bonds (distance) P-C4' energy: -93.438
flat angles C4'-P-C4' energy: -98.929
flat angles P-C4'-P energy: -83.698
tors. eta vs tors. theta energy: -150.354
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: 3
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -1401.349031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1401.349031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.913039 (E_RNA)
where:
Base-Base interactions energy: -947.203
where: short stacking energy: -395.436
Base-Backbone interact. energy: -0.869
local terms energy: -453.841119
where:
bonds (distance) C4'-P energy: -90.876
bonds (distance) P-C4' energy: -78.734
flat angles C4'-P-C4' energy: -99.611
flat angles P-C4'-P energy: -74.119
tors. eta vs tors. theta energy: -110.501
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: 2
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -1418.813697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1418.813697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1420.249196 (E_RNA)
where:
Base-Base interactions energy: -965.028
where: short stacking energy: -409.187
Base-Backbone interact. energy: -0.507
local terms energy: -454.714012
where:
bonds (distance) C4'-P energy: -89.850
bonds (distance) P-C4' energy: -86.703
flat angles C4'-P-C4' energy: -101.607
flat angles P-C4'-P energy: -57.833
tors. eta vs tors. theta energy: -118.721
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -1360.666046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.666046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.703091 (E_RNA)
where:
Base-Base interactions energy: -896.461
where: short stacking energy: -385.007
Base-Backbone interact. energy: -0.025
local terms energy: -465.217681
where:
bonds (distance) C4'-P energy: -91.612
bonds (distance) P-C4' energy: -95.027
flat angles C4'-P-C4' energy: -86.979
flat angles P-C4'-P energy: -70.200
tors. eta vs tors. theta energy: -121.399
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: 7, replica: 5
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -1269.354030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.354030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.940036 (E_RNA)
where:
Base-Base interactions energy: -854.571
where: short stacking energy: -369.321
Base-Backbone interact. energy: -0.502
local terms energy: -415.867867
where:
bonds (distance) C4'-P energy: -68.553
bonds (distance) P-C4' energy: -95.913
flat angles C4'-P-C4' energy: -88.453
flat angles P-C4'-P energy: -50.581
tors. eta vs tors. theta energy: -112.368
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: 8, replica: 8
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -1127.239733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.239733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.489189 (E_RNA)
where:
Base-Base interactions energy: -776.173
where: short stacking energy: -342.073
Base-Backbone interact. energy: 1.017
local terms energy: -354.333228
where:
bonds (distance) C4'-P energy: -70.005
bonds (distance) P-C4' energy: -75.595
flat angles C4'-P-C4' energy: -79.096
flat angles P-C4'-P energy: -52.528
tors. eta vs tors. theta energy: -77.110
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: 9, replica: 9
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -1108.288808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.288808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.539933 (E_RNA)
where:
Base-Base interactions energy: -744.646
where: short stacking energy: -307.640
Base-Backbone interact. energy: 0.274
local terms energy: -366.167768
where:
bonds (distance) C4'-P energy: -76.984
bonds (distance) P-C4' energy: -91.807
flat angles C4'-P-C4' energy: -69.986
flat angles P-C4'-P energy: -53.324
tors. eta vs tors. theta energy: -74.068
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: 4
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -1052.029725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.029725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.363038 (E_RNA)
where:
Base-Base interactions energy: -694.292
where: short stacking energy: -281.379
Base-Backbone interact. energy: 2.488
local terms energy: -361.559162
where:
bonds (distance) C4'-P energy: -74.817
bonds (distance) P-C4' energy: -71.261
flat angles C4'-P-C4' energy: -88.930
flat angles P-C4'-P energy: -51.143
tors. eta vs tors. theta energy: -75.407
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: 1, replica: 1
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1764.201614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1764.201614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1765.059703 (E_RNA)
where:
Base-Base interactions energy: -1215.570
where: short stacking energy: -515.871
Base-Backbone interact. energy: -1.506
local terms energy: -547.983458
where:
bonds (distance) C4'-P energy: -102.560
bonds (distance) P-C4' energy: -98.311
flat angles C4'-P-C4' energy: -113.677
flat angles P-C4'-P energy: -73.660
tors. eta vs tors. theta energy: -159.775
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: 10
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -1709.974184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.974184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.949876 (E_RNA)
where:
Base-Base interactions energy: -1176.674
where: short stacking energy: -500.493
Base-Backbone interact. energy: -2.067
local terms energy: -532.209021
where:
bonds (distance) C4'-P energy: -100.760
bonds (distance) P-C4' energy: -93.024
flat angles C4'-P-C4' energy: -114.098
flat angles P-C4'-P energy: -68.829
tors. eta vs tors. theta energy: -155.499
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -1584.233894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.233894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1586.469555 (E_RNA)
where:
Base-Base interactions energy: -1104.303
where: short stacking energy: -480.828
Base-Backbone interact. energy: -0.292
local terms energy: -481.874695
where:
bonds (distance) C4'-P energy: -84.101
bonds (distance) P-C4' energy: -85.300
flat angles C4'-P-C4' energy: -107.872
flat angles P-C4'-P energy: -57.765
tors. eta vs tors. theta energy: -146.837
Dist. restrs. and SS energy: 2.236 (S_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: 286
Temperature: 1.050000
Total energy: -1472.101169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1472.101169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1472.925800 (E_RNA)
where:
Base-Base interactions energy: -1028.893
where: short stacking energy: -444.941
Base-Backbone interact. energy: -2.287
local terms energy: -441.745866
where:
bonds (distance) C4'-P energy: -70.829
bonds (distance) P-C4' energy: -88.211
flat angles C4'-P-C4' energy: -101.784
flat angles P-C4'-P energy: -60.281
tors. eta vs tors. theta energy: -120.641
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: 5, replica: 6
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -1366.298332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.298332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.529317 (E_RNA)
where:
Base-Base interactions energy: -923.387
where: short stacking energy: -395.558
Base-Backbone interact. energy: -3.351
local terms energy: -440.791486
where:
bonds (distance) C4'-P energy: -81.029
bonds (distance) P-C4' energy: -97.817
flat angles C4'-P-C4' energy: -91.714
flat angles P-C4'-P energy: -53.162
tors. eta vs tors. theta energy: -117.069
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: 6, replica: 2
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -1362.584453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.584453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.267469 (E_RNA)
where:
Base-Base interactions energy: -919.596
where: short stacking energy: -401.475
Base-Backbone interact. energy: -2.252
local terms energy: -441.420093
where:
bonds (distance) C4'-P energy: -81.435
bonds (distance) P-C4' energy: -71.939
flat angles C4'-P-C4' energy: -103.960
flat angles P-C4'-P energy: -69.189
tors. eta vs tors. theta energy: -114.897
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: 5
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -1297.065903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.065903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.532913 (E_RNA)
where:
Base-Base interactions energy: -877.346
where: short stacking energy: -389.669
Base-Backbone interact. energy: 1.406
local terms energy: -422.592589
where:
bonds (distance) C4'-P energy: -70.279
bonds (distance) P-C4' energy: -74.147
flat angles C4'-P-C4' energy: -100.608
flat angles P-C4'-P energy: -59.334
tors. eta vs tors. theta energy: -118.225
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -1113.492329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.492329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.641033 (E_RNA)
where:
Base-Base interactions energy: -758.898
where: short stacking energy: -304.959
Base-Backbone interact. energy: 0.395
local terms energy: -356.138027
where:
bonds (distance) C4'-P energy: -80.279
bonds (distance) P-C4' energy: -64.341
flat angles C4'-P-C4' energy: -81.088
flat angles P-C4'-P energy: -49.877
tors. eta vs tors. theta energy: -80.553
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -1087.475274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.475274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.506349 (E_RNA)
where:
Base-Base interactions energy: -698.844
where: short stacking energy: -300.921
Base-Backbone interact. energy: -0.151
local terms energy: -390.511715
where:
bonds (distance) C4'-P energy: -76.720
bonds (distance) P-C4' energy: -92.389
flat angles C4'-P-C4' energy: -85.978
flat angles P-C4'-P energy: -54.410
tors. eta vs tors. theta energy: -81.015
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: 10, replica: 4
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -1062.442396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.442396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.539553 (E_RNA)
where:
Base-Base interactions energy: -720.865
where: short stacking energy: -295.700
Base-Backbone interact. energy: -1.739
local terms energy: -341.935664
where:
bonds (distance) C4'-P energy: -80.488
bonds (distance) P-C4' energy: -62.735
flat angles C4'-P-C4' energy: -83.970
flat angles P-C4'-P energy: -36.750
tors. eta vs tors. theta energy: -77.993
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: 1
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1778.305156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1778.305156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1779.261475 (E_RNA)
where:
Base-Base interactions energy: -1246.131
where: short stacking energy: -536.087
Base-Backbone interact. energy: -3.040
local terms energy: -530.090434
where:
bonds (distance) C4'-P energy: -95.622
bonds (distance) P-C4' energy: -83.931
flat angles C4'-P-C4' energy: -113.599
flat angles P-C4'-P energy: -71.559
tors. eta vs tors. theta energy: -165.379
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: 2, replica: 10
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -1702.383444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.383444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1703.256791 (E_RNA)
where:
Base-Base interactions energy: -1179.746
where: short stacking energy: -502.369
Base-Backbone interact. energy: -0.276
local terms energy: -523.234903
where:
bonds (distance) C4'-P energy: -94.189
bonds (distance) P-C4' energy: -88.130
flat angles C4'-P-C4' energy: -109.681
flat angles P-C4'-P energy: -77.794
tors. eta vs tors. theta energy: -153.441
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: 3, replica: 7
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -1569.320763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.320763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.402870 (E_RNA)
where:
Base-Base interactions energy: -1060.817
where: short stacking energy: -459.210
Base-Backbone interact. energy: -0.376
local terms energy: -509.209744
where:
bonds (distance) C4'-P energy: -90.938
bonds (distance) P-C4' energy: -85.656
flat angles C4'-P-C4' energy: -100.688
flat angles P-C4'-P energy: -83.457
tors. eta vs tors. theta energy: -148.472
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: 3
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -1493.219377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1493.219377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.096420 (E_RNA)
where:
Base-Base interactions energy: -1023.305
where: short stacking energy: -426.718
Base-Backbone interact. energy: 4.187
local terms energy: -475.978133
where:
bonds (distance) C4'-P energy: -81.270
bonds (distance) P-C4' energy: -94.194
flat angles C4'-P-C4' energy: -102.207
flat angles P-C4'-P energy: -69.977
tors. eta vs tors. theta energy: -128.330
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: 5, replica: 6
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -1360.264631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.264631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.355285 (E_RNA)
where:
Base-Base interactions energy: -888.186
where: short stacking energy: -372.394
Base-Backbone interact. energy: -1.637
local terms energy: -471.531675
where:
bonds (distance) C4'-P energy: -98.535
bonds (distance) P-C4' energy: -101.987
flat angles C4'-P-C4' energy: -96.006
flat angles P-C4'-P energy: -57.049
tors. eta vs tors. theta energy: -117.955
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: 2
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -1357.517358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.517358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.567197 (E_RNA)
where:
Base-Base interactions energy: -942.620
where: short stacking energy: -392.756
Base-Backbone interact. energy: -3.051
local terms energy: -413.896667
where:
bonds (distance) C4'-P energy: -75.210
bonds (distance) P-C4' energy: -74.266
flat angles C4'-P-C4' energy: -86.112
flat angles P-C4'-P energy: -68.818
tors. eta vs tors. theta energy: -109.490
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: 7, replica: 5
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -1292.003102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.003102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.114216 (E_RNA)
where:
Base-Base interactions energy: -856.194
where: short stacking energy: -358.589
Base-Backbone interact. energy: -1.702
local terms energy: -435.218458
where:
bonds (distance) C4'-P energy: -75.207
bonds (distance) P-C4' energy: -89.375
flat angles C4'-P-C4' energy: -95.532
flat angles P-C4'-P energy: -67.834
tors. eta vs tors. theta energy: -107.271
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: 8
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -1124.051015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.051015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.808584 (E_RNA)
where:
Base-Base interactions energy: -726.135
where: short stacking energy: -321.702
Base-Backbone interact. energy: -4.680
local terms energy: -394.993821
where:
bonds (distance) C4'-P energy: -93.297
bonds (distance) P-C4' energy: -90.189
flat angles C4'-P-C4' energy: -93.957
flat angles P-C4'-P energy: -46.888
tors. eta vs tors. theta energy: -70.663
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: 9
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -1095.280655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.280655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.995620 (E_RNA)
where:
Base-Base interactions energy: -728.035
where: short stacking energy: -317.649
Base-Backbone interact. energy: 2.577
local terms energy: -371.537584
where:
bonds (distance) C4'-P energy: -89.178
bonds (distance) P-C4' energy: -83.621
flat angles C4'-P-C4' energy: -71.560
flat angles P-C4'-P energy: -48.946
tors. eta vs tors. theta energy: -78.233
Dist. restrs. and SS energy: 1.715 (S_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: 287
Temperature: 1.350000
Total energy: -1075.531945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.531945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.770498 (E_RNA)
where:
Base-Base interactions energy: -718.777
where: short stacking energy: -301.837
Base-Backbone interact. energy: -2.456
local terms energy: -356.537023
where:
bonds (distance) C4'-P energy: -76.379
bonds (distance) P-C4' energy: -68.712
flat angles C4'-P-C4' energy: -84.211
flat angles P-C4'-P energy: -40.943
tors. eta vs tors. theta energy: -86.292
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1790.842308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1790.842308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1792.455774 (E_RNA)
where:
Base-Base interactions energy: -1246.802
where: short stacking energy: -537.796
Base-Backbone interact. energy: -2.047
local terms energy: -543.607182
where:
bonds (distance) C4'-P energy: -97.556
bonds (distance) P-C4' energy: -97.264
flat angles C4'-P-C4' energy: -110.895
flat angles P-C4'-P energy: -73.098
tors. eta vs tors. theta energy: -164.795
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: 2, replica: 10
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -1730.665996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1730.665996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1731.266554 (E_RNA)
where:
Base-Base interactions energy: -1194.986
where: short stacking energy: -510.848
Base-Backbone interact. energy: -4.202
local terms energy: -532.078561
where:
bonds (distance) C4'-P energy: -91.559
bonds (distance) P-C4' energy: -101.206
flat angles C4'-P-C4' energy: -110.716
flat angles P-C4'-P energy: -71.530
tors. eta vs tors. theta energy: -157.068
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -1598.275445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1598.275445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.439550 (E_RNA)
where:
Base-Base interactions energy: -1075.814
where: short stacking energy: -462.043
Base-Backbone interact. energy: -0.856
local terms energy: -522.769764
where:
bonds (distance) C4'-P energy: -97.252
bonds (distance) P-C4' energy: -101.622
flat angles C4'-P-C4' energy: -106.046
flat angles P-C4'-P energy: -73.075
tors. eta vs tors. theta energy: -144.775
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: 3
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -1497.980251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1497.980251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.607492 (E_RNA)
where:
Base-Base interactions energy: -1017.309
where: short stacking energy: -447.923
Base-Backbone interact. energy: -2.101
local terms energy: -479.197929
where:
bonds (distance) C4'-P energy: -92.794
bonds (distance) P-C4' energy: -92.006
flat angles C4'-P-C4' energy: -87.916
flat angles P-C4'-P energy: -69.155
tors. eta vs tors. theta energy: -137.327
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -1421.903789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1421.903789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1423.397812 (E_RNA)
where:
Base-Base interactions energy: -951.785
where: short stacking energy: -419.398
Base-Backbone interact. energy: -1.066
local terms energy: -470.547207
where:
bonds (distance) C4'-P energy: -85.385
bonds (distance) P-C4' energy: -92.656
flat angles C4'-P-C4' energy: -93.055
flat angles P-C4'-P energy: -69.411
tors. eta vs tors. theta energy: -130.041
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: 2
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -1371.262526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.262526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.294731 (E_RNA)
where:
Base-Base interactions energy: -914.869
where: short stacking energy: -407.561
Base-Backbone interact. energy: 0.292
local terms energy: -457.717762
where:
bonds (distance) C4'-P energy: -83.593
bonds (distance) P-C4' energy: -90.617
flat angles C4'-P-C4' energy: -96.956
flat angles P-C4'-P energy: -70.750
tors. eta vs tors. theta energy: -115.802
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: 288
Temperature: 1.200000
Total energy: -1295.582936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.582936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.027193 (E_RNA)
where:
Base-Base interactions energy: -878.319
where: short stacking energy: -382.471
Base-Backbone interact. energy: -0.604
local terms energy: -418.104026
where:
bonds (distance) C4'-P energy: -83.668
bonds (distance) P-C4' energy: -83.134
flat angles C4'-P-C4' energy: -80.006
flat angles P-C4'-P energy: -50.731
tors. eta vs tors. theta energy: -120.564
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -1142.364536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.364536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.823946 (E_RNA)
where:
Base-Base interactions energy: -752.328
where: short stacking energy: -333.602
Base-Backbone interact. energy: -2.717
local terms energy: -388.778982
where:
bonds (distance) C4'-P energy: -67.471
bonds (distance) P-C4' energy: -92.055
flat angles C4'-P-C4' energy: -93.021
flat angles P-C4'-P energy: -47.862
tors. eta vs tors. theta energy: -88.371
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -1053.098554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.098554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.334282 (E_RNA)
where:
Base-Base interactions energy: -717.278
where: short stacking energy: -300.500
Base-Backbone interact. energy: -2.661
local terms energy: -334.395639
where:
bonds (distance) C4'-P energy: -73.636
bonds (distance) P-C4' energy: -79.845
flat angles C4'-P-C4' energy: -64.159
flat angles P-C4'-P energy: -46.293
tors. eta vs tors. theta energy: -70.462
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: 10, replica: 9
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -1072.455738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.455738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.527600 (E_RNA)
where:
Base-Base interactions energy: -710.000
where: short stacking energy: -315.717
Base-Backbone interact. energy: 1.783
local terms energy: -365.310302
where:
bonds (distance) C4'-P energy: -69.433
bonds (distance) P-C4' energy: -81.592
flat angles C4'-P-C4' energy: -85.019
flat angles P-C4'-P energy: -49.655
tors. eta vs tors. theta energy: -79.611
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: 1, replica: 1
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1760.053657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1760.053657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1761.624886 (E_RNA)
where:
Base-Base interactions energy: -1215.260
where: short stacking energy: -535.842
Base-Backbone interact. energy: -1.132
local terms energy: -545.232949
where:
bonds (distance) C4'-P energy: -96.770
bonds (distance) P-C4' energy: -88.484
flat angles C4'-P-C4' energy: -118.372
flat angles P-C4'-P energy: -75.690
tors. eta vs tors. theta energy: -165.916
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: 2, replica: 10
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -1711.820572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.820572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.265240 (E_RNA)
where:
Base-Base interactions energy: -1178.841
where: short stacking energy: -509.532
Base-Backbone interact. energy: 3.595
local terms energy: -537.018635
where:
bonds (distance) C4'-P energy: -94.639
bonds (distance) P-C4' energy: -90.133
flat angles C4'-P-C4' energy: -112.899
flat angles P-C4'-P energy: -73.825
tors. eta vs tors. theta energy: -165.523
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: 7
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -1595.606433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.606433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.596204 (E_RNA)
where:
Base-Base interactions energy: -1081.427
where: short stacking energy: -484.330
Base-Backbone interact. energy: 2.894
local terms energy: -518.063833
where:
bonds (distance) C4'-P energy: -91.054
bonds (distance) P-C4' energy: -86.222
flat angles C4'-P-C4' energy: -107.445
flat angles P-C4'-P energy: -73.926
tors. eta vs tors. theta energy: -159.417
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: 4, replica: 3
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -1533.638418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.638418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.810057 (E_RNA)
where:
Base-Base interactions energy: -1038.247
where: short stacking energy: -439.583
Base-Backbone interact. energy: 4.138
local terms energy: -500.700787
where:
bonds (distance) C4'-P energy: -87.853
bonds (distance) P-C4' energy: -90.724
flat angles C4'-P-C4' energy: -110.749
flat angles P-C4'-P energy: -73.605
tors. eta vs tors. theta energy: -137.769
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: 5, replica: 6
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -1443.745905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1443.745905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.244020 (E_RNA)
where:
Base-Base interactions energy: -972.258
where: short stacking energy: -428.714
Base-Backbone interact. energy: -0.965
local terms energy: -471.021430
where:
bonds (distance) C4'-P energy: -82.869
bonds (distance) P-C4' energy: -84.133
flat angles C4'-P-C4' energy: -104.591
flat angles P-C4'-P energy: -70.358
tors. eta vs tors. theta energy: -129.070
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: 6, replica: 2
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -1341.155003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.155003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.608125 (E_RNA)
where:
Base-Base interactions energy: -889.997
where: short stacking energy: -392.786
Base-Backbone interact. energy: -4.123
local terms energy: -450.488490
where:
bonds (distance) C4'-P energy: -92.222
bonds (distance) P-C4' energy: -78.919
flat angles C4'-P-C4' energy: -98.738
flat angles P-C4'-P energy: -67.873
tors. eta vs tors. theta energy: -112.736
Dist. restrs. and SS energy: 3.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -1265.127567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.127567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.782998 (E_RNA)
where:
Base-Base interactions energy: -838.268
where: short stacking energy: -364.541
Base-Backbone interact. energy: 0.153
local terms energy: -428.667865
where:
bonds (distance) C4'-P energy: -70.792
bonds (distance) P-C4' energy: -80.675
flat angles C4'-P-C4' energy: -93.101
flat angles P-C4'-P energy: -66.412
tors. eta vs tors. theta energy: -117.688
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: 8, replica: 4
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -1138.220940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.220940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.723032 (E_RNA)
where:
Base-Base interactions energy: -752.500
where: short stacking energy: -306.386
Base-Backbone interact. energy: -1.123
local terms energy: -386.099749
where:
bonds (distance) C4'-P energy: -69.965
bonds (distance) P-C4' energy: -77.477
flat angles C4'-P-C4' energy: -101.743
flat angles P-C4'-P energy: -58.814
tors. eta vs tors. theta energy: -78.101
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: 8
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -1106.761407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.761407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.619894 (E_RNA)
where:
Base-Base interactions energy: -744.558
where: short stacking energy: -309.703
Base-Backbone interact. energy: -1.184
local terms energy: -362.877605
where:
bonds (distance) C4'-P energy: -67.773
bonds (distance) P-C4' energy: -71.558
flat angles C4'-P-C4' energy: -88.009
flat angles P-C4'-P energy: -61.661
tors. eta vs tors. theta energy: -73.877
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: 9
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -1051.186837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.186837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.627755 (E_RNA)
where:
Base-Base interactions energy: -697.726
where: short stacking energy: -294.950
Base-Backbone interact. energy: 1.665
local terms energy: -356.566960
where:
bonds (distance) C4'-P energy: -74.226
bonds (distance) P-C4' energy: -73.653
flat angles C4'-P-C4' energy: -83.566
flat angles P-C4'-P energy: -55.372
tors. eta vs tors. theta energy: -69.750
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -1772.836407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1772.836407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1774.406648 (E_RNA)
where:
Base-Base interactions energy: -1234.478
where: short stacking energy: -524.063
Base-Backbone interact. energy: -3.398
local terms energy: -536.531236
where:
bonds (distance) C4'-P energy: -90.539
bonds (distance) P-C4' energy: -99.271
flat angles C4'-P-C4' energy: -111.182
flat angles P-C4'-P energy: -71.795
tors. eta vs tors. theta energy: -163.744
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: 290
Temperature: 0.950000
Total energy: -1698.061052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1698.061052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.143293 (E_RNA)
where:
Base-Base interactions energy: -1176.330
where: short stacking energy: -508.142
Base-Backbone interact. energy: -2.119
local terms energy: -520.694521
where:
bonds (distance) C4'-P energy: -85.565
bonds (distance) P-C4' energy: -96.325
flat angles C4'-P-C4' energy: -105.820
flat angles P-C4'-P energy: -78.184
tors. eta vs tors. theta energy: -154.800
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: 7
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -1582.613277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.613277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.359317 (E_RNA)
where:
Base-Base interactions energy: -1092.402
where: short stacking energy: -491.863
Base-Backbone interact. energy: -0.852
local terms energy: -490.105531
where:
bonds (distance) C4'-P energy: -84.407
bonds (distance) P-C4' energy: -77.952
flat angles C4'-P-C4' energy: -98.761
flat angles P-C4'-P energy: -73.422
tors. eta vs tors. theta energy: -155.563
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: 4, replica: 3
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -1498.226864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.226864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1499.712253 (E_RNA)
where:
Base-Base interactions energy: -1032.700
where: short stacking energy: -441.088
Base-Backbone interact. energy: 0.022
local terms energy: -467.034293
where:
bonds (distance) C4'-P energy: -94.897
bonds (distance) P-C4' energy: -81.760
flat angles C4'-P-C4' energy: -96.025
flat angles P-C4'-P energy: -69.955
tors. eta vs tors. theta energy: -124.398
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: 5, replica: 2
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -1391.533009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.533009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.200436 (E_RNA)
where:
Base-Base interactions energy: -924.659
where: short stacking energy: -411.043
Base-Backbone interact. energy: 0.549
local terms energy: -469.090127
where:
bonds (distance) C4'-P energy: -94.225
bonds (distance) P-C4' energy: -93.273
flat angles C4'-P-C4' energy: -100.567
flat angles P-C4'-P energy: -56.246
tors. eta vs tors. theta energy: -124.780
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: 6, replica: 6
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -1359.488698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.488698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.713353 (E_RNA)
where:
Base-Base interactions energy: -899.925
where: short stacking energy: -374.590
Base-Backbone interact. energy: -2.923
local terms energy: -457.865235
where:
bonds (distance) C4'-P energy: -94.302
bonds (distance) P-C4' energy: -92.262
flat angles C4'-P-C4' energy: -100.211
flat angles P-C4'-P energy: -52.136
tors. eta vs tors. theta energy: -118.955
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: 7, replica: 4
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -1208.415903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.415903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.498072 (E_RNA)
where:
Base-Base interactions energy: -788.822
where: short stacking energy: -356.422
Base-Backbone interact. energy: -0.607
local terms energy: -422.069227
where:
bonds (distance) C4'-P energy: -82.781
bonds (distance) P-C4' energy: -82.962
flat angles C4'-P-C4' energy: -92.904
flat angles P-C4'-P energy: -55.600
tors. eta vs tors. theta energy: -107.823
Dist. restrs. and SS energy: 3.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -1242.754741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.754741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.367495 (E_RNA)
where:
Base-Base interactions energy: -854.795
where: short stacking energy: -355.952
Base-Backbone interact. energy: -1.228
local terms energy: -388.344189
where:
bonds (distance) C4'-P energy: -67.148
bonds (distance) P-C4' energy: -77.147
flat angles C4'-P-C4' energy: -84.469
flat angles P-C4'-P energy: -63.244
tors. eta vs tors. theta energy: -96.335
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: 9, replica: 9
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -1096.765556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.765556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.080009 (E_RNA)
where:
Base-Base interactions energy: -712.967
where: short stacking energy: -291.263
Base-Backbone interact. energy: -2.838
local terms energy: -382.274825
where:
bonds (distance) C4'-P energy: -90.179
bonds (distance) P-C4' energy: -83.160
flat angles C4'-P-C4' energy: -84.040
flat angles P-C4'-P energy: -53.649
tors. eta vs tors. theta energy: -71.247
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -1063.261159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.261159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.834366 (E_RNA)
where:
Base-Base interactions energy: -709.256
where: short stacking energy: -300.821
Base-Backbone interact. energy: 0.370
local terms energy: -356.948308
where:
bonds (distance) C4'-P energy: -73.300
bonds (distance) P-C4' energy: -68.669
flat angles C4'-P-C4' energy: -78.697
flat angles P-C4'-P energy: -60.464
tors. eta vs tors. theta energy: -75.819
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: 1, replica: 1
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1777.443961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1777.443961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1778.508526 (E_RNA)
where:
Base-Base interactions energy: -1222.568
where: short stacking energy: -513.623
Base-Backbone interact. energy: -2.870
local terms energy: -553.070547
where:
bonds (distance) C4'-P energy: -98.955
bonds (distance) P-C4' energy: -97.433
flat angles C4'-P-C4' energy: -113.485
flat angles P-C4'-P energy: -79.791
tors. eta vs tors. theta energy: -163.406
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: 10
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -1717.064878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1717.064878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1718.702324 (E_RNA)
where:
Base-Base interactions energy: -1189.884
where: short stacking energy: -510.241
Base-Backbone interact. energy: -3.322
local terms energy: -525.497006
where:
bonds (distance) C4'-P energy: -94.149
bonds (distance) P-C4' energy: -99.790
flat angles C4'-P-C4' energy: -113.645
flat angles P-C4'-P energy: -60.230
tors. eta vs tors. theta energy: -157.683
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: 3, replica: 7
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -1589.216786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1589.216786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1590.067539 (E_RNA)
where:
Base-Base interactions energy: -1085.854
where: short stacking energy: -475.372
Base-Backbone interact. energy: -2.119
local terms energy: -502.094697
where:
bonds (distance) C4'-P energy: -90.536
bonds (distance) P-C4' energy: -85.114
flat angles C4'-P-C4' energy: -103.933
flat angles P-C4'-P energy: -75.738
tors. eta vs tors. theta energy: -146.774
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: 4, replica: 3
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -1506.250136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1506.250136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1507.727569 (E_RNA)
where:
Base-Base interactions energy: -1027.170
where: short stacking energy: -449.223
Base-Backbone interact. energy: -2.192
local terms energy: -478.366221
where:
bonds (distance) C4'-P energy: -75.605
bonds (distance) P-C4' energy: -93.931
flat angles C4'-P-C4' energy: -98.007
flat angles P-C4'-P energy: -79.907
tors. eta vs tors. theta energy: -130.915
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: 5, replica: 2
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -1362.986079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.986079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.097300 (E_RNA)
where:
Base-Base interactions energy: -900.618
where: short stacking energy: -362.076
Base-Backbone interact. energy: -0.671
local terms energy: -463.808231
where:
bonds (distance) C4'-P energy: -101.551
bonds (distance) P-C4' energy: -86.531
flat angles C4'-P-C4' energy: -95.463
flat angles P-C4'-P energy: -68.666
tors. eta vs tors. theta energy: -111.597
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: 6, replica: 6
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -1340.359525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.359525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.205304 (E_RNA)
where:
Base-Base interactions energy: -921.071
where: short stacking energy: -391.431
Base-Backbone interact. energy: -2.574
local terms energy: -418.560473
where:
bonds (distance) C4'-P energy: -74.603
bonds (distance) P-C4' energy: -84.510
flat angles C4'-P-C4' energy: -91.319
flat angles P-C4'-P energy: -49.377
tors. eta vs tors. theta energy: -118.752
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: 7, replica: 4
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -1199.250654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.250654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.304845 (E_RNA)
where:
Base-Base interactions energy: -801.330
where: short stacking energy: -340.913
Base-Backbone interact. energy: -0.623
local terms energy: -399.351601
where:
bonds (distance) C4'-P energy: -85.496
bonds (distance) P-C4' energy: -83.326
flat angles C4'-P-C4' energy: -97.657
flat angles P-C4'-P energy: -49.493
tors. eta vs tors. theta energy: -83.380
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: 8, replica: 5
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -1226.800038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.800038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.183877 (E_RNA)
where:
Base-Base interactions energy: -819.665
where: short stacking energy: -344.689
Base-Backbone interact. energy: -0.977
local terms energy: -407.541471
where:
bonds (distance) C4'-P energy: -71.753
bonds (distance) P-C4' energy: -76.379
flat angles C4'-P-C4' energy: -98.698
flat angles P-C4'-P energy: -61.525
tors. eta vs tors. theta energy: -99.186
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: 9
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -1111.762917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.762917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.923684 (E_RNA)
where:
Base-Base interactions energy: -729.424
where: short stacking energy: -307.679
Base-Backbone interact. energy: 1.413
local terms energy: -384.912693
where:
bonds (distance) C4'-P energy: -68.824
bonds (distance) P-C4' energy: -86.602
flat angles C4'-P-C4' energy: -88.095
flat angles P-C4'-P energy: -66.622
tors. eta vs tors. theta energy: -74.769
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: 8
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -1042.543334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.543334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.393468 (E_RNA)
where:
Base-Base interactions energy: -682.476
where: short stacking energy: -295.040
Base-Backbone interact. energy: 2.313
local terms energy: -365.229613
where:
bonds (distance) C4'-P energy: -79.186
bonds (distance) P-C4' energy: -72.859
flat angles C4'-P-C4' energy: -77.816
flat angles P-C4'-P energy: -58.929
tors. eta vs tors. theta energy: -76.440
Dist. restrs. and SS energy: 2.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -1754.764526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1754.764526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1755.362175 (E_RNA)
where:
Base-Base interactions energy: -1225.180
where: short stacking energy: -509.842
Base-Backbone interact. energy: -2.895
local terms energy: -527.287577
where:
bonds (distance) C4'-P energy: -97.775
bonds (distance) P-C4' energy: -83.944
flat angles C4'-P-C4' energy: -115.945
flat angles P-C4'-P energy: -73.721
tors. eta vs tors. theta energy: -155.904
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: 10
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -1714.424405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1714.424405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1716.168775 (E_RNA)
where:
Base-Base interactions energy: -1193.315
where: short stacking energy: -524.192
Base-Backbone interact. energy: -0.917
local terms energy: -521.936715
where:
bonds (distance) C4'-P energy: -95.139
bonds (distance) P-C4' energy: -88.153
flat angles C4'-P-C4' energy: -113.332
flat angles P-C4'-P energy: -63.964
tors. eta vs tors. theta energy: -161.348
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: 3, replica: 7
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -1609.052061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.052061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.809092 (E_RNA)
where:
Base-Base interactions energy: -1082.723
where: short stacking energy: -478.075
Base-Backbone interact. energy: -0.295
local terms energy: -526.790820
where:
bonds (distance) C4'-P energy: -90.069
bonds (distance) P-C4' energy: -95.966
flat angles C4'-P-C4' energy: -112.718
flat angles P-C4'-P energy: -74.780
tors. eta vs tors. theta energy: -153.258
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: 4, replica: 3
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -1481.954619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1481.954619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1482.623935 (E_RNA)
where:
Base-Base interactions energy: -1013.321
where: short stacking energy: -424.066
Base-Backbone interact. energy: 1.797
local terms energy: -471.100691
where:
bonds (distance) C4'-P energy: -89.684
bonds (distance) P-C4' energy: -82.952
flat angles C4'-P-C4' energy: -98.196
flat angles P-C4'-P energy: -70.952
tors. eta vs tors. theta energy: -129.316
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: 5, replica: 2
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -1393.143623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1393.143623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.501694 (E_RNA)
where:
Base-Base interactions energy: -946.807
where: short stacking energy: -398.348
Base-Backbone interact. energy: -2.748
local terms energy: -444.946771
where:
bonds (distance) C4'-P energy: -79.626
bonds (distance) P-C4' energy: -83.804
flat angles C4'-P-C4' energy: -94.054
flat angles P-C4'-P energy: -70.464
tors. eta vs tors. theta energy: -116.999
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: 6, replica: 6
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -1317.373464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.373464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.463375 (E_RNA)
where:
Base-Base interactions energy: -894.541
where: short stacking energy: -399.480
Base-Backbone interact. energy: -0.144
local terms energy: -424.778383
where:
bonds (distance) C4'-P energy: -91.589
bonds (distance) P-C4' energy: -77.761
flat angles C4'-P-C4' energy: -86.789
flat angles P-C4'-P energy: -63.263
tors. eta vs tors. theta energy: -105.376
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: 7, replica: 5
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -1298.242837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.242837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.052146 (E_RNA)
where:
Base-Base interactions energy: -867.653
where: short stacking energy: -371.159
Base-Backbone interact. energy: 1.846
local terms energy: -433.244890
where:
bonds (distance) C4'-P energy: -85.201
bonds (distance) P-C4' energy: -67.932
flat angles C4'-P-C4' energy: -107.852
flat angles P-C4'-P energy: -62.506
tors. eta vs tors. theta energy: -109.754
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -1152.420095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.420095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.371767 (E_RNA)
where:
Base-Base interactions energy: -758.848
where: short stacking energy: -310.423
Base-Backbone interact. energy: 2.089
local terms energy: -396.612786
where:
bonds (distance) C4'-P energy: -78.736
bonds (distance) P-C4' energy: -81.931
flat angles C4'-P-C4' energy: -95.967
flat angles P-C4'-P energy: -57.794
tors. eta vs tors. theta energy: -82.185
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: 8
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -1064.283230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.283230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.293768 (E_RNA)
where:
Base-Base interactions energy: -693.640
where: short stacking energy: -310.708
Base-Backbone interact. energy: 0.901
local terms energy: -373.554743
where:
bonds (distance) C4'-P energy: -80.353
bonds (distance) P-C4' energy: -70.217
flat angles C4'-P-C4' energy: -90.614
flat angles P-C4'-P energy: -48.343
tors. eta vs tors. theta energy: -84.028
Dist. restrs. and SS energy: 2.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -1066.230816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.230816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.872473 (E_RNA)
where:
Base-Base interactions energy: -689.777
where: short stacking energy: -286.813
Base-Backbone interact. energy: 5.772
local terms energy: -384.867208
where:
bonds (distance) C4'-P energy: -77.658
bonds (distance) P-C4' energy: -78.787
flat angles C4'-P-C4' energy: -91.987
flat angles P-C4'-P energy: -60.023
tors. eta vs tors. theta energy: -76.412
Dist. restrs. and SS energy: 2.642 (S_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: 293
Temperature: 0.900000
Total energy: -1743.648877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1743.648877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1744.448823 (E_RNA)
where:
Base-Base interactions energy: -1214.120
where: short stacking energy: -514.381
Base-Backbone interact. energy: 0.927
local terms energy: -531.255368
where:
bonds (distance) C4'-P energy: -96.489
bonds (distance) P-C4' energy: -96.402
flat angles C4'-P-C4' energy: -105.147
flat angles P-C4'-P energy: -69.465
tors. eta vs tors. theta energy: -163.752
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: 2, replica: 10
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -1701.199640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1701.199640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.265497 (E_RNA)
where:
Base-Base interactions energy: -1190.485
where: short stacking energy: -485.563
Base-Backbone interact. energy: -0.885
local terms energy: -510.895154
where:
bonds (distance) C4'-P energy: -88.597
bonds (distance) P-C4' energy: -84.321
flat angles C4'-P-C4' energy: -109.919
flat angles P-C4'-P energy: -71.722
tors. eta vs tors. theta energy: -156.336
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: 3, replica: 7
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -1599.039284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.039284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.104238 (E_RNA)
where:
Base-Base interactions energy: -1092.170
where: short stacking energy: -465.894
Base-Backbone interact. energy: -2.228
local terms energy: -505.706045
where:
bonds (distance) C4'-P energy: -87.415
bonds (distance) P-C4' energy: -85.893
flat angles C4'-P-C4' energy: -102.682
flat angles P-C4'-P energy: -78.071
tors. eta vs tors. theta energy: -151.645
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -1499.167420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.167420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1502.498279 (E_RNA)
where:
Base-Base interactions energy: -1022.103
where: short stacking energy: -457.551
Base-Backbone interact. energy: -0.234
local terms energy: -480.161314
where:
bonds (distance) C4'-P energy: -81.568
bonds (distance) P-C4' energy: -74.632
flat angles C4'-P-C4' energy: -110.737
flat angles P-C4'-P energy: -77.630
tors. eta vs tors. theta energy: -135.594
Dist. restrs. and SS energy: 3.331 (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: 3
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -1442.364959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1442.364959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1444.083517 (E_RNA)
where:
Base-Base interactions energy: -993.115
where: short stacking energy: -435.290
Base-Backbone interact. energy: 0.545
local terms energy: -451.513929
where:
bonds (distance) C4'-P energy: -75.483
bonds (distance) P-C4' energy: -88.463
flat angles C4'-P-C4' energy: -105.858
flat angles P-C4'-P energy: -49.466
tors. eta vs tors. theta energy: -132.244
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: 6, replica: 5
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -1324.336057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.336057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.816946 (E_RNA)
where:
Base-Base interactions energy: -876.820
where: short stacking energy: -377.848
Base-Backbone interact. energy: -2.348
local terms energy: -447.648084
where:
bonds (distance) C4'-P energy: -84.767
bonds (distance) P-C4' energy: -95.577
flat angles C4'-P-C4' energy: -94.176
flat angles P-C4'-P energy: -51.661
tors. eta vs tors. theta energy: -121.467
Dist. restrs. and SS energy: 2.481 (S_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: 293
Temperature: 1.200000
Total energy: -1249.019619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.019619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.693859 (E_RNA)
where:
Base-Base interactions energy: -813.062
where: short stacking energy: -357.748
Base-Backbone interact. energy: 2.887
local terms energy: -439.518531
where:
bonds (distance) C4'-P energy: -78.851
bonds (distance) P-C4' energy: -80.554
flat angles C4'-P-C4' energy: -99.885
flat angles P-C4'-P energy: -73.305
tors. eta vs tors. theta energy: -106.924
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -1167.921612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.921612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.991744 (E_RNA)
where:
Base-Base interactions energy: -796.745
where: short stacking energy: -337.634
Base-Backbone interact. energy: 0.371
local terms energy: -372.618072
where:
bonds (distance) C4'-P energy: -74.768
bonds (distance) P-C4' energy: -79.176
flat angles C4'-P-C4' energy: -79.492
flat angles P-C4'-P energy: -53.742
tors. eta vs tors. theta energy: -85.440
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: 9, replica: 8
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -1097.371193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.371193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.503880 (E_RNA)
where:
Base-Base interactions energy: -702.343
where: short stacking energy: -305.629
Base-Backbone interact. energy: -1.367
local terms energy: -394.794260
where:
bonds (distance) C4'-P energy: -70.381
bonds (distance) P-C4' energy: -91.638
flat angles C4'-P-C4' energy: -86.438
flat angles P-C4'-P energy: -61.348
tors. eta vs tors. theta energy: -84.990
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: 10, replica: 9
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -1044.213163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.213163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.642074 (E_RNA)
where:
Base-Base interactions energy: -703.138
where: short stacking energy: -295.822
Base-Backbone interact. energy: -1.669
local terms energy: -340.834903
where:
bonds (distance) C4'-P energy: -82.699
bonds (distance) P-C4' energy: -59.843
flat angles C4'-P-C4' energy: -94.076
flat angles P-C4'-P energy: -41.030
tors. eta vs tors. theta energy: -63.187
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: 1, replica: 1
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -1762.871460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1762.871460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1763.823271 (E_RNA)
where:
Base-Base interactions energy: -1230.830
where: short stacking energy: -526.010
Base-Backbone interact. energy: -1.800
local terms energy: -531.193726
where:
bonds (distance) C4'-P energy: -93.837
bonds (distance) P-C4' energy: -88.727
flat angles C4'-P-C4' energy: -119.891
flat angles P-C4'-P energy: -73.406
tors. eta vs tors. theta energy: -155.334
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -1726.806432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1726.806432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1727.288042 (E_RNA)
where:
Base-Base interactions energy: -1188.495
where: short stacking energy: -509.791
Base-Backbone interact. energy: -0.191
local terms energy: -538.601932
where:
bonds (distance) C4'-P energy: -92.763
bonds (distance) P-C4' energy: -98.079
flat angles C4'-P-C4' energy: -108.674
flat angles P-C4'-P energy: -77.313
tors. eta vs tors. theta energy: -161.773
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: 3, replica: 7
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -1613.672547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.672547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.058517 (E_RNA)
where:
Base-Base interactions energy: -1115.875
where: short stacking energy: -480.758
Base-Backbone interact. energy: 0.820
local terms energy: -500.003586
where:
bonds (distance) C4'-P energy: -80.156
bonds (distance) P-C4' energy: -95.276
flat angles C4'-P-C4' energy: -112.021
flat angles P-C4'-P energy: -67.711
tors. eta vs tors. theta energy: -144.841
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: 4, replica: 2
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -1508.966275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1508.966275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.363810 (E_RNA)
where:
Base-Base interactions energy: -1018.518
where: short stacking energy: -439.444
Base-Backbone interact. energy: -0.543
local terms energy: -492.302503
where:
bonds (distance) C4'-P energy: -87.696
bonds (distance) P-C4' energy: -95.816
flat angles C4'-P-C4' energy: -102.406
flat angles P-C4'-P energy: -71.841
tors. eta vs tors. theta energy: -134.543
Dist. restrs. and SS energy: 2.398 (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: 3
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -1433.606888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.606888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.471051 (E_RNA)
where:
Base-Base interactions energy: -986.004
where: short stacking energy: -433.970
Base-Backbone interact. energy: -2.364
local terms energy: -446.103247
where:
bonds (distance) C4'-P energy: -81.388
bonds (distance) P-C4' energy: -85.965
flat angles C4'-P-C4' energy: -91.889
flat angles P-C4'-P energy: -61.469
tors. eta vs tors. theta energy: -125.392
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: 6, replica: 5
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -1337.720177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.720177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.147607 (E_RNA)
where:
Base-Base interactions energy: -876.365
where: short stacking energy: -384.072
Base-Backbone interact. energy: -1.127
local terms energy: -461.655071
where:
bonds (distance) C4'-P energy: -87.641
bonds (distance) P-C4' energy: -83.800
flat angles C4'-P-C4' energy: -98.787
flat angles P-C4'-P energy: -77.597
tors. eta vs tors. theta energy: -113.830
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: 7, replica: 4
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -1247.920523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.920523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.980063 (E_RNA)
where:
Base-Base interactions energy: -820.686
where: short stacking energy: -365.562
Base-Backbone interact. energy: -1.038
local terms energy: -428.256474
where:
bonds (distance) C4'-P energy: -87.725
bonds (distance) P-C4' energy: -83.018
flat angles C4'-P-C4' energy: -100.038
flat angles P-C4'-P energy: -53.814
tors. eta vs tors. theta energy: -103.662
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: 8, replica: 6
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -1243.081601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.081601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.030614 (E_RNA)
where:
Base-Base interactions energy: -850.246
where: short stacking energy: -375.308
Base-Backbone interact. energy: -1.109
local terms energy: -392.675405
where:
bonds (distance) C4'-P energy: -64.187
bonds (distance) P-C4' energy: -71.775
flat angles C4'-P-C4' energy: -93.929
flat angles P-C4'-P energy: -59.818
tors. eta vs tors. theta energy: -102.966
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -1051.431868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.431868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.424101 (E_RNA)
where:
Base-Base interactions energy: -699.064
where: short stacking energy: -304.473
Base-Backbone interact. energy: 2.161
local terms energy: -356.521408
where:
bonds (distance) C4'-P energy: -76.498
bonds (distance) P-C4' energy: -85.425
flat angles C4'-P-C4' energy: -72.478
flat angles P-C4'-P energy: -53.805
tors. eta vs tors. theta energy: -68.315
Dist. restrs. and SS energy: 1.992 (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: 9
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -1011.704162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.704162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.511892 (E_RNA)
where:
Base-Base interactions energy: -667.760
where: short stacking energy: -272.435
Base-Backbone interact. energy: 0.672
local terms energy: -346.423713
where:
bonds (distance) C4'-P energy: -70.500
bonds (distance) P-C4' energy: -72.210
flat angles C4'-P-C4' energy: -86.421
flat angles P-C4'-P energy: -50.579
tors. eta vs tors. theta energy: -66.713
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: 1
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -1765.549229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1765.549229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1766.028938 (E_RNA)
where:
Base-Base interactions energy: -1245.797
where: short stacking energy: -531.539
Base-Backbone interact. energy: -0.931
local terms energy: -519.300545
where:
bonds (distance) C4'-P energy: -97.125
bonds (distance) P-C4' energy: -85.236
flat angles C4'-P-C4' energy: -111.151
flat angles P-C4'-P energy: -68.536
tors. eta vs tors. theta energy: -157.254
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: 10
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -1723.943623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1723.943623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1724.568904 (E_RNA)
where:
Base-Base interactions energy: -1185.666
where: short stacking energy: -489.794
Base-Backbone interact. energy: -2.471
local terms energy: -536.432371
where:
bonds (distance) C4'-P energy: -98.497
bonds (distance) P-C4' energy: -94.400
flat angles C4'-P-C4' energy: -99.683
flat angles P-C4'-P energy: -83.215
tors. eta vs tors. theta energy: -160.637
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: 7
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -1602.922849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.922849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.860249 (E_RNA)
where:
Base-Base interactions energy: -1100.808
where: short stacking energy: -490.481
Base-Backbone interact. energy: -0.036
local terms energy: -503.015653
where:
bonds (distance) C4'-P energy: -87.602
bonds (distance) P-C4' energy: -92.878
flat angles C4'-P-C4' energy: -108.873
flat angles P-C4'-P energy: -61.835
tors. eta vs tors. theta energy: -151.828
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: 4, replica: 2
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -1476.536934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1476.536934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1477.944058 (E_RNA)
where:
Base-Base interactions energy: -1005.282
where: short stacking energy: -429.386
Base-Backbone interact. energy: -2.478
local terms energy: -470.184382
where:
bonds (distance) C4'-P energy: -85.756
bonds (distance) P-C4' energy: -94.908
flat angles C4'-P-C4' energy: -100.123
flat angles P-C4'-P energy: -70.433
tors. eta vs tors. theta energy: -118.965
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: 3
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -1403.760651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1403.760651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1404.120420 (E_RNA)
where:
Base-Base interactions energy: -959.790
where: short stacking energy: -402.820
Base-Backbone interact. energy: -3.948
local terms energy: -440.381975
where:
bonds (distance) C4'-P energy: -88.394
bonds (distance) P-C4' energy: -85.005
flat angles C4'-P-C4' energy: -91.545
flat angles P-C4'-P energy: -58.976
tors. eta vs tors. theta energy: -116.462
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -1346.041835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.041835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.637768 (E_RNA)
where:
Base-Base interactions energy: -907.505
where: short stacking energy: -391.756
Base-Backbone interact. energy: -0.689
local terms energy: -438.443580
where:
bonds (distance) C4'-P energy: -91.689
bonds (distance) P-C4' energy: -85.284
flat angles C4'-P-C4' energy: -91.859
flat angles P-C4'-P energy: -61.428
tors. eta vs tors. theta energy: -108.183
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -1258.765189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.765189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.442521 (E_RNA)
where:
Base-Base interactions energy: -836.363
where: short stacking energy: -356.801
Base-Backbone interact. energy: -1.614
local terms energy: -422.465467
where:
bonds (distance) C4'-P energy: -97.194
bonds (distance) P-C4' energy: -82.507
flat angles C4'-P-C4' energy: -85.194
flat angles P-C4'-P energy: -61.192
tors. eta vs tors. theta energy: -96.379
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: 8, replica: 6
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -1215.989552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.989552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.004641 (E_RNA)
where:
Base-Base interactions energy: -805.036
where: short stacking energy: -336.458
Base-Backbone interact. energy: -4.253
local terms energy: -407.714752
where:
bonds (distance) C4'-P energy: -83.282
bonds (distance) P-C4' energy: -87.541
flat angles C4'-P-C4' energy: -98.054
flat angles P-C4'-P energy: -46.308
tors. eta vs tors. theta energy: -92.530
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: 9, replica: 8
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -1069.301807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.301807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.963373 (E_RNA)
where:
Base-Base interactions energy: -715.235
where: short stacking energy: -297.343
Base-Backbone interact. energy: -0.894
local terms energy: -355.834923
where:
bonds (distance) C4'-P energy: -81.806
bonds (distance) P-C4' energy: -77.622
flat angles C4'-P-C4' energy: -85.944
flat angles P-C4'-P energy: -47.672
tors. eta vs tors. theta energy: -62.792
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: 10, replica: 9
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -1015.012968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.012968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.434643 (E_RNA)
where:
Base-Base interactions energy: -671.963
where: short stacking energy: -291.221
Base-Backbone interact. energy: 2.129
local terms energy: -345.600203
where:
bonds (distance) C4'-P energy: -78.513
bonds (distance) P-C4' energy: -65.907
flat angles C4'-P-C4' energy: -82.063
flat angles P-C4'-P energy: -50.230
tors. eta vs tors. theta energy: -68.887
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: 1, replica: 1
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1764.349375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1764.349375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1765.376139 (E_RNA)
where:
Base-Base interactions energy: -1224.777
where: short stacking energy: -497.901
Base-Backbone interact. energy: -1.957
local terms energy: -538.641552
where:
bonds (distance) C4'-P energy: -101.728
bonds (distance) P-C4' energy: -93.040
flat angles C4'-P-C4' energy: -114.118
flat angles P-C4'-P energy: -76.695
tors. eta vs tors. theta energy: -153.061
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: 10
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -1743.443866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1743.443866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1744.071954 (E_RNA)
where:
Base-Base interactions energy: -1199.386
where: short stacking energy: -515.246
Base-Backbone interact. energy: -3.055
local terms energy: -541.631126
where:
bonds (distance) C4'-P energy: -95.110
bonds (distance) P-C4' energy: -89.603
flat angles C4'-P-C4' energy: -113.665
flat angles P-C4'-P energy: -77.045
tors. eta vs tors. theta energy: -166.208
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -1612.611569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1612.611569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1613.806354 (E_RNA)
where:
Base-Base interactions energy: -1103.880
where: short stacking energy: -482.924
Base-Backbone interact. energy: 0.331
local terms energy: -510.256931
where:
bonds (distance) C4'-P energy: -85.385
bonds (distance) P-C4' energy: -87.500
flat angles C4'-P-C4' energy: -103.478
flat angles P-C4'-P energy: -73.192
tors. eta vs tors. theta energy: -160.703
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: 2
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -1512.871255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.871255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1516.360845 (E_RNA)
where:
Base-Base interactions energy: -1012.880
where: short stacking energy: -437.229
Base-Backbone interact. energy: 2.063
local terms energy: -505.543873
where:
bonds (distance) C4'-P energy: -101.580
bonds (distance) P-C4' energy: -96.391
flat angles C4'-P-C4' energy: -105.904
flat angles P-C4'-P energy: -68.331
tors. eta vs tors. theta energy: -133.337
Dist. restrs. and SS energy: 3.490 (S_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: 296
Temperature: 1.100000
Total energy: -1435.050798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1435.050798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1436.604031 (E_RNA)
where:
Base-Base interactions energy: -999.259
where: short stacking energy: -420.319
Base-Backbone interact. energy: -2.434
local terms energy: -434.911050
where:
bonds (distance) C4'-P energy: -77.249
bonds (distance) P-C4' energy: -69.466
flat angles C4'-P-C4' energy: -109.079
flat angles P-C4'-P energy: -62.223
tors. eta vs tors. theta energy: -116.895
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: 5
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -1325.391670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.391670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.375067 (E_RNA)
where:
Base-Base interactions energy: -891.678
where: short stacking energy: -382.324
Base-Backbone interact. energy: -1.260
local terms energy: -433.436433
where:
bonds (distance) C4'-P energy: -83.390
bonds (distance) P-C4' energy: -93.637
flat angles C4'-P-C4' energy: -85.347
flat angles P-C4'-P energy: -61.132
tors. eta vs tors. theta energy: -109.930
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: 7, replica: 4
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -1242.765047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.765047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.452561 (E_RNA)
where:
Base-Base interactions energy: -813.322
where: short stacking energy: -346.216
Base-Backbone interact. energy: -3.469
local terms energy: -427.661583
where:
bonds (distance) C4'-P energy: -85.681
bonds (distance) P-C4' energy: -96.552
flat angles C4'-P-C4' energy: -98.369
flat angles P-C4'-P energy: -48.470
tors. eta vs tors. theta energy: -98.589
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: 8, replica: 6
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -1201.736825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.736825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.386097 (E_RNA)
where:
Base-Base interactions energy: -821.902
where: short stacking energy: -332.277
Base-Backbone interact. energy: -2.268
local terms energy: -379.216908
where:
bonds (distance) C4'-P energy: -80.383
bonds (distance) P-C4' energy: -70.227
flat angles C4'-P-C4' energy: -85.581
flat angles P-C4'-P energy: -54.943
tors. eta vs tors. theta energy: -88.083
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: 9, replica: 8
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -1105.588345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.588345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.335025 (E_RNA)
where:
Base-Base interactions energy: -740.528
where: short stacking energy: -326.932
Base-Backbone interact. energy: 3.328
local terms energy: -370.134843
where:
bonds (distance) C4'-P energy: -72.853
bonds (distance) P-C4' energy: -86.842
flat angles C4'-P-C4' energy: -87.150
flat angles P-C4'-P energy: -42.399
tors. eta vs tors. theta energy: -80.891
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: 10, replica: 9
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -1011.390812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.390812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.786349 (E_RNA)
where:
Base-Base interactions energy: -696.511
where: short stacking energy: -284.860
Base-Backbone interact. energy: 1.513
local terms energy: -317.788066
where:
bonds (distance) C4'-P energy: -59.276
bonds (distance) P-C4' energy: -80.519
flat angles C4'-P-C4' energy: -68.912
flat angles P-C4'-P energy: -52.158
tors. eta vs tors. theta energy: -56.922
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: 1, replica: 1
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1740.904580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1740.904580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1741.670154 (E_RNA)
where:
Base-Base interactions energy: -1208.502
where: short stacking energy: -495.427
Base-Backbone interact. energy: -4.789
local terms energy: -528.378914
where:
bonds (distance) C4'-P energy: -97.182
bonds (distance) P-C4' energy: -101.990
flat angles C4'-P-C4' energy: -114.836
flat angles P-C4'-P energy: -64.446
tors. eta vs tors. theta energy: -149.925
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: 10
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -1680.849301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.849301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.745497 (E_RNA)
where:
Base-Base interactions energy: -1165.331
where: short stacking energy: -495.621
Base-Backbone interact. energy: 1.269
local terms energy: -519.683529
where:
bonds (distance) C4'-P energy: -104.588
bonds (distance) P-C4' energy: -97.263
flat angles C4'-P-C4' energy: -107.416
flat angles P-C4'-P energy: -56.526
tors. eta vs tors. theta energy: -153.890
Dist. restrs. and SS energy: 2.896 (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: 7
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -1617.856796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1617.856796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.400955 (E_RNA)
where:
Base-Base interactions energy: -1108.038
where: short stacking energy: -484.772
Base-Backbone interact. energy: -1.116
local terms energy: -510.246626
where:
bonds (distance) C4'-P energy: -82.694
bonds (distance) P-C4' energy: -94.677
flat angles C4'-P-C4' energy: -105.088
flat angles P-C4'-P energy: -70.970
tors. eta vs tors. theta energy: -156.818
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: 4, replica: 2
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -1513.614865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1513.614865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1514.930995 (E_RNA)
where:
Base-Base interactions energy: -1029.781
where: short stacking energy: -440.031
Base-Backbone interact. energy: -1.904
local terms energy: -483.246482
where:
bonds (distance) C4'-P energy: -89.365
bonds (distance) P-C4' energy: -88.253
flat angles C4'-P-C4' energy: -101.118
flat angles P-C4'-P energy: -72.778
tors. eta vs tors. theta energy: -131.732
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: 5, replica: 3
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -1459.407266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1459.407266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1460.321408 (E_RNA)
where:
Base-Base interactions energy: -994.749
where: short stacking energy: -458.611
Base-Backbone interact. energy: -2.645
local terms energy: -462.927326
where:
bonds (distance) C4'-P energy: -86.210
bonds (distance) P-C4' energy: -78.279
flat angles C4'-P-C4' energy: -101.013
flat angles P-C4'-P energy: -64.685
tors. eta vs tors. theta energy: -132.740
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: 6, replica: 5
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -1322.943458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.943458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.085670 (E_RNA)
where:
Base-Base interactions energy: -892.661
where: short stacking energy: -378.703
Base-Backbone interact. energy: 4.300
local terms energy: -435.723928
where:
bonds (distance) C4'-P energy: -69.376
bonds (distance) P-C4' energy: -79.439
flat angles C4'-P-C4' energy: -95.516
flat angles P-C4'-P energy: -67.908
tors. eta vs tors. theta energy: -123.485
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -1219.570461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.570461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.502868 (E_RNA)
where:
Base-Base interactions energy: -807.597
where: short stacking energy: -341.430
Base-Backbone interact. energy: -1.254
local terms energy: -412.651936
where:
bonds (distance) C4'-P energy: -87.578
bonds (distance) P-C4' energy: -82.958
flat angles C4'-P-C4' energy: -90.192
flat angles P-C4'-P energy: -52.542
tors. eta vs tors. theta energy: -99.382
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -1212.002635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.002635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.639325 (E_RNA)
where:
Base-Base interactions energy: -826.439
where: short stacking energy: -333.610
Base-Backbone interact. energy: -0.475
local terms energy: -386.725596
where:
bonds (distance) C4'-P energy: -83.750
bonds (distance) P-C4' energy: -77.047
flat angles C4'-P-C4' energy: -72.156
flat angles P-C4'-P energy: -59.052
tors. eta vs tors. theta energy: -94.720
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: 9, replica: 8
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -1062.470342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.470342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.843128 (E_RNA)
where:
Base-Base interactions energy: -699.051
where: short stacking energy: -282.444
Base-Backbone interact. energy: -1.627
local terms energy: -364.165453
where:
bonds (distance) C4'-P energy: -82.459
bonds (distance) P-C4' energy: -79.613
flat angles C4'-P-C4' energy: -73.239
flat angles P-C4'-P energy: -55.653
tors. eta vs tors. theta energy: -73.202
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: 10, replica: 9
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -1010.518132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.518132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.649816 (E_RNA)
where:
Base-Base interactions energy: -670.606
where: short stacking energy: -293.548
Base-Backbone interact. energy: -1.883
local terms energy: -339.160649
where:
bonds (distance) C4'-P energy: -78.249
bonds (distance) P-C4' energy: -63.411
flat angles C4'-P-C4' energy: -77.997
flat angles P-C4'-P energy: -56.669
tors. eta vs tors. theta energy: -62.834
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: 1, replica: 1
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -1763.607525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1763.607525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1764.650309 (E_RNA)
where:
Base-Base interactions energy: -1207.577
where: short stacking energy: -517.403
Base-Backbone interact. energy: -1.126
local terms energy: -555.947424
where:
bonds (distance) C4'-P energy: -96.187
bonds (distance) P-C4' energy: -97.112
flat angles C4'-P-C4' energy: -112.178
flat angles P-C4'-P energy: -84.594
tors. eta vs tors. theta energy: -165.877
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -1692.242756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.242756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.692301 (E_RNA)
where:
Base-Base interactions energy: -1176.576
where: short stacking energy: -508.933
Base-Backbone interact. energy: -1.154
local terms energy: -514.962428
where:
bonds (distance) C4'-P energy: -88.366
bonds (distance) P-C4' energy: -91.295
flat angles C4'-P-C4' energy: -101.168
flat angles P-C4'-P energy: -76.783
tors. eta vs tors. theta energy: -157.350
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: 3, replica: 7
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -1643.239662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1643.239662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1644.918360 (E_RNA)
where:
Base-Base interactions energy: -1132.270
where: short stacking energy: -495.197
Base-Backbone interact. energy: -1.230
local terms energy: -511.418574
where:
bonds (distance) C4'-P energy: -80.578
bonds (distance) P-C4' energy: -96.752
flat angles C4'-P-C4' energy: -105.467
flat angles P-C4'-P energy: -72.017
tors. eta vs tors. theta energy: -156.605
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: 4, replica: 2
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -1500.367020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1500.367020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1502.198103 (E_RNA)
where:
Base-Base interactions energy: -1036.280
where: short stacking energy: -439.463
Base-Backbone interact. energy: -2.019
local terms energy: -463.899288
where:
bonds (distance) C4'-P energy: -71.672
bonds (distance) P-C4' energy: -81.801
flat angles C4'-P-C4' energy: -110.224
flat angles P-C4'-P energy: -65.319
tors. eta vs tors. theta energy: -134.883
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: 5, replica: 5
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -1358.763329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.763329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.007804 (E_RNA)
where:
Base-Base interactions energy: -919.683
where: short stacking energy: -407.180
Base-Backbone interact. energy: -0.969
local terms energy: -439.356356
where:
bonds (distance) C4'-P energy: -73.190
bonds (distance) P-C4' energy: -84.421
flat angles C4'-P-C4' energy: -96.886
flat angles P-C4'-P energy: -64.501
tors. eta vs tors. theta energy: -120.359
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: 3
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -1343.384345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.384345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.934944 (E_RNA)
where:
Base-Base interactions energy: -909.379
where: short stacking energy: -391.577
Base-Backbone interact. energy: -1.779
local terms energy: -433.777411
where:
bonds (distance) C4'-P energy: -85.314
bonds (distance) P-C4' energy: -77.128
flat angles C4'-P-C4' energy: -96.157
flat angles P-C4'-P energy: -65.308
tors. eta vs tors. theta energy: -109.871
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: 4
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -1299.867712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.867712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.532091 (E_RNA)
where:
Base-Base interactions energy: -874.813
where: short stacking energy: -362.305
Base-Backbone interact. energy: -0.536
local terms energy: -426.183185
where:
bonds (distance) C4'-P energy: -83.757
bonds (distance) P-C4' energy: -82.225
flat angles C4'-P-C4' energy: -94.575
flat angles P-C4'-P energy: -56.705
tors. eta vs tors. theta energy: -108.921
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: 8, replica: 6
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -1231.118245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.118245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.850207 (E_RNA)
where:
Base-Base interactions energy: -837.680
where: short stacking energy: -347.848
Base-Backbone interact. energy: -1.754
local terms energy: -393.416069
where:
bonds (distance) C4'-P energy: -84.795
bonds (distance) P-C4' energy: -82.758
flat angles C4'-P-C4' energy: -88.492
flat angles P-C4'-P energy: -49.132
tors. eta vs tors. theta energy: -88.239
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: 9, replica: 9
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -1046.734982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.734982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.608558 (E_RNA)
where:
Base-Base interactions energy: -693.393
where: short stacking energy: -291.816
Base-Backbone interact. energy: 1.736
local terms energy: -355.952021
where:
bonds (distance) C4'-P energy: -82.441
bonds (distance) P-C4' energy: -75.295
flat angles C4'-P-C4' energy: -82.355
flat angles P-C4'-P energy: -42.604
tors. eta vs tors. theta energy: -73.257
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: 10, replica: 8
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -1004.488563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.488563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.011303 (E_RNA)
where:
Base-Base interactions energy: -643.782
where: short stacking energy: -259.333
Base-Backbone interact. energy: 1.075
local terms energy: -362.304093
where:
bonds (distance) C4'-P energy: -86.936
bonds (distance) P-C4' energy: -78.377
flat angles C4'-P-C4' energy: -87.262
flat angles P-C4'-P energy: -52.879
tors. eta vs tors. theta energy: -56.851
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: 1
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -1782.519177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1782.519177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1783.303262 (E_RNA)
where:
Base-Base interactions energy: -1224.132
where: short stacking energy: -520.998
Base-Backbone interact. energy: -2.454
local terms energy: -556.717597
where:
bonds (distance) C4'-P energy: -100.660
bonds (distance) P-C4' energy: -98.133
flat angles C4'-P-C4' energy: -113.004
flat angles P-C4'-P energy: -82.455
tors. eta vs tors. theta energy: -162.465
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: 10
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -1697.959739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.959739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1699.218758 (E_RNA)
where:
Base-Base interactions energy: -1163.746
where: short stacking energy: -471.418
Base-Backbone interact. energy: -1.254
local terms energy: -534.219216
where:
bonds (distance) C4'-P energy: -84.198
bonds (distance) P-C4' energy: -108.264
flat angles C4'-P-C4' energy: -108.769
flat angles P-C4'-P energy: -85.758
tors. eta vs tors. theta energy: -147.230
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -1608.693579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.693579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.891904 (E_RNA)
where:
Base-Base interactions energy: -1087.605
where: short stacking energy: -466.369
Base-Backbone interact. energy: -1.829
local terms energy: -521.457229
where:
bonds (distance) C4'-P energy: -97.822
bonds (distance) P-C4' energy: -93.867
flat angles C4'-P-C4' energy: -113.825
flat angles P-C4'-P energy: -57.282
tors. eta vs tors. theta energy: -158.661
Dist. restrs. and SS energy: 2.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -1510.320384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1510.320384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.561855 (E_RNA)
where:
Base-Base interactions energy: -1014.747
where: short stacking energy: -437.331
Base-Backbone interact. energy: -1.079
local terms energy: -495.735830
where:
bonds (distance) C4'-P energy: -97.837
bonds (distance) P-C4' energy: -90.500
flat angles C4'-P-C4' energy: -113.724
flat angles P-C4'-P energy: -61.833
tors. eta vs tors. theta energy: -131.844
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: 5
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -1366.723660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.723660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.159203 (E_RNA)
where:
Base-Base interactions energy: -894.563
where: short stacking energy: -406.227
Base-Backbone interact. energy: -0.892
local terms energy: -471.704424
where:
bonds (distance) C4'-P energy: -91.099
bonds (distance) P-C4' energy: -93.900
flat angles C4'-P-C4' energy: -104.036
flat angles P-C4'-P energy: -64.415
tors. eta vs tors. theta energy: -118.255
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: 6, replica: 3
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -1368.981735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1368.981735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.793533 (E_RNA)
where:
Base-Base interactions energy: -922.586
where: short stacking energy: -390.042
Base-Backbone interact. energy: -1.700
local terms energy: -445.507364
where:
bonds (distance) C4'-P energy: -84.873
bonds (distance) P-C4' energy: -85.518
flat angles C4'-P-C4' energy: -93.239
flat angles P-C4'-P energy: -55.271
tors. eta vs tors. theta energy: -126.605
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -1248.710876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.710876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.585038 (E_RNA)
where:
Base-Base interactions energy: -815.419
where: short stacking energy: -379.164
Base-Backbone interact. energy: -2.126
local terms energy: -434.040263
where:
bonds (distance) C4'-P energy: -72.701
bonds (distance) P-C4' energy: -92.939
flat angles C4'-P-C4' energy: -96.060
flat angles P-C4'-P energy: -59.629
tors. eta vs tors. theta energy: -112.712
Dist. restrs. and SS energy: 2.874 (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: 6
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -1251.210020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.210020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.540897 (E_RNA)
where:
Base-Base interactions energy: -830.416
where: short stacking energy: -364.626
Base-Backbone interact. energy: 0.315
local terms energy: -422.440348
where:
bonds (distance) C4'-P energy: -94.175
bonds (distance) P-C4' energy: -76.422
flat angles C4'-P-C4' energy: -109.881
flat angles P-C4'-P energy: -47.410
tors. eta vs tors. theta energy: -94.552
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -1036.550960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.550960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.277536 (E_RNA)
where:
Base-Base interactions energy: -687.697
where: short stacking energy: -284.413
Base-Backbone interact. energy: 2.601
local terms energy: -352.181609
where:
bonds (distance) C4'-P energy: -68.683
bonds (distance) P-C4' energy: -93.690
flat angles C4'-P-C4' energy: -75.921
flat angles P-C4'-P energy: -48.979
tors. eta vs tors. theta energy: -64.909
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: 10, replica: 8
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -1032.841941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.841941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.277147 (E_RNA)
where:
Base-Base interactions energy: -687.002
where: short stacking energy: -298.871
Base-Backbone interact. energy: 0.807
local terms energy: -348.082883
where:
bonds (distance) C4'-P energy: -74.116
bonds (distance) P-C4' energy: -71.880
flat angles C4'-P-C4' energy: -86.480
flat angles P-C4'-P energy: -38.071
tors. eta vs tors. theta energy: -77.535
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -1773.295085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1773.295085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1774.800442 (E_RNA)
where:
Base-Base interactions energy: -1219.359
where: short stacking energy: -512.765
Base-Backbone interact. energy: -0.402
local terms energy: -555.038844
where:
bonds (distance) C4'-P energy: -105.535
bonds (distance) P-C4' energy: -101.073
flat angles C4'-P-C4' energy: -106.679
flat angles P-C4'-P energy: -81.824
tors. eta vs tors. theta energy: -159.928
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: 2, replica: 10
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -1746.420749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1746.420749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.296455 (E_RNA)
where:
Base-Base interactions energy: -1198.052
where: short stacking energy: -515.718
Base-Backbone interact. energy: -3.013
local terms energy: -546.230529
where:
bonds (distance) C4'-P energy: -98.279
bonds (distance) P-C4' energy: -97.207
flat angles C4'-P-C4' energy: -116.323
flat angles P-C4'-P energy: -73.600
tors. eta vs tors. theta energy: -160.822
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -1609.907066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.907066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.865701 (E_RNA)
where:
Base-Base interactions energy: -1109.357
where: short stacking energy: -469.773
Base-Backbone interact. energy: -2.586
local terms energy: -499.922323
where:
bonds (distance) C4'-P energy: -92.558
bonds (distance) P-C4' energy: -81.962
flat angles C4'-P-C4' energy: -107.133
flat angles P-C4'-P energy: -69.449
tors. eta vs tors. theta energy: -148.821
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: 4, replica: 2
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -1508.528784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1508.528784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.941463 (E_RNA)
where:
Base-Base interactions energy: -1025.628
where: short stacking energy: -441.337
Base-Backbone interact. energy: -3.098
local terms energy: -481.215143
where:
bonds (distance) C4'-P energy: -80.519
bonds (distance) P-C4' energy: -81.409
flat angles C4'-P-C4' energy: -109.129
flat angles P-C4'-P energy: -69.779
tors. eta vs tors. theta energy: -140.379
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: 5, replica: 3
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -1390.292128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.292128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.259817 (E_RNA)
where:
Base-Base interactions energy: -933.582
where: short stacking energy: -381.566
Base-Backbone interact. energy: -2.061
local terms energy: -455.616489
where:
bonds (distance) C4'-P energy: -84.208
bonds (distance) P-C4' energy: -94.432
flat angles C4'-P-C4' energy: -95.451
flat angles P-C4'-P energy: -74.292
tors. eta vs tors. theta energy: -107.234
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: 6, replica: 5
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -1351.749425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.749425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.145917 (E_RNA)
where:
Base-Base interactions energy: -921.600
where: short stacking energy: -400.347
Base-Backbone interact. energy: -1.383
local terms energy: -431.162508
where:
bonds (distance) C4'-P energy: -75.755
bonds (distance) P-C4' energy: -83.270
flat angles C4'-P-C4' energy: -97.869
flat angles P-C4'-P energy: -59.245
tors. eta vs tors. theta energy: -115.024
Dist. restrs. and SS energy: 2.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -1303.095936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.095936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.924502 (E_RNA)
where:
Base-Base interactions energy: -849.994
where: short stacking energy: -352.474
Base-Backbone interact. energy: -0.352
local terms energy: -454.577709
where:
bonds (distance) C4'-P energy: -87.717
bonds (distance) P-C4' energy: -88.434
flat angles C4'-P-C4' energy: -97.417
flat angles P-C4'-P energy: -64.195
tors. eta vs tors. theta energy: -116.816
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: 8, replica: 4
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -1197.515274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.515274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.249533 (E_RNA)
where:
Base-Base interactions energy: -799.107
where: short stacking energy: -341.050
Base-Backbone interact. energy: -1.334
local terms energy: -398.809127
where:
bonds (distance) C4'-P energy: -83.321
bonds (distance) P-C4' energy: -72.625
flat angles C4'-P-C4' energy: -78.930
flat angles P-C4'-P energy: -71.467
tors. eta vs tors. theta energy: -92.466
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -1091.367191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.367191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.610782 (E_RNA)
where:
Base-Base interactions energy: -706.700
where: short stacking energy: -300.985
Base-Backbone interact. energy: 0.994
local terms energy: -386.904600
where:
bonds (distance) C4'-P energy: -80.147
bonds (distance) P-C4' energy: -72.621
flat angles C4'-P-C4' energy: -88.363
flat angles P-C4'-P energy: -58.883
tors. eta vs tors. theta energy: -86.891
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: 10, replica: 9
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -1026.642266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.642266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.554272 (E_RNA)
where:
Base-Base interactions energy: -697.077
where: short stacking energy: -296.707
Base-Backbone interact. energy: -2.111
local terms energy: -330.365651
where:
bonds (distance) C4'-P energy: -65.499
bonds (distance) P-C4' energy: -64.703
flat angles C4'-P-C4' energy: -67.925
flat angles P-C4'-P energy: -61.660
tors. eta vs tors. theta energy: -70.579
Dist. restrs. and SS energy: 2.912 (S_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: 301
Temperature: 0.900000
Total energy: -1756.603545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1756.603545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1758.146094 (E_RNA)
where:
Base-Base interactions energy: -1207.144
where: short stacking energy: -512.156
Base-Backbone interact. energy: -0.223
local terms energy: -550.779050
where:
bonds (distance) C4'-P energy: -107.493
bonds (distance) P-C4' energy: -100.999
flat angles C4'-P-C4' energy: -108.488
flat angles P-C4'-P energy: -71.231
tors. eta vs tors. theta energy: -162.569
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: 2, replica: 10
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -1736.760242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1736.760242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1737.708984 (E_RNA)
where:
Base-Base interactions energy: -1208.785
where: short stacking energy: -512.834
Base-Backbone interact. energy: -3.895
local terms energy: -525.029643
where:
bonds (distance) C4'-P energy: -95.272
bonds (distance) P-C4' energy: -78.586
flat angles C4'-P-C4' energy: -112.092
flat angles P-C4'-P energy: -73.208
tors. eta vs tors. theta energy: -165.872
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: 3, replica: 7
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -1611.107711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.107711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.277319 (E_RNA)
where:
Base-Base interactions energy: -1102.780
where: short stacking energy: -464.559
Base-Backbone interact. energy: -0.270
local terms energy: -509.227137
where:
bonds (distance) C4'-P energy: -96.256
bonds (distance) P-C4' energy: -83.999
flat angles C4'-P-C4' energy: -106.702
flat angles P-C4'-P energy: -72.064
tors. eta vs tors. theta energy: -150.206
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: 2
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -1504.434668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.434668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.972084 (E_RNA)
where:
Base-Base interactions energy: -1017.333
where: short stacking energy: -446.910
Base-Backbone interact. energy: -1.277
local terms energy: -486.362214
where:
bonds (distance) C4'-P energy: -92.251
bonds (distance) P-C4' energy: -92.118
flat angles C4'-P-C4' energy: -106.501
flat angles P-C4'-P energy: -65.431
tors. eta vs tors. theta energy: -130.061
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -1410.853530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1410.853530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1412.982031 (E_RNA)
where:
Base-Base interactions energy: -938.821
where: short stacking energy: -431.165
Base-Backbone interact. energy: -0.118
local terms energy: -474.043277
where:
bonds (distance) C4'-P energy: -100.635
bonds (distance) P-C4' energy: -82.800
flat angles C4'-P-C4' energy: -90.965
flat angles P-C4'-P energy: -69.612
tors. eta vs tors. theta energy: -130.031
Dist. restrs. and SS energy: 2.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -1350.534185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.534185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.265984 (E_RNA)
where:
Base-Base interactions energy: -882.313
where: short stacking energy: -400.056
Base-Backbone interact. energy: -0.863
local terms energy: -469.090284
where:
bonds (distance) C4'-P energy: -82.085
bonds (distance) P-C4' energy: -88.731
flat angles C4'-P-C4' energy: -100.139
flat angles P-C4'-P energy: -70.739
tors. eta vs tors. theta energy: -127.396
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: 7, replica: 6
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -1255.936392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.936392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.875974 (E_RNA)
where:
Base-Base interactions energy: -821.984
where: short stacking energy: -363.169
Base-Backbone interact. energy: -1.788
local terms energy: -435.103885
where:
bonds (distance) C4'-P energy: -91.251
bonds (distance) P-C4' energy: -82.831
flat angles C4'-P-C4' energy: -95.855
flat angles P-C4'-P energy: -59.998
tors. eta vs tors. theta energy: -105.169
Dist. restrs. and SS energy: 2.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -1178.252853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.252853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.367612 (E_RNA)
where:
Base-Base interactions energy: -778.948
where: short stacking energy: -323.430
Base-Backbone interact. energy: -3.649
local terms energy: -396.771016
where:
bonds (distance) C4'-P energy: -93.027
bonds (distance) P-C4' energy: -82.721
flat angles C4'-P-C4' energy: -87.759
flat angles P-C4'-P energy: -49.308
tors. eta vs tors. theta energy: -83.956
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: 9, replica: 8
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -1148.664154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.664154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.511089 (E_RNA)
where:
Base-Base interactions energy: -743.329
where: short stacking energy: -340.473
Base-Backbone interact. energy: -3.300
local terms energy: -402.882138
where:
bonds (distance) C4'-P energy: -85.515
bonds (distance) P-C4' energy: -87.210
flat angles C4'-P-C4' energy: -74.759
flat angles P-C4'-P energy: -55.056
tors. eta vs tors. theta energy: -100.342
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: 10, replica: 9
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -1018.889141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.889141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.074305 (E_RNA)
where:
Base-Base interactions energy: -676.980
where: short stacking energy: -295.355
Base-Backbone interact. energy: 0.863
local terms energy: -343.957610
where:
bonds (distance) C4'-P energy: -66.260
bonds (distance) P-C4' energy: -82.134
flat angles C4'-P-C4' energy: -79.020
flat angles P-C4'-P energy: -55.941
tors. eta vs tors. theta energy: -60.602
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: 1, replica: 1
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -1742.726774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1742.726774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1744.572713 (E_RNA)
where:
Base-Base interactions energy: -1201.821
where: short stacking energy: -502.061
Base-Backbone interact. energy: -0.758
local terms energy: -541.993156
where:
bonds (distance) C4'-P energy: -96.127
bonds (distance) P-C4' energy: -99.971
flat angles C4'-P-C4' energy: -113.214
flat angles P-C4'-P energy: -76.112
tors. eta vs tors. theta energy: -156.568
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: 2, replica: 10
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -1686.851742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.851742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1687.489294 (E_RNA)
where:
Base-Base interactions energy: -1174.086
where: short stacking energy: -499.368
Base-Backbone interact. energy: -1.279
local terms energy: -512.124286
where:
bonds (distance) C4'-P energy: -79.537
bonds (distance) P-C4' energy: -93.180
flat angles C4'-P-C4' energy: -112.003
flat angles P-C4'-P energy: -67.574
tors. eta vs tors. theta energy: -159.830
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: 7
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -1622.960192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.960192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.725404 (E_RNA)
where:
Base-Base interactions energy: -1111.220
where: short stacking energy: -474.122
Base-Backbone interact. energy: -2.338
local terms energy: -511.166954
where:
bonds (distance) C4'-P energy: -89.321
bonds (distance) P-C4' energy: -98.126
flat angles C4'-P-C4' energy: -107.797
flat angles P-C4'-P energy: -71.245
tors. eta vs tors. theta energy: -144.679
Dist. restrs. and SS energy: 1.765 (S_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: 302
Temperature: 1.050000
Total energy: -1558.853201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.853201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1560.155214 (E_RNA)
where:
Base-Base interactions energy: -1077.128
where: short stacking energy: -471.811
Base-Backbone interact. energy: -1.098
local terms energy: -481.928509
where:
bonds (distance) C4'-P energy: -85.388
bonds (distance) P-C4' energy: -88.632
flat angles C4'-P-C4' energy: -95.319
flat angles P-C4'-P energy: -68.653
tors. eta vs tors. theta energy: -143.936
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: 3
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -1400.526806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.526806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.452944 (E_RNA)
where:
Base-Base interactions energy: -937.443
where: short stacking energy: -418.083
Base-Backbone interact. energy: 1.996
local terms energy: -466.006027
where:
bonds (distance) C4'-P energy: -78.127
bonds (distance) P-C4' energy: -96.974
flat angles C4'-P-C4' energy: -98.745
flat angles P-C4'-P energy: -59.858
tors. eta vs tors. theta energy: -132.302
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: 6, replica: 5
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -1322.021294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.021294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.001731 (E_RNA)
where:
Base-Base interactions energy: -901.502
where: short stacking energy: -391.337
Base-Backbone interact. energy: -3.570
local terms energy: -417.930637
where:
bonds (distance) C4'-P energy: -78.135
bonds (distance) P-C4' energy: -79.405
flat angles C4'-P-C4' energy: -101.079
flat angles P-C4'-P energy: -55.579
tors. eta vs tors. theta energy: -103.731
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: 302
Temperature: 1.200000
Total energy: -1298.844150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.844150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.225456 (E_RNA)
where:
Base-Base interactions energy: -848.745
where: short stacking energy: -369.869
Base-Backbone interact. energy: 0.500
local terms energy: -451.980301
where:
bonds (distance) C4'-P energy: -83.016
bonds (distance) P-C4' energy: -84.564
flat angles C4'-P-C4' energy: -100.867
flat angles P-C4'-P energy: -66.159
tors. eta vs tors. theta energy: -117.374
Dist. restrs. and SS energy: 1.381 (S_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: 302
Temperature: 1.250000
Total energy: -1196.527616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.527616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.255632 (E_RNA)
where:
Base-Base interactions energy: -795.186
where: short stacking energy: -343.430
Base-Backbone interact. energy: -0.822
local terms energy: -402.248192
where:
bonds (distance) C4'-P energy: -74.027
bonds (distance) P-C4' energy: -71.586
flat angles C4'-P-C4' energy: -96.470
flat angles P-C4'-P energy: -58.712
tors. eta vs tors. theta energy: -101.453
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: 9, replica: 8
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -1085.111550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.111550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.075913 (E_RNA)
where:
Base-Base interactions energy: -721.731
where: short stacking energy: -271.767
Base-Backbone interact. energy: -2.650
local terms energy: -361.695432
where:
bonds (distance) C4'-P energy: -85.609
bonds (distance) P-C4' energy: -83.045
flat angles C4'-P-C4' energy: -90.230
flat angles P-C4'-P energy: -49.671
tors. eta vs tors. theta energy: -53.141
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: 10, replica: 9
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -1012.550224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.550224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.577156 (E_RNA)
where:
Base-Base interactions energy: -676.102
where: short stacking energy: -312.872
Base-Backbone interact. energy: -0.926
local terms energy: -343.549269
where:
bonds (distance) C4'-P energy: -84.380
bonds (distance) P-C4' energy: -65.127
flat angles C4'-P-C4' energy: -82.256
flat angles P-C4'-P energy: -49.651
tors. eta vs tors. theta energy: -62.136
Dist. restrs. and SS energy: 8.027 (S_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: 303
Temperature: 0.900000
Total energy: -1757.985301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1757.985301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1759.900991 (E_RNA)
where:
Base-Base interactions energy: -1215.454
where: short stacking energy: -517.375
Base-Backbone interact. energy: -2.108
local terms energy: -542.338728
where:
bonds (distance) C4'-P energy: -91.282
bonds (distance) P-C4' energy: -98.267
flat angles C4'-P-C4' energy: -119.350
flat angles P-C4'-P energy: -70.062
tors. eta vs tors. theta energy: -163.378
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: 2, replica: 10
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -1708.180006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1708.180006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1709.001077 (E_RNA)
where:
Base-Base interactions energy: -1180.542
where: short stacking energy: -488.327
Base-Backbone interact. energy: -6.911
local terms energy: -521.547660
where:
bonds (distance) C4'-P energy: -95.399
bonds (distance) P-C4' energy: -83.456
flat angles C4'-P-C4' energy: -100.768
flat angles P-C4'-P energy: -83.600
tors. eta vs tors. theta energy: -158.324
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: 3, replica: 7
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -1648.473881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1648.473881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.592543 (E_RNA)
where:
Base-Base interactions energy: -1135.806
where: short stacking energy: -474.696
Base-Backbone interact. energy: 2.317
local terms energy: -516.103840
where:
bonds (distance) C4'-P energy: -90.939
bonds (distance) P-C4' energy: -90.133
flat angles C4'-P-C4' energy: -115.471
flat angles P-C4'-P energy: -73.682
tors. eta vs tors. theta energy: -145.878
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: 4, replica: 2
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -1530.500848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1530.500848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.616268 (E_RNA)
where:
Base-Base interactions energy: -1059.523
where: short stacking energy: -441.394
Base-Backbone interact. energy: 1.172
local terms energy: -473.264651
where:
bonds (distance) C4'-P energy: -85.142
bonds (distance) P-C4' energy: -91.902
flat angles C4'-P-C4' energy: -104.504
flat angles P-C4'-P energy: -59.588
tors. eta vs tors. theta energy: -132.129
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: 3
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -1389.709187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.709187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.969944 (E_RNA)
where:
Base-Base interactions energy: -926.944
where: short stacking energy: -417.712
Base-Backbone interact. energy: -2.936
local terms energy: -461.090016
where:
bonds (distance) C4'-P energy: -77.465
bonds (distance) P-C4' energy: -96.978
flat angles C4'-P-C4' energy: -95.398
flat angles P-C4'-P energy: -72.515
tors. eta vs tors. theta energy: -118.734
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: 6, replica: 5
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -1328.674862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.674862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.786592 (E_RNA)
where:
Base-Base interactions energy: -880.437
where: short stacking energy: -385.490
Base-Backbone interact. energy: 1.044
local terms energy: -450.394089
where:
bonds (distance) C4'-P energy: -85.767
bonds (distance) P-C4' energy: -92.011
flat angles C4'-P-C4' energy: -101.779
flat angles P-C4'-P energy: -58.883
tors. eta vs tors. theta energy: -111.954
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: 7, replica: 6
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -1264.284566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.284566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.123117 (E_RNA)
where:
Base-Base interactions energy: -882.833
where: short stacking energy: -380.146
Base-Backbone interact. energy: 0.145
local terms energy: -383.435919
where:
bonds (distance) C4'-P energy: -73.332
bonds (distance) P-C4' energy: -60.865
flat angles C4'-P-C4' energy: -92.648
flat angles P-C4'-P energy: -57.317
tors. eta vs tors. theta energy: -99.274
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: 8, replica: 4
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -1179.931484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.931484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.142448 (E_RNA)
where:
Base-Base interactions energy: -796.657
where: short stacking energy: -354.464
Base-Backbone interact. energy: -2.767
local terms energy: -381.718125
where:
bonds (distance) C4'-P energy: -72.359
bonds (distance) P-C4' energy: -76.704
flat angles C4'-P-C4' energy: -91.355
flat angles P-C4'-P energy: -51.135
tors. eta vs tors. theta energy: -90.164
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: 9, replica: 8
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -1117.828502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.828502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.741557 (E_RNA)
where:
Base-Base interactions energy: -752.177
where: short stacking energy: -313.540
Base-Backbone interact. energy: -0.494
local terms energy: -366.069958
where:
bonds (distance) C4'-P energy: -70.272
bonds (distance) P-C4' energy: -82.848
flat angles C4'-P-C4' energy: -81.171
flat angles P-C4'-P energy: -63.202
tors. eta vs tors. theta energy: -68.577
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: 10, replica: 9
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -995.849420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.849420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.073077 (E_RNA)
where:
Base-Base interactions energy: -665.406
where: short stacking energy: -273.664
Base-Backbone interact. energy: -1.159
local terms energy: -330.507607
where:
bonds (distance) C4'-P energy: -73.079
bonds (distance) P-C4' energy: -82.855
flat angles C4'-P-C4' energy: -77.851
flat angles P-C4'-P energy: -38.703
tors. eta vs tors. theta energy: -58.020
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: 10
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -1758.987699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1758.987699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1759.514954 (E_RNA)
where:
Base-Base interactions energy: -1231.620
where: short stacking energy: -509.163
Base-Backbone interact. energy: -4.711
local terms energy: -523.183162
where:
bonds (distance) C4'-P energy: -100.660
bonds (distance) P-C4' energy: -89.173
flat angles C4'-P-C4' energy: -109.024
flat angles P-C4'-P energy: -64.513
tors. eta vs tors. theta energy: -159.815
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: 2, replica: 1
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -1720.707853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1720.707853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1722.033471 (E_RNA)
where:
Base-Base interactions energy: -1201.757
where: short stacking energy: -525.340
Base-Backbone interact. energy: -1.479
local terms energy: -518.797356
where:
bonds (distance) C4'-P energy: -89.129
bonds (distance) P-C4' energy: -91.727
flat angles C4'-P-C4' energy: -111.911
flat angles P-C4'-P energy: -69.544
tors. eta vs tors. theta energy: -156.486
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: 3, replica: 7
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -1649.717417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.717417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1650.937629 (E_RNA)
where:
Base-Base interactions energy: -1132.945
where: short stacking energy: -504.426
Base-Backbone interact. energy: -0.526
local terms energy: -517.466277
where:
bonds (distance) C4'-P energy: -87.225
bonds (distance) P-C4' energy: -91.391
flat angles C4'-P-C4' energy: -104.732
flat angles P-C4'-P energy: -82.596
tors. eta vs tors. theta energy: -151.523
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: 2
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -1501.792512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1501.792512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.025114 (E_RNA)
where:
Base-Base interactions energy: -1038.200
where: short stacking energy: -434.888
Base-Backbone interact. energy: -1.698
local terms energy: -463.127067
where:
bonds (distance) C4'-P energy: -89.313
bonds (distance) P-C4' energy: -85.244
flat angles C4'-P-C4' energy: -90.951
flat angles P-C4'-P energy: -69.503
tors. eta vs tors. theta energy: -128.117
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: 5, replica: 3
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -1397.570951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.570951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.257286 (E_RNA)
where:
Base-Base interactions energy: -951.407
where: short stacking energy: -385.066
Base-Backbone interact. energy: -1.455
local terms energy: -445.395258
where:
bonds (distance) C4'-P energy: -82.732
bonds (distance) P-C4' energy: -81.502
flat angles C4'-P-C4' energy: -94.842
flat angles P-C4'-P energy: -63.180
tors. eta vs tors. theta energy: -123.139
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: 6, replica: 5
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -1300.344775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.344775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.551059 (E_RNA)
where:
Base-Base interactions energy: -883.206
where: short stacking energy: -380.730
Base-Backbone interact. energy: -0.501
local terms energy: -416.843519
where:
bonds (distance) C4'-P energy: -83.743
bonds (distance) P-C4' energy: -78.097
flat angles C4'-P-C4' energy: -95.394
flat angles P-C4'-P energy: -52.618
tors. eta vs tors. theta energy: -106.992
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -1269.249483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.249483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.586906 (E_RNA)
where:
Base-Base interactions energy: -845.648
where: short stacking energy: -363.723
Base-Backbone interact. energy: -1.328
local terms energy: -424.610918
where:
bonds (distance) C4'-P energy: -80.669
bonds (distance) P-C4' energy: -86.950
flat angles C4'-P-C4' energy: -94.294
flat angles P-C4'-P energy: -66.209
tors. eta vs tors. theta energy: -96.489
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: 4
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -1198.393238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.393238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.700991 (E_RNA)
where:
Base-Base interactions energy: -780.749
where: short stacking energy: -323.810
Base-Backbone interact. energy: -1.122
local terms energy: -417.830423
where:
bonds (distance) C4'-P energy: -79.228
bonds (distance) P-C4' energy: -77.034
flat angles C4'-P-C4' energy: -96.505
flat angles P-C4'-P energy: -59.344
tors. eta vs tors. theta energy: -105.718
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: 9, replica: 8
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -1078.485817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.485817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.129919 (E_RNA)
where:
Base-Base interactions energy: -726.323
where: short stacking energy: -299.523
Base-Backbone interact. energy: 1.051
local terms energy: -353.858366
where:
bonds (distance) C4'-P energy: -81.128
bonds (distance) P-C4' energy: -61.923
flat angles C4'-P-C4' energy: -83.337
flat angles P-C4'-P energy: -48.035
tors. eta vs tors. theta energy: -79.435
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: 10, replica: 9
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -1055.572094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.572094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.632272 (E_RNA)
where:
Base-Base interactions energy: -662.627
where: short stacking energy: -289.639
Base-Backbone interact. energy: -1.800
local terms energy: -393.205349
where:
bonds (distance) C4'-P energy: -86.361
bonds (distance) P-C4' energy: -82.553
flat angles C4'-P-C4' energy: -94.262
flat angles P-C4'-P energy: -58.517
tors. eta vs tors. theta energy: -71.512
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: 10
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -1751.275684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1751.275684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1752.285793 (E_RNA)
where:
Base-Base interactions energy: -1215.947
where: short stacking energy: -524.864
Base-Backbone interact. energy: 1.428
local terms energy: -537.767245
where:
bonds (distance) C4'-P energy: -92.032
bonds (distance) P-C4' energy: -90.770
flat angles C4'-P-C4' energy: -118.294
flat angles P-C4'-P energy: -73.136
tors. eta vs tors. theta energy: -163.535
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: 2, replica: 1
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -1712.312211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.312211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1713.633546 (E_RNA)
where:
Base-Base interactions energy: -1168.610
where: short stacking energy: -482.501
Base-Backbone interact. energy: 0.070
local terms energy: -545.093283
where:
bonds (distance) C4'-P energy: -91.638
bonds (distance) P-C4' energy: -106.234
flat angles C4'-P-C4' energy: -121.369
flat angles P-C4'-P energy: -72.519
tors. eta vs tors. theta energy: -153.332
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: 3, replica: 7
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -1610.566057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.566057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.262524 (E_RNA)
where:
Base-Base interactions energy: -1141.183
where: short stacking energy: -491.765
Base-Backbone interact. energy: -0.118
local terms energy: -469.961732
where:
bonds (distance) C4'-P energy: -89.867
bonds (distance) P-C4' energy: -73.407
flat angles C4'-P-C4' energy: -96.083
flat angles P-C4'-P energy: -59.429
tors. eta vs tors. theta energy: -151.176
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: 2
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -1505.024680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1505.024680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1506.119109 (E_RNA)
where:
Base-Base interactions energy: -1047.370
where: short stacking energy: -459.045
Base-Backbone interact. energy: -2.219
local terms energy: -456.529718
where:
bonds (distance) C4'-P energy: -87.558
bonds (distance) P-C4' energy: -81.610
flat angles C4'-P-C4' energy: -96.056
flat angles P-C4'-P energy: -50.800
tors. eta vs tors. theta energy: -140.506
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: 5, replica: 3
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -1404.632710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1404.632710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1405.986467 (E_RNA)
where:
Base-Base interactions energy: -944.748
where: short stacking energy: -428.626
Base-Backbone interact. energy: -4.126
local terms energy: -457.112872
where:
bonds (distance) C4'-P energy: -74.871
bonds (distance) P-C4' energy: -96.319
flat angles C4'-P-C4' energy: -94.348
flat angles P-C4'-P energy: -62.243
tors. eta vs tors. theta energy: -129.331
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: 6, replica: 5
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -1326.440135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.440135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.745026 (E_RNA)
where:
Base-Base interactions energy: -883.099
where: short stacking energy: -401.271
Base-Backbone interact. energy: -0.812
local terms energy: -443.833883
where:
bonds (distance) C4'-P energy: -76.318
bonds (distance) P-C4' energy: -98.733
flat angles C4'-P-C4' energy: -95.747
flat angles P-C4'-P energy: -57.487
tors. eta vs tors. theta energy: -115.549
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -1237.887835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.887835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.048083 (E_RNA)
where:
Base-Base interactions energy: -825.848
where: short stacking energy: -356.656
Base-Backbone interact. energy: 0.410
local terms energy: -413.610071
where:
bonds (distance) C4'-P energy: -77.238
bonds (distance) P-C4' energy: -80.822
flat angles C4'-P-C4' energy: -91.820
flat angles P-C4'-P energy: -55.829
tors. eta vs tors. theta energy: -107.901
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: 4
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -1222.175814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.175814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.043891 (E_RNA)
where:
Base-Base interactions energy: -832.012
where: short stacking energy: -339.068
Base-Backbone interact. energy: -1.939
local terms energy: -389.093146
where:
bonds (distance) C4'-P energy: -66.911
bonds (distance) P-C4' energy: -83.704
flat angles C4'-P-C4' energy: -91.733
flat angles P-C4'-P energy: -58.440
tors. eta vs tors. theta energy: -88.306
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: 9, replica: 8
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -1071.038850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.038850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.176382 (E_RNA)
where:
Base-Base interactions energy: -718.128
where: short stacking energy: -289.384
Base-Backbone interact. energy: 4.757
local terms energy: -358.805258
where:
bonds (distance) C4'-P energy: -74.274
bonds (distance) P-C4' energy: -84.530
flat angles C4'-P-C4' energy: -79.815
flat angles P-C4'-P energy: -42.793
tors. eta vs tors. theta energy: -77.393
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: 10, replica: 9
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -1036.144164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.144164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.724629 (E_RNA)
where:
Base-Base interactions energy: -690.910
where: short stacking energy: -313.934
Base-Backbone interact. energy: 1.044
local terms energy: -346.858059
where:
bonds (distance) C4'-P energy: -78.654
bonds (distance) P-C4' energy: -71.178
flat angles C4'-P-C4' energy: -79.265
flat angles P-C4'-P energy: -49.325
tors. eta vs tors. theta energy: -68.436
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: 10
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -1779.726533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1779.726533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1781.573186 (E_RNA)
where:
Base-Base interactions energy: -1246.049
where: short stacking energy: -511.340
Base-Backbone interact. energy: -4.102
local terms energy: -531.422296
where:
bonds (distance) C4'-P energy: -86.306
bonds (distance) P-C4' energy: -96.132
flat angles C4'-P-C4' energy: -112.841
flat angles P-C4'-P energy: -71.288
tors. eta vs tors. theta energy: -164.856
Dist. restrs. and SS energy: 1.847 (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: 1
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -1706.819906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.819906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.827927 (E_RNA)
where:
Base-Base interactions energy: -1164.399
where: short stacking energy: -493.377
Base-Backbone interact. energy: -0.660
local terms energy: -542.768786
where:
bonds (distance) C4'-P energy: -102.549
bonds (distance) P-C4' energy: -96.874
flat angles C4'-P-C4' energy: -112.278
flat angles P-C4'-P energy: -79.786
tors. eta vs tors. theta energy: -151.280
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -1615.787532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.787532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.960382 (E_RNA)
where:
Base-Base interactions energy: -1122.107
where: short stacking energy: -480.063
Base-Backbone interact. energy: 0.041
local terms energy: -494.894247
where:
bonds (distance) C4'-P energy: -67.522
bonds (distance) P-C4' energy: -101.183
flat angles C4'-P-C4' energy: -101.337
flat angles P-C4'-P energy: -80.189
tors. eta vs tors. theta energy: -144.663
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: 4, replica: 2
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -1484.377992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1484.377992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1487.127847 (E_RNA)
where:
Base-Base interactions energy: -988.288
where: short stacking energy: -426.608
Base-Backbone interact. energy: -2.331
local terms energy: -496.508482
where:
bonds (distance) C4'-P energy: -101.669
bonds (distance) P-C4' energy: -85.660
flat angles C4'-P-C4' energy: -108.817
flat angles P-C4'-P energy: -71.962
tors. eta vs tors. theta energy: -128.401
Dist. restrs. and SS energy: 2.750 (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: 3
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -1343.611215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.611215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.572149 (E_RNA)
where:
Base-Base interactions energy: -925.519
where: short stacking energy: -409.603
Base-Backbone interact. energy: -1.123
local terms energy: -417.929705
where:
bonds (distance) C4'-P energy: -68.692
bonds (distance) P-C4' energy: -80.577
flat angles C4'-P-C4' energy: -96.858
flat angles P-C4'-P energy: -54.093
tors. eta vs tors. theta energy: -117.709
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -1336.149325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.149325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.590606 (E_RNA)
where:
Base-Base interactions energy: -923.196
where: short stacking energy: -390.412
Base-Backbone interact. energy: 1.270
local terms energy: -415.664685
where:
bonds (distance) C4'-P energy: -84.150
bonds (distance) P-C4' energy: -79.900
flat angles C4'-P-C4' energy: -101.220
flat angles P-C4'-P energy: -42.371
tors. eta vs tors. theta energy: -108.024
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: 7, replica: 4
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -1244.638880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.638880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.552293 (E_RNA)
where:
Base-Base interactions energy: -843.669
where: short stacking energy: -353.103
Base-Backbone interact. energy: -2.981
local terms energy: -398.901623
where:
bonds (distance) C4'-P energy: -75.349
bonds (distance) P-C4' energy: -77.905
flat angles C4'-P-C4' energy: -99.077
flat angles P-C4'-P energy: -51.507
tors. eta vs tors. theta energy: -95.063
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: 8, replica: 6
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -1232.445188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.445188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.872179 (E_RNA)
where:
Base-Base interactions energy: -815.720
where: short stacking energy: -348.384
Base-Backbone interact. energy: -2.124
local terms energy: -416.028277
where:
bonds (distance) C4'-P energy: -81.459
bonds (distance) P-C4' energy: -91.902
flat angles C4'-P-C4' energy: -85.146
flat angles P-C4'-P energy: -58.237
tors. eta vs tors. theta energy: -99.284
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: 9, replica: 8
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -1108.960129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.960129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.113646 (E_RNA)
where:
Base-Base interactions energy: -727.044
where: short stacking energy: -336.864
Base-Backbone interact. energy: -0.600
local terms energy: -383.469776
where:
bonds (distance) C4'-P energy: -74.048
bonds (distance) P-C4' energy: -79.269
flat angles C4'-P-C4' energy: -84.534
flat angles P-C4'-P energy: -58.275
tors. eta vs tors. theta energy: -87.344
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: 10, replica: 9
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -1004.663838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.663838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.842112 (E_RNA)
where:
Base-Base interactions energy: -656.837
where: short stacking energy: -280.917
Base-Backbone interact. energy: 0.126
local terms energy: -353.130613
where:
bonds (distance) C4'-P energy: -71.660
bonds (distance) P-C4' energy: -71.291
flat angles C4'-P-C4' energy: -86.875
flat angles P-C4'-P energy: -54.329
tors. eta vs tors. theta energy: -68.975
Dist. restrs. and SS energy: 5.178 (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: 10
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -1762.127086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1762.127086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1762.855287 (E_RNA)
where:
Base-Base interactions energy: -1222.673
where: short stacking energy: -525.442
Base-Backbone interact. energy: -3.451
local terms energy: -536.731262
where:
bonds (distance) C4'-P energy: -89.485
bonds (distance) P-C4' energy: -97.465
flat angles C4'-P-C4' energy: -116.089
flat angles P-C4'-P energy: -69.328
tors. eta vs tors. theta energy: -164.364
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -1727.808774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1727.808774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1728.283523 (E_RNA)
where:
Base-Base interactions energy: -1174.291
where: short stacking energy: -509.593
Base-Backbone interact. energy: -0.955
local terms energy: -553.037340
where:
bonds (distance) C4'-P energy: -101.628
bonds (distance) P-C4' energy: -103.819
flat angles C4'-P-C4' energy: -110.632
flat angles P-C4'-P energy: -74.824
tors. eta vs tors. theta energy: -162.133
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: 3, replica: 7
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -1604.739826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.739826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.921447 (E_RNA)
where:
Base-Base interactions energy: -1099.388
where: short stacking energy: -479.753
Base-Backbone interact. energy: 1.104
local terms energy: -507.638049
where:
bonds (distance) C4'-P energy: -99.229
bonds (distance) P-C4' energy: -85.046
flat angles C4'-P-C4' energy: -99.974
flat angles P-C4'-P energy: -75.470
tors. eta vs tors. theta energy: -147.920
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: 4, replica: 2
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -1476.682024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1476.682024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.024092 (E_RNA)
where:
Base-Base interactions energy: -986.138
where: short stacking energy: -418.209
Base-Backbone interact. energy: -1.373
local terms energy: -490.512690
where:
bonds (distance) C4'-P energy: -102.699
bonds (distance) P-C4' energy: -87.295
flat angles C4'-P-C4' energy: -110.002
flat angles P-C4'-P energy: -58.087
tors. eta vs tors. theta energy: -132.429
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: 5, replica: 3
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -1348.258748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.258748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.161695 (E_RNA)
where:
Base-Base interactions energy: -888.753
where: short stacking energy: -401.003
Base-Backbone interact. energy: -2.251
local terms energy: -458.158179
where:
bonds (distance) C4'-P energy: -87.306
bonds (distance) P-C4' energy: -89.228
flat angles C4'-P-C4' energy: -101.263
flat angles P-C4'-P energy: -62.357
tors. eta vs tors. theta energy: -118.004
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: 6, replica: 5
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -1264.821463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.821463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.240292 (E_RNA)
where:
Base-Base interactions energy: -837.617
where: short stacking energy: -354.698
Base-Backbone interact. energy: -2.252
local terms energy: -426.370727
where:
bonds (distance) C4'-P energy: -69.687
bonds (distance) P-C4' energy: -80.173
flat angles C4'-P-C4' energy: -112.671
flat angles P-C4'-P energy: -62.665
tors. eta vs tors. theta energy: -101.175
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: 7, replica: 4
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -1225.379249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.379249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.365249 (E_RNA)
where:
Base-Base interactions energy: -824.945
where: short stacking energy: -345.700
Base-Backbone interact. energy: 1.851
local terms energy: -403.271520
where:
bonds (distance) C4'-P energy: -69.289
bonds (distance) P-C4' energy: -92.123
flat angles C4'-P-C4' energy: -90.768
flat angles P-C4'-P energy: -50.885
tors. eta vs tors. theta energy: -100.208
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: 8, replica: 6
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -1230.561213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.561213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.612132 (E_RNA)
where:
Base-Base interactions energy: -804.307
where: short stacking energy: -357.214
Base-Backbone interact. energy: -0.467
local terms energy: -426.837810
where:
bonds (distance) C4'-P energy: -81.179
bonds (distance) P-C4' energy: -85.960
flat angles C4'-P-C4' energy: -99.755
flat angles P-C4'-P energy: -59.063
tors. eta vs tors. theta energy: -100.880
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: 9, replica: 8
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -1114.787079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.787079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.947305 (E_RNA)
where:
Base-Base interactions energy: -744.751
where: short stacking energy: -327.062
Base-Backbone interact. energy: -0.269
local terms energy: -370.927501
where:
bonds (distance) C4'-P energy: -84.735
bonds (distance) P-C4' energy: -62.592
flat angles C4'-P-C4' energy: -79.416
flat angles P-C4'-P energy: -61.193
tors. eta vs tors. theta energy: -82.991
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: 10, replica: 9
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -1019.992810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.992810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.993010 (E_RNA)
where:
Base-Base interactions energy: -664.190
where: short stacking energy: -284.240
Base-Backbone interact. energy: 5.502
local terms energy: -363.304830
where:
bonds (distance) C4'-P energy: -79.519
bonds (distance) P-C4' energy: -98.266
flat angles C4'-P-C4' energy: -66.517
flat angles P-C4'-P energy: -49.752
tors. eta vs tors. theta energy: -69.251
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: 1, replica: 10
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1764.415057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1764.415057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1765.145763 (E_RNA)
where:
Base-Base interactions energy: -1225.524
where: short stacking energy: -506.370
Base-Backbone interact. energy: -0.113
local terms energy: -539.509226
where:
bonds (distance) C4'-P energy: -94.284
bonds (distance) P-C4' energy: -99.399
flat angles C4'-P-C4' energy: -111.392
flat angles P-C4'-P energy: -76.605
tors. eta vs tors. theta energy: -157.829
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -1726.869718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1726.869718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1727.960021 (E_RNA)
where:
Base-Base interactions energy: -1183.057
where: short stacking energy: -523.906
Base-Backbone interact. energy: -1.983
local terms energy: -542.919754
where:
bonds (distance) C4'-P energy: -101.097
bonds (distance) P-C4' energy: -90.493
flat angles C4'-P-C4' energy: -106.168
flat angles P-C4'-P energy: -79.735
tors. eta vs tors. theta energy: -165.427
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -1627.472895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.472895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.559823 (E_RNA)
where:
Base-Base interactions energy: -1101.234
where: short stacking energy: -471.365
Base-Backbone interact. energy: -1.839
local terms energy: -526.486637
where:
bonds (distance) C4'-P energy: -96.321
bonds (distance) P-C4' energy: -97.806
flat angles C4'-P-C4' energy: -100.276
flat angles P-C4'-P energy: -72.360
tors. eta vs tors. theta energy: -159.722
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -1460.627881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1460.627881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1461.962365 (E_RNA)
where:
Base-Base interactions energy: -997.076
where: short stacking energy: -423.384
Base-Backbone interact. energy: -2.640
local terms energy: -462.246425
where:
bonds (distance) C4'-P energy: -80.660
bonds (distance) P-C4' energy: -78.335
flat angles C4'-P-C4' energy: -107.998
flat angles P-C4'-P energy: -65.357
tors. eta vs tors. theta energy: -129.897
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: 5, replica: 5
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -1357.267906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.267906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.664318 (E_RNA)
where:
Base-Base interactions energy: -887.399
where: short stacking energy: -365.048
Base-Backbone interact. energy: -1.222
local terms energy: -470.043481
where:
bonds (distance) C4'-P energy: -87.681
bonds (distance) P-C4' energy: -99.248
flat angles C4'-P-C4' energy: -103.074
flat angles P-C4'-P energy: -66.277
tors. eta vs tors. theta energy: -113.764
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: 6, replica: 3
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -1305.073221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.073221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.374742 (E_RNA)
where:
Base-Base interactions energy: -866.792
where: short stacking energy: -362.710
Base-Backbone interact. energy: -1.223
local terms energy: -438.359235
where:
bonds (distance) C4'-P energy: -79.204
bonds (distance) P-C4' energy: -96.636
flat angles C4'-P-C4' energy: -91.084
flat angles P-C4'-P energy: -71.327
tors. eta vs tors. theta energy: -100.108
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: 7, replica: 6
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -1275.790193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.790193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.795699 (E_RNA)
where:
Base-Base interactions energy: -840.269
where: short stacking energy: -364.380
Base-Backbone interact. energy: 1.906
local terms energy: -439.432855
where:
bonds (distance) C4'-P energy: -83.725
bonds (distance) P-C4' energy: -84.170
flat angles C4'-P-C4' energy: -110.016
flat angles P-C4'-P energy: -61.883
tors. eta vs tors. theta energy: -99.638
Dist. restrs. and SS energy: 2.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -1190.432887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.432887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.078892 (E_RNA)
where:
Base-Base interactions energy: -792.177
where: short stacking energy: -332.387
Base-Backbone interact. energy: -3.062
local terms energy: -397.839096
where:
bonds (distance) C4'-P energy: -67.600
bonds (distance) P-C4' energy: -95.211
flat angles C4'-P-C4' energy: -89.430
flat angles P-C4'-P energy: -53.977
tors. eta vs tors. theta energy: -91.622
Dist. restrs. and SS energy: 2.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -1093.199455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.199455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.453773 (E_RNA)
where:
Base-Base interactions energy: -719.422
where: short stacking energy: -335.888
Base-Backbone interact. energy: 7.214
local terms energy: -382.245668
where:
bonds (distance) C4'-P energy: -66.577
bonds (distance) P-C4' energy: -80.396
flat angles C4'-P-C4' energy: -87.399
flat angles P-C4'-P energy: -62.846
tors. eta vs tors. theta energy: -85.028
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: 10, replica: 9
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -1012.670694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.670694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.498245 (E_RNA)
where:
Base-Base interactions energy: -677.097
where: short stacking energy: -290.171
Base-Backbone interact. energy: 2.118
local terms energy: -340.519470
where:
bonds (distance) C4'-P energy: -66.426
bonds (distance) P-C4' energy: -76.192
flat angles C4'-P-C4' energy: -82.260
flat angles P-C4'-P energy: -50.166
tors. eta vs tors. theta energy: -65.475
Dist. restrs. and SS energy: 2.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -1778.939453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1778.939453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1779.937577 (E_RNA)
where:
Base-Base interactions energy: -1234.553
where: short stacking energy: -523.158
Base-Backbone interact. energy: -3.081
local terms energy: -542.302898
where:
bonds (distance) C4'-P energy: -102.684
bonds (distance) P-C4' energy: -91.269
flat angles C4'-P-C4' energy: -113.179
flat angles P-C4'-P energy: -73.339
tors. eta vs tors. theta energy: -161.832
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: 1
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -1690.840575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.840575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.684293 (E_RNA)
where:
Base-Base interactions energy: -1155.705
where: short stacking energy: -490.539
Base-Backbone interact. energy: 0.781
local terms energy: -536.760589
where:
bonds (distance) C4'-P energy: -95.366
bonds (distance) P-C4' energy: -93.820
flat angles C4'-P-C4' energy: -107.568
flat angles P-C4'-P energy: -76.062
tors. eta vs tors. theta energy: -163.945
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: 3, replica: 7
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -1597.743792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.743792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.340797 (E_RNA)
where:
Base-Base interactions energy: -1084.031
where: short stacking energy: -469.935
Base-Backbone interact. energy: -1.103
local terms energy: -513.207090
where:
bonds (distance) C4'-P energy: -88.030
bonds (distance) P-C4' energy: -96.709
flat angles C4'-P-C4' energy: -106.687
flat angles P-C4'-P energy: -65.417
tors. eta vs tors. theta energy: -156.365
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: 2
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -1501.732061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1501.732061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1503.664530 (E_RNA)
where:
Base-Base interactions energy: -1018.987
where: short stacking energy: -447.057
Base-Backbone interact. energy: -1.447
local terms energy: -483.230150
where:
bonds (distance) C4'-P energy: -97.130
bonds (distance) P-C4' energy: -82.849
flat angles C4'-P-C4' energy: -96.986
flat angles P-C4'-P energy: -69.875
tors. eta vs tors. theta energy: -136.390
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -1354.195459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.195459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.238667 (E_RNA)
where:
Base-Base interactions energy: -897.375
where: short stacking energy: -391.504
Base-Backbone interact. energy: 2.533
local terms energy: -460.396465
where:
bonds (distance) C4'-P energy: -87.787
bonds (distance) P-C4' energy: -83.708
flat angles C4'-P-C4' energy: -107.091
flat angles P-C4'-P energy: -67.241
tors. eta vs tors. theta energy: -114.569
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: 6, replica: 3
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -1307.459784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.459784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.372548 (E_RNA)
where:
Base-Base interactions energy: -869.840
where: short stacking energy: -374.482
Base-Backbone interact. energy: -0.781
local terms energy: -437.751413
where:
bonds (distance) C4'-P energy: -92.813
bonds (distance) P-C4' energy: -78.873
flat angles C4'-P-C4' energy: -96.169
flat angles P-C4'-P energy: -55.471
tors. eta vs tors. theta energy: -114.425
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: 7, replica: 6
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -1321.901883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.901883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.150537 (E_RNA)
where:
Base-Base interactions energy: -906.224
where: short stacking energy: -401.703
Base-Backbone interact. energy: -1.455
local terms energy: -415.471357
where:
bonds (distance) C4'-P energy: -81.687
bonds (distance) P-C4' energy: -80.865
flat angles C4'-P-C4' energy: -90.980
flat angles P-C4'-P energy: -57.671
tors. eta vs tors. theta energy: -104.270
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: 8, replica: 4
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -1193.207670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.207670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.771295 (E_RNA)
where:
Base-Base interactions energy: -808.072
where: short stacking energy: -335.646
Base-Backbone interact. energy: -2.575
local terms energy: -385.124296
where:
bonds (distance) C4'-P energy: -71.900
bonds (distance) P-C4' energy: -86.385
flat angles C4'-P-C4' energy: -82.796
flat angles P-C4'-P energy: -61.143
tors. eta vs tors. theta energy: -82.900
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: 8
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -1078.008353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.008353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.550268 (E_RNA)
where:
Base-Base interactions energy: -707.500
where: short stacking energy: -311.677
Base-Backbone interact. energy: -1.536
local terms energy: -371.514682
where:
bonds (distance) C4'-P energy: -72.384
bonds (distance) P-C4' energy: -65.706
flat angles C4'-P-C4' energy: -100.090
flat angles P-C4'-P energy: -64.341
tors. eta vs tors. theta energy: -68.994
Dist. restrs. and SS energy: 2.542 (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: 9
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -988.196614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.196614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.811022 (E_RNA)
where:
Base-Base interactions energy: -630.033
where: short stacking energy: -248.720
Base-Backbone interact. energy: -1.561
local terms energy: -358.216650
where:
bonds (distance) C4'-P energy: -78.029
bonds (distance) P-C4' energy: -93.627
flat angles C4'-P-C4' energy: -67.024
flat angles P-C4'-P energy: -51.280
tors. eta vs tors. theta energy: -68.257
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: 1, replica: 10
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1791.440135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1791.440135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1792.267476 (E_RNA)
where:
Base-Base interactions energy: -1258.434
where: short stacking energy: -513.066
Base-Backbone interact. energy: -2.474
local terms energy: -531.359297
where:
bonds (distance) C4'-P energy: -94.884
bonds (distance) P-C4' energy: -92.333
flat angles C4'-P-C4' energy: -102.969
flat angles P-C4'-P energy: -72.672
tors. eta vs tors. theta energy: -168.502
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -1705.951138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.951138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.666395 (E_RNA)
where:
Base-Base interactions energy: -1168.257
where: short stacking energy: -518.994
Base-Backbone interact. energy: 2.410
local terms energy: -541.819986
where:
bonds (distance) C4'-P energy: -98.301
bonds (distance) P-C4' energy: -100.993
flat angles C4'-P-C4' energy: -112.979
flat angles P-C4'-P energy: -72.324
tors. eta vs tors. theta energy: -157.223
Dist. restrs. and SS energy: 1.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -1627.956263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.956263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.098233 (E_RNA)
where:
Base-Base interactions energy: -1139.117
where: short stacking energy: -492.936
Base-Backbone interact. energy: -1.218
local terms energy: -488.763696
where:
bonds (distance) C4'-P energy: -75.538
bonds (distance) P-C4' energy: -87.187
flat angles C4'-P-C4' energy: -106.810
flat angles P-C4'-P energy: -67.002
tors. eta vs tors. theta energy: -152.227
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: 4, replica: 2
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -1527.694595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.694595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.371218 (E_RNA)
where:
Base-Base interactions energy: -1050.419
where: short stacking energy: -440.610
Base-Backbone interact. energy: -1.757
local terms energy: -476.194755
where:
bonds (distance) C4'-P energy: -88.660
bonds (distance) P-C4' energy: -81.064
flat angles C4'-P-C4' energy: -107.567
flat angles P-C4'-P energy: -62.060
tors. eta vs tors. theta energy: -136.843
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: 5, replica: 5
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -1346.706461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.706461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.021812 (E_RNA)
where:
Base-Base interactions energy: -901.893
where: short stacking energy: -393.157
Base-Backbone interact. energy: -1.796
local terms energy: -444.332765
where:
bonds (distance) C4'-P energy: -85.092
bonds (distance) P-C4' energy: -76.016
flat angles C4'-P-C4' energy: -104.556
flat angles P-C4'-P energy: -70.815
tors. eta vs tors. theta energy: -107.854
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: 310
Temperature: 1.150000
Total energy: -1282.023111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.023111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.658814 (E_RNA)
where:
Base-Base interactions energy: -870.619
where: short stacking energy: -371.269
Base-Backbone interact. energy: 0.509
local terms energy: -413.548988
where:
bonds (distance) C4'-P energy: -84.250
bonds (distance) P-C4' energy: -80.706
flat angles C4'-P-C4' energy: -79.858
flat angles P-C4'-P energy: -59.159
tors. eta vs tors. theta energy: -109.576
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: 7, replica: 6
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -1256.483805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.483805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.714263 (E_RNA)
where:
Base-Base interactions energy: -851.396
where: short stacking energy: -383.301
Base-Backbone interact. energy: 0.728
local terms energy: -407.046495
where:
bonds (distance) C4'-P energy: -65.979
bonds (distance) P-C4' energy: -85.397
flat angles C4'-P-C4' energy: -97.125
flat angles P-C4'-P energy: -49.523
tors. eta vs tors. theta energy: -109.023
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: 8, replica: 4
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -1196.604905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.604905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.754645 (E_RNA)
where:
Base-Base interactions energy: -812.155
where: short stacking energy: -346.740
Base-Backbone interact. energy: 1.568
local terms energy: -387.168248
where:
bonds (distance) C4'-P energy: -76.736
bonds (distance) P-C4' energy: -86.999
flat angles C4'-P-C4' energy: -75.703
flat angles P-C4'-P energy: -52.166
tors. eta vs tors. theta energy: -95.565
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: 9, replica: 8
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -1109.331319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.331319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.522818 (E_RNA)
where:
Base-Base interactions energy: -724.031
where: short stacking energy: -304.785
Base-Backbone interact. energy: 1.008
local terms energy: -387.499697
where:
bonds (distance) C4'-P energy: -71.638
bonds (distance) P-C4' energy: -91.422
flat angles C4'-P-C4' energy: -85.000
flat angles P-C4'-P energy: -54.353
tors. eta vs tors. theta energy: -85.086
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: 9
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -994.901897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.901897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.193497 (E_RNA)
where:
Base-Base interactions energy: -648.552
where: short stacking energy: -277.006
Base-Backbone interact. energy: 2.180
local terms energy: -350.820853
where:
bonds (distance) C4'-P energy: -78.864
bonds (distance) P-C4' energy: -74.713
flat angles C4'-P-C4' energy: -72.021
flat angles P-C4'-P energy: -54.943
tors. eta vs tors. theta energy: -70.281
Dist. restrs. and SS energy: 2.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -1744.610392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1744.610392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1745.808883 (E_RNA)
where:
Base-Base interactions energy: -1211.848
where: short stacking energy: -494.104
Base-Backbone interact. energy: -3.278
local terms energy: -530.682839
where:
bonds (distance) C4'-P energy: -94.826
bonds (distance) P-C4' energy: -99.868
flat angles C4'-P-C4' energy: -109.140
flat angles P-C4'-P energy: -75.366
tors. eta vs tors. theta energy: -151.482
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: 2, replica: 1
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -1680.530223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.530223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.264518 (E_RNA)
where:
Base-Base interactions energy: -1171.945
where: short stacking energy: -514.247
Base-Backbone interact. energy: -1.708
local terms energy: -507.611531
where:
bonds (distance) C4'-P energy: -88.941
bonds (distance) P-C4' energy: -86.436
flat angles C4'-P-C4' energy: -109.707
flat angles P-C4'-P energy: -76.686
tors. eta vs tors. theta energy: -145.842
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -1621.786723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.786723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.788697 (E_RNA)
where:
Base-Base interactions energy: -1134.750
where: short stacking energy: -457.541
Base-Backbone interact. energy: -1.077
local terms energy: -486.962034
where:
bonds (distance) C4'-P energy: -82.969
bonds (distance) P-C4' energy: -90.684
flat angles C4'-P-C4' energy: -106.765
flat angles P-C4'-P energy: -63.613
tors. eta vs tors. theta energy: -142.931
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: 4, replica: 2
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -1537.378566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.378566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1537.667606 (E_RNA)
where:
Base-Base interactions energy: -1039.952
where: short stacking energy: -453.584
Base-Backbone interact. energy: -1.253
local terms energy: -496.463273
where:
bonds (distance) C4'-P energy: -87.366
bonds (distance) P-C4' energy: -85.697
flat angles C4'-P-C4' energy: -102.167
flat angles P-C4'-P energy: -74.055
tors. eta vs tors. theta energy: -147.178
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: 5, replica: 5
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -1415.267810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1415.267810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.014004 (E_RNA)
where:
Base-Base interactions energy: -940.949
where: short stacking energy: -402.382
Base-Backbone interact. energy: 0.055
local terms energy: -475.119715
where:
bonds (distance) C4'-P energy: -92.960
bonds (distance) P-C4' energy: -92.578
flat angles C4'-P-C4' energy: -103.833
flat angles P-C4'-P energy: -63.766
tors. eta vs tors. theta energy: -121.983
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -1278.726357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.726357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.441621 (E_RNA)
where:
Base-Base interactions energy: -858.366
where: short stacking energy: -366.128
Base-Backbone interact. energy: 0.385
local terms energy: -421.459868
where:
bonds (distance) C4'-P energy: -89.878
bonds (distance) P-C4' energy: -72.057
flat angles C4'-P-C4' energy: -86.715
flat angles P-C4'-P energy: -68.725
tors. eta vs tors. theta energy: -104.085
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -1205.360644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.360644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.883037 (E_RNA)
where:
Base-Base interactions energy: -805.544
where: short stacking energy: -349.748
Base-Backbone interact. energy: -1.351
local terms energy: -398.988179
where:
bonds (distance) C4'-P energy: -67.784
bonds (distance) P-C4' energy: -87.734
flat angles C4'-P-C4' energy: -89.901
flat angles P-C4'-P energy: -62.140
tors. eta vs tors. theta energy: -91.429
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: 8, replica: 4
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -1185.706207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.706207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.480187 (E_RNA)
where:
Base-Base interactions energy: -803.026
where: short stacking energy: -332.554
Base-Backbone interact. energy: -2.286
local terms energy: -381.168482
where:
bonds (distance) C4'-P energy: -71.398
bonds (distance) P-C4' energy: -78.607
flat angles C4'-P-C4' energy: -91.708
flat angles P-C4'-P energy: -48.684
tors. eta vs tors. theta energy: -90.771
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -1081.464247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.464247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.833152 (E_RNA)
where:
Base-Base interactions energy: -694.920
where: short stacking energy: -293.802
Base-Backbone interact. energy: 0.179
local terms energy: -388.092903
where:
bonds (distance) C4'-P energy: -71.303
bonds (distance) P-C4' energy: -80.570
flat angles C4'-P-C4' energy: -89.616
flat angles P-C4'-P energy: -64.700
tors. eta vs tors. theta energy: -81.904
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: 9
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -1009.655312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.655312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.463693 (E_RNA)
where:
Base-Base interactions energy: -641.724
where: short stacking energy: -264.746
Base-Backbone interact. energy: -1.945
local terms energy: -369.794732
where:
bonds (distance) C4'-P energy: -83.049
bonds (distance) P-C4' energy: -90.049
flat angles C4'-P-C4' energy: -59.716
flat angles P-C4'-P energy: -62.432
tors. eta vs tors. theta energy: -74.549
Dist. restrs. and SS energy: 3.808 (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: 10
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -1764.537967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1764.537967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1765.508253 (E_RNA)
where:
Base-Base interactions energy: -1200.628
where: short stacking energy: -484.635
Base-Backbone interact. energy: -3.992
local terms energy: -560.888221
where:
bonds (distance) C4'-P energy: -95.049
bonds (distance) P-C4' energy: -108.338
flat angles C4'-P-C4' energy: -117.807
flat angles P-C4'-P energy: -88.678
tors. eta vs tors. theta energy: -151.016
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: 1
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -1703.417460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.417460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.191132 (E_RNA)
where:
Base-Base interactions energy: -1190.216
where: short stacking energy: -505.728
Base-Backbone interact. energy: -1.663
local terms energy: -512.311450
where:
bonds (distance) C4'-P energy: -90.964
bonds (distance) P-C4' energy: -93.508
flat angles C4'-P-C4' energy: -102.649
flat angles P-C4'-P energy: -64.221
tors. eta vs tors. theta energy: -160.970
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: 3, replica: 7
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -1609.613924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.613924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.572527 (E_RNA)
where:
Base-Base interactions energy: -1109.317
where: short stacking energy: -485.526
Base-Backbone interact. energy: -0.572
local terms energy: -500.682927
where:
bonds (distance) C4'-P energy: -83.908
bonds (distance) P-C4' energy: -86.886
flat angles C4'-P-C4' energy: -101.528
flat angles P-C4'-P energy: -74.510
tors. eta vs tors. theta energy: -153.851
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -1486.610973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1486.610973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1489.547458 (E_RNA)
where:
Base-Base interactions energy: -1018.530
where: short stacking energy: -449.079
Base-Backbone interact. energy: 1.519
local terms energy: -472.536123
where:
bonds (distance) C4'-P energy: -89.164
bonds (distance) P-C4' energy: -77.825
flat angles C4'-P-C4' energy: -97.080
flat angles P-C4'-P energy: -73.141
tors. eta vs tors. theta energy: -135.326
Dist. restrs. and SS energy: 2.936 (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: 5
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -1385.798648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1385.798648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.605978 (E_RNA)
where:
Base-Base interactions energy: -905.553
where: short stacking energy: -403.644
Base-Backbone interact. energy: -1.452
local terms energy: -480.601017
where:
bonds (distance) C4'-P energy: -88.801
bonds (distance) P-C4' energy: -110.170
flat angles C4'-P-C4' energy: -102.176
flat angles P-C4'-P energy: -67.585
tors. eta vs tors. theta energy: -111.869
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: 3
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -1313.967233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.967233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.329818 (E_RNA)
where:
Base-Base interactions energy: -875.129
where: short stacking energy: -385.370
Base-Backbone interact. energy: -1.178
local terms energy: -439.022819
where:
bonds (distance) C4'-P energy: -74.017
bonds (distance) P-C4' energy: -86.977
flat angles C4'-P-C4' energy: -95.654
flat angles P-C4'-P energy: -75.288
tors. eta vs tors. theta energy: -107.086
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: 7, replica: 4
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -1211.275499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.275499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.679148 (E_RNA)
where:
Base-Base interactions energy: -802.233
where: short stacking energy: -343.275
Base-Backbone interact. energy: 3.119
local terms energy: -413.565186
where:
bonds (distance) C4'-P energy: -74.733
bonds (distance) P-C4' energy: -84.138
flat angles C4'-P-C4' energy: -88.473
flat angles P-C4'-P energy: -64.931
tors. eta vs tors. theta energy: -101.290
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: 8, replica: 6
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -1200.670846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.670846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.550475 (E_RNA)
where:
Base-Base interactions energy: -796.887
where: short stacking energy: -353.717
Base-Backbone interact. energy: -1.732
local terms energy: -403.930975
where:
bonds (distance) C4'-P energy: -80.794
bonds (distance) P-C4' energy: -87.735
flat angles C4'-P-C4' energy: -84.431
flat angles P-C4'-P energy: -50.256
tors. eta vs tors. theta energy: -100.716
Dist. restrs. and SS energy: 1.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -1099.794965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.794965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.256623 (E_RNA)
where:
Base-Base interactions energy: -709.933
where: short stacking energy: -296.176
Base-Backbone interact. energy: 1.762
local terms energy: -393.085496
where:
bonds (distance) C4'-P energy: -83.888
bonds (distance) P-C4' energy: -95.722
flat angles C4'-P-C4' energy: -91.558
flat angles P-C4'-P energy: -47.767
tors. eta vs tors. theta energy: -74.150
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: 9
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -1026.729671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.729671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.325271 (E_RNA)
where:
Base-Base interactions energy: -663.882
where: short stacking energy: -277.397
Base-Backbone interact. energy: -0.850
local terms energy: -363.592638
where:
bonds (distance) C4'-P energy: -73.633
bonds (distance) P-C4' energy: -83.053
flat angles C4'-P-C4' energy: -98.092
flat angles P-C4'-P energy: -45.049
tors. eta vs tors. theta energy: -63.765
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1778.610893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1778.610893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1779.874127 (E_RNA)
where:
Base-Base interactions energy: -1217.432
where: short stacking energy: -522.671
Base-Backbone interact. energy: -3.032
local terms energy: -559.410344
where:
bonds (distance) C4'-P energy: -97.039
bonds (distance) P-C4' energy: -108.223
flat angles C4'-P-C4' energy: -113.773
flat angles P-C4'-P energy: -77.843
tors. eta vs tors. theta energy: -162.532
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: 1
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -1711.824383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.824383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1712.979797 (E_RNA)
where:
Base-Base interactions energy: -1183.479
where: short stacking energy: -515.998
Base-Backbone interact. energy: -0.676
local terms energy: -528.824507
where:
bonds (distance) C4'-P energy: -84.226
bonds (distance) P-C4' energy: -96.932
flat angles C4'-P-C4' energy: -116.186
flat angles P-C4'-P energy: -71.197
tors. eta vs tors. theta energy: -160.284
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: 7
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -1601.290260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.290260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.091540 (E_RNA)
where:
Base-Base interactions energy: -1087.830
where: short stacking energy: -472.879
Base-Backbone interact. energy: -1.062
local terms energy: -514.199719
where:
bonds (distance) C4'-P energy: -88.324
bonds (distance) P-C4' energy: -92.745
flat angles C4'-P-C4' energy: -103.489
flat angles P-C4'-P energy: -75.952
tors. eta vs tors. theta energy: -153.689
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: 4, replica: 2
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -1477.838040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1477.838040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1478.264864 (E_RNA)
where:
Base-Base interactions energy: -1000.596
where: short stacking energy: -436.417
Base-Backbone interact. energy: -1.155
local terms energy: -476.514017
where:
bonds (distance) C4'-P energy: -82.135
bonds (distance) P-C4' energy: -90.799
flat angles C4'-P-C4' energy: -102.091
flat angles P-C4'-P energy: -63.771
tors. eta vs tors. theta energy: -137.718
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -1361.584912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.584912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.912806 (E_RNA)
where:
Base-Base interactions energy: -896.691
where: short stacking energy: -380.823
Base-Backbone interact. energy: -0.785
local terms energy: -465.436502
where:
bonds (distance) C4'-P energy: -85.904
bonds (distance) P-C4' energy: -85.011
flat angles C4'-P-C4' energy: -106.519
flat angles P-C4'-P energy: -64.925
tors. eta vs tors. theta energy: -123.076
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: 6, replica: 3
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -1313.833249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.833249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.605832 (E_RNA)
where:
Base-Base interactions energy: -872.701
where: short stacking energy: -387.757
Base-Backbone interact. energy: 0.205
local terms energy: -442.109760
where:
bonds (distance) C4'-P energy: -89.608
bonds (distance) P-C4' energy: -87.348
flat angles C4'-P-C4' energy: -86.955
flat angles P-C4'-P energy: -57.769
tors. eta vs tors. theta energy: -120.431
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: 4
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -1287.052855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.052855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.370687 (E_RNA)
where:
Base-Base interactions energy: -868.799
where: short stacking energy: -374.385
Base-Backbone interact. energy: 0.326
local terms energy: -420.898393
where:
bonds (distance) C4'-P energy: -83.037
bonds (distance) P-C4' energy: -68.758
flat angles C4'-P-C4' energy: -90.868
flat angles P-C4'-P energy: -66.093
tors. eta vs tors. theta energy: -112.143
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: 8, replica: 6
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -1187.803709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.803709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.238903 (E_RNA)
where:
Base-Base interactions energy: -803.499
where: short stacking energy: -318.129
Base-Backbone interact. energy: 0.020
local terms energy: -385.759944
where:
bonds (distance) C4'-P energy: -80.013
bonds (distance) P-C4' energy: -87.749
flat angles C4'-P-C4' energy: -78.561
flat angles P-C4'-P energy: -57.563
tors. eta vs tors. theta energy: -81.874
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -1095.106493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.106493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.421052 (E_RNA)
where:
Base-Base interactions energy: -701.988
where: short stacking energy: -307.831
Base-Backbone interact. energy: -0.395
local terms energy: -394.038473
where:
bonds (distance) C4'-P energy: -76.933
bonds (distance) P-C4' energy: -72.177
flat angles C4'-P-C4' energy: -93.445
flat angles P-C4'-P energy: -62.093
tors. eta vs tors. theta energy: -89.390
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: 9
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -1044.732325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.732325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.327927 (E_RNA)
where:
Base-Base interactions energy: -672.557
where: short stacking energy: -297.603
Base-Backbone interact. energy: 1.033
local terms energy: -374.803706
where:
bonds (distance) C4'-P energy: -88.344
bonds (distance) P-C4' energy: -86.740
flat angles C4'-P-C4' energy: -82.632
flat angles P-C4'-P energy: -43.887
tors. eta vs tors. theta energy: -73.201
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -1756.809441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1756.809441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1757.710215 (E_RNA)
where:
Base-Base interactions energy: -1214.360
where: short stacking energy: -520.394
Base-Backbone interact. energy: -3.620
local terms energy: -539.730288
where:
bonds (distance) C4'-P energy: -96.802
bonds (distance) P-C4' energy: -83.432
flat angles C4'-P-C4' energy: -121.551
flat angles P-C4'-P energy: -78.013
tors. eta vs tors. theta energy: -159.932
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -1677.839313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.839313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.440979 (E_RNA)
where:
Base-Base interactions energy: -1156.464
where: short stacking energy: -486.076
Base-Backbone interact. energy: -2.518
local terms energy: -519.458480
where:
bonds (distance) C4'-P energy: -96.975
bonds (distance) P-C4' energy: -83.842
flat angles C4'-P-C4' energy: -109.194
flat angles P-C4'-P energy: -74.473
tors. eta vs tors. theta energy: -154.974
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: 3, replica: 7
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -1616.839943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.839943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.500448 (E_RNA)
where:
Base-Base interactions energy: -1128.947
where: short stacking energy: -472.675
Base-Backbone interact. energy: 0.926
local terms energy: -489.479271
where:
bonds (distance) C4'-P energy: -85.441
bonds (distance) P-C4' energy: -80.793
flat angles C4'-P-C4' energy: -103.940
flat angles P-C4'-P energy: -67.777
tors. eta vs tors. theta energy: -151.529
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: 2
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -1487.398244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.398244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.456685 (E_RNA)
where:
Base-Base interactions energy: -1020.686
where: short stacking energy: -436.295
Base-Backbone interact. energy: -1.543
local terms energy: -466.227705
where:
bonds (distance) C4'-P energy: -88.033
bonds (distance) P-C4' energy: -90.284
flat angles C4'-P-C4' energy: -95.475
flat angles P-C4'-P energy: -54.958
tors. eta vs tors. theta energy: -137.478
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: 5, replica: 3
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -1339.663918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.663918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.479742 (E_RNA)
where:
Base-Base interactions energy: -887.222
where: short stacking energy: -377.544
Base-Backbone interact. energy: -1.192
local terms energy: -453.065465
where:
bonds (distance) C4'-P energy: -87.532
bonds (distance) P-C4' energy: -94.687
flat angles C4'-P-C4' energy: -92.099
flat angles P-C4'-P energy: -77.244
tors. eta vs tors. theta energy: -101.504
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: 6, replica: 5
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -1345.126545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.126545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.704823 (E_RNA)
where:
Base-Base interactions energy: -911.676
where: short stacking energy: -389.425
Base-Backbone interact. energy: -1.086
local terms energy: -432.943028
where:
bonds (distance) C4'-P energy: -64.719
bonds (distance) P-C4' energy: -73.157
flat angles C4'-P-C4' energy: -111.444
flat angles P-C4'-P energy: -72.769
tors. eta vs tors. theta energy: -110.853
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: 314
Temperature: 1.200000
Total energy: -1258.383784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.383784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.132295 (E_RNA)
where:
Base-Base interactions energy: -840.421
where: short stacking energy: -366.869
Base-Backbone interact. energy: 1.958
local terms energy: -421.669046
where:
bonds (distance) C4'-P energy: -72.310
bonds (distance) P-C4' energy: -86.382
flat angles C4'-P-C4' energy: -104.667
flat angles P-C4'-P energy: -55.513
tors. eta vs tors. theta energy: -102.797
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: 8, replica: 6
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -1174.818711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.818711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.839282 (E_RNA)
where:
Base-Base interactions energy: -807.436
where: short stacking energy: -333.908
Base-Backbone interact. energy: -0.695
local terms energy: -367.707896
where:
bonds (distance) C4'-P energy: -78.598
bonds (distance) P-C4' energy: -77.173
flat angles C4'-P-C4' energy: -81.188
flat angles P-C4'-P energy: -49.494
tors. eta vs tors. theta energy: -81.255
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: 9, replica: 8
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -1081.169025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.169025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.152679 (E_RNA)
where:
Base-Base interactions energy: -728.587
where: short stacking energy: -305.186
Base-Backbone interact. energy: -1.271
local terms energy: -352.294617
where:
bonds (distance) C4'-P energy: -71.085
bonds (distance) P-C4' energy: -70.121
flat angles C4'-P-C4' energy: -82.298
flat angles P-C4'-P energy: -62.567
tors. eta vs tors. theta energy: -66.223
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: 10, replica: 9
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -1054.378546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.378546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.480229 (E_RNA)
where:
Base-Base interactions energy: -695.045
where: short stacking energy: -311.087
Base-Backbone interact. energy: 0.780
local terms energy: -361.215470
where:
bonds (distance) C4'-P energy: -76.205
bonds (distance) P-C4' energy: -73.311
flat angles C4'-P-C4' energy: -80.040
flat angles P-C4'-P energy: -57.521
tors. eta vs tors. theta energy: -74.139
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: 10
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -1771.768776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1771.768776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1772.897377 (E_RNA)
where:
Base-Base interactions energy: -1222.326
where: short stacking energy: -511.366
Base-Backbone interact. energy: -7.079
local terms energy: -543.492501
where:
bonds (distance) C4'-P energy: -94.940
bonds (distance) P-C4' energy: -91.939
flat angles C4'-P-C4' energy: -112.215
flat angles P-C4'-P energy: -79.887
tors. eta vs tors. theta energy: -164.511
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: 2, replica: 1
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -1706.321247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.321247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.680558 (E_RNA)
where:
Base-Base interactions energy: -1184.276
where: short stacking energy: -495.615
Base-Backbone interact. energy: -0.389
local terms energy: -523.015102
where:
bonds (distance) C4'-P energy: -84.435
bonds (distance) P-C4' energy: -104.363
flat angles C4'-P-C4' energy: -106.231
flat angles P-C4'-P energy: -69.386
tors. eta vs tors. theta energy: -158.601
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: 7
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -1628.492804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.492804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.163908 (E_RNA)
where:
Base-Base interactions energy: -1086.277
where: short stacking energy: -481.914
Base-Backbone interact. energy: -0.705
local terms energy: -542.182023
where:
bonds (distance) C4'-P energy: -100.555
bonds (distance) P-C4' energy: -95.643
flat angles C4'-P-C4' energy: -117.258
flat angles P-C4'-P energy: -69.768
tors. eta vs tors. theta energy: -158.958
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -1478.635187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.635187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1479.735543 (E_RNA)
where:
Base-Base interactions energy: -1003.209
where: short stacking energy: -425.765
Base-Backbone interact. energy: -3.786
local terms energy: -472.740927
where:
bonds (distance) C4'-P energy: -90.762
bonds (distance) P-C4' energy: -96.555
flat angles C4'-P-C4' energy: -99.483
flat angles P-C4'-P energy: -65.710
tors. eta vs tors. theta energy: -120.231
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: 3
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -1371.023229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.023229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.562961 (E_RNA)
where:
Base-Base interactions energy: -924.727
where: short stacking energy: -394.942
Base-Backbone interact. energy: -1.493
local terms energy: -446.343056
where:
bonds (distance) C4'-P energy: -82.163
bonds (distance) P-C4' energy: -91.611
flat angles C4'-P-C4' energy: -103.311
flat angles P-C4'-P energy: -64.122
tors. eta vs tors. theta energy: -105.137
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: 6, replica: 5
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -1298.715835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.715835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.190449 (E_RNA)
where:
Base-Base interactions energy: -883.201
where: short stacking energy: -369.697
Base-Backbone interact. energy: -2.152
local terms energy: -413.837417
where:
bonds (distance) C4'-P energy: -78.366
bonds (distance) P-C4' energy: -73.605
flat angles C4'-P-C4' energy: -89.507
flat angles P-C4'-P energy: -63.942
tors. eta vs tors. theta energy: -108.417
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: 7, replica: 4
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -1225.504103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.504103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.152713 (E_RNA)
where:
Base-Base interactions energy: -814.745
where: short stacking energy: -342.471
Base-Backbone interact. energy: -0.457
local terms energy: -410.951210
where:
bonds (distance) C4'-P energy: -75.541
bonds (distance) P-C4' energy: -93.108
flat angles C4'-P-C4' energy: -103.949
flat angles P-C4'-P energy: -51.509
tors. eta vs tors. theta energy: -86.845
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: 8, replica: 6
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -1249.071433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.071433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.740355 (E_RNA)
where:
Base-Base interactions energy: -848.395
where: short stacking energy: -361.146
Base-Backbone interact. energy: 4.502
local terms energy: -406.847452
where:
bonds (distance) C4'-P energy: -66.989
bonds (distance) P-C4' energy: -74.519
flat angles C4'-P-C4' energy: -97.301
flat angles P-C4'-P energy: -64.459
tors. eta vs tors. theta energy: -103.581
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: 9, replica: 8
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -1070.640418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.640418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.554242 (E_RNA)
where:
Base-Base interactions energy: -720.785
where: short stacking energy: -310.259
Base-Backbone interact. energy: 1.201
local terms energy: -355.970601
where:
bonds (distance) C4'-P energy: -72.756
bonds (distance) P-C4' energy: -73.549
flat angles C4'-P-C4' energy: -79.617
flat angles P-C4'-P energy: -55.301
tors. eta vs tors. theta energy: -74.747
Dist. restrs. and SS energy: 4.914 (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: 9
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -1022.514144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.514144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.999763 (E_RNA)
where:
Base-Base interactions energy: -685.394
where: short stacking energy: -294.683
Base-Backbone interact. energy: -1.117
local terms energy: -339.488441
where:
bonds (distance) C4'-P energy: -58.657
bonds (distance) P-C4' energy: -76.942
flat angles C4'-P-C4' energy: -78.733
flat angles P-C4'-P energy: -41.658
tors. eta vs tors. theta energy: -83.499
Dist. restrs. and SS energy: 3.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1770.709518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1770.709518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1771.470593 (E_RNA)
where:
Base-Base interactions energy: -1246.318
where: short stacking energy: -503.260
Base-Backbone interact. energy: -4.332
local terms energy: -520.820471
where:
bonds (distance) C4'-P energy: -93.233
bonds (distance) P-C4' energy: -94.318
flat angles C4'-P-C4' energy: -109.498
flat angles P-C4'-P energy: -71.031
tors. eta vs tors. theta energy: -152.741
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -1706.840108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.840108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.466783 (E_RNA)
where:
Base-Base interactions energy: -1182.441
where: short stacking energy: -495.045
Base-Backbone interact. energy: -1.806
local terms energy: -523.220180
where:
bonds (distance) C4'-P energy: -88.983
bonds (distance) P-C4' energy: -106.022
flat angles C4'-P-C4' energy: -102.196
flat angles P-C4'-P energy: -69.667
tors. eta vs tors. theta energy: -156.353
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: 7
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -1641.625222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1641.625222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.439436 (E_RNA)
where:
Base-Base interactions energy: -1093.844
where: short stacking energy: -477.846
Base-Backbone interact. energy: -2.483
local terms energy: -547.113103
where:
bonds (distance) C4'-P energy: -90.588
bonds (distance) P-C4' energy: -103.278
flat angles C4'-P-C4' energy: -123.059
flat angles P-C4'-P energy: -75.420
tors. eta vs tors. theta energy: -154.768
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -1482.935897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1482.935897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1484.396576 (E_RNA)
where:
Base-Base interactions energy: -1015.030
where: short stacking energy: -429.123
Base-Backbone interact. energy: -0.551
local terms energy: -468.815428
where:
bonds (distance) C4'-P energy: -83.191
bonds (distance) P-C4' energy: -84.281
flat angles C4'-P-C4' energy: -99.040
flat angles P-C4'-P energy: -67.941
tors. eta vs tors. theta energy: -134.363
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: 5, replica: 3
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -1349.572020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.572020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.070426 (E_RNA)
where:
Base-Base interactions energy: -918.069
where: short stacking energy: -397.524
Base-Backbone interact. energy: 0.494
local terms energy: -433.494938
where:
bonds (distance) C4'-P energy: -76.718
bonds (distance) P-C4' energy: -84.492
flat angles C4'-P-C4' energy: -91.114
flat angles P-C4'-P energy: -70.469
tors. eta vs tors. theta energy: -110.702
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: 6, replica: 5
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -1285.665905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.665905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.553824 (E_RNA)
where:
Base-Base interactions energy: -872.391
where: short stacking energy: -360.752
Base-Backbone interact. energy: -2.355
local terms energy: -412.808372
where:
bonds (distance) C4'-P energy: -80.138
bonds (distance) P-C4' energy: -84.719
flat angles C4'-P-C4' energy: -92.204
flat angles P-C4'-P energy: -55.818
tors. eta vs tors. theta energy: -99.929
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: 7, replica: 4
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -1211.823917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.823917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.303628 (E_RNA)
where:
Base-Base interactions energy: -815.674
where: short stacking energy: -323.734
Base-Backbone interact. energy: -0.819
local terms energy: -396.811054
where:
bonds (distance) C4'-P energy: -79.647
bonds (distance) P-C4' energy: -75.721
flat angles C4'-P-C4' energy: -89.490
flat angles P-C4'-P energy: -60.785
tors. eta vs tors. theta energy: -91.169
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: 6
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -1199.709377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.709377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.336951 (E_RNA)
where:
Base-Base interactions energy: -784.254
where: short stacking energy: -342.096
Base-Backbone interact. energy: -2.916
local terms energy: -414.167200
where:
bonds (distance) C4'-P energy: -76.853
bonds (distance) P-C4' energy: -83.269
flat angles C4'-P-C4' energy: -99.591
flat angles P-C4'-P energy: -61.746
tors. eta vs tors. theta energy: -92.708
Dist. restrs. and SS energy: 1.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -1075.394152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.394152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.717386 (E_RNA)
where:
Base-Base interactions energy: -696.849
where: short stacking energy: -291.642
Base-Backbone interact. energy: -1.834
local terms energy: -378.034070
where:
bonds (distance) C4'-P energy: -92.313
bonds (distance) P-C4' energy: -68.017
flat angles C4'-P-C4' energy: -84.294
flat angles P-C4'-P energy: -52.582
tors. eta vs tors. theta energy: -80.828
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: 9
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -1040.824036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.824036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.699227 (E_RNA)
where:
Base-Base interactions energy: -679.891
where: short stacking energy: -304.466
Base-Backbone interact. energy: 4.124
local terms energy: -366.933004
where:
bonds (distance) C4'-P energy: -72.241
bonds (distance) P-C4' energy: -80.918
flat angles C4'-P-C4' energy: -73.688
flat angles P-C4'-P energy: -67.024
tors. eta vs tors. theta energy: -73.062
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: 1, replica: 10
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -1747.415485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.415485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1748.575882 (E_RNA)
where:
Base-Base interactions energy: -1219.641
where: short stacking energy: -506.571
Base-Backbone interact. energy: -2.518
local terms energy: -526.417106
where:
bonds (distance) C4'-P energy: -85.787
bonds (distance) P-C4' energy: -102.364
flat angles C4'-P-C4' energy: -110.266
flat angles P-C4'-P energy: -75.090
tors. eta vs tors. theta energy: -152.911
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: 2, replica: 1
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -1708.832584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1708.832584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1709.718728 (E_RNA)
where:
Base-Base interactions energy: -1165.605
where: short stacking energy: -508.854
Base-Backbone interact. energy: -0.932
local terms energy: -543.182250
where:
bonds (distance) C4'-P energy: -97.473
bonds (distance) P-C4' energy: -92.243
flat angles C4'-P-C4' energy: -117.772
flat angles P-C4'-P energy: -77.771
tors. eta vs tors. theta energy: -157.924
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -1603.576918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.576918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.052582 (E_RNA)
where:
Base-Base interactions energy: -1114.994
where: short stacking energy: -489.077
Base-Backbone interact. energy: 0.192
local terms energy: -489.250012
where:
bonds (distance) C4'-P energy: -93.625
bonds (distance) P-C4' energy: -81.486
flat angles C4'-P-C4' energy: -103.095
flat angles P-C4'-P energy: -62.183
tors. eta vs tors. theta energy: -148.860
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: 4, replica: 2
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -1504.875693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.875693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1507.852695 (E_RNA)
where:
Base-Base interactions energy: -1006.557
where: short stacking energy: -430.555
Base-Backbone interact. energy: -2.779
local terms energy: -498.516109
where:
bonds (distance) C4'-P energy: -98.931
bonds (distance) P-C4' energy: -83.013
flat angles C4'-P-C4' energy: -102.431
flat angles P-C4'-P energy: -82.608
tors. eta vs tors. theta energy: -131.532
Dist. restrs. and SS energy: 2.977 (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: 3
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -1372.842239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.842239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.737521 (E_RNA)
where:
Base-Base interactions energy: -929.622
where: short stacking energy: -401.300
Base-Backbone interact. energy: -0.790
local terms energy: -444.324776
where:
bonds (distance) C4'-P energy: -79.537
bonds (distance) P-C4' energy: -87.103
flat angles C4'-P-C4' energy: -100.874
flat angles P-C4'-P energy: -65.712
tors. eta vs tors. theta energy: -111.098
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: 5
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -1293.590453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.590453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.291491 (E_RNA)
where:
Base-Base interactions energy: -849.630
where: short stacking energy: -360.443
Base-Backbone interact. energy: -1.032
local terms energy: -444.629015
where:
bonds (distance) C4'-P energy: -80.424
bonds (distance) P-C4' energy: -96.048
flat angles C4'-P-C4' energy: -98.321
flat angles P-C4'-P energy: -72.172
tors. eta vs tors. theta energy: -97.665
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: 4
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -1219.389190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.389190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.798575 (E_RNA)
where:
Base-Base interactions energy: -818.061
where: short stacking energy: -332.325
Base-Backbone interact. energy: -2.294
local terms energy: -400.444274
where:
bonds (distance) C4'-P energy: -92.791
bonds (distance) P-C4' energy: -78.820
flat angles C4'-P-C4' energy: -81.476
flat angles P-C4'-P energy: -56.020
tors. eta vs tors. theta energy: -91.338
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: 8, replica: 6
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -1180.117032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.117032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.133219 (E_RNA)
where:
Base-Base interactions energy: -789.915
where: short stacking energy: -328.111
Base-Backbone interact. energy: -1.352
local terms energy: -390.866088
where:
bonds (distance) C4'-P energy: -77.638
bonds (distance) P-C4' energy: -76.961
flat angles C4'-P-C4' energy: -90.473
flat angles P-C4'-P energy: -56.722
tors. eta vs tors. theta energy: -89.072
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: 9, replica: 8
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -1100.198516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.198516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.711309 (E_RNA)
where:
Base-Base interactions energy: -717.546
where: short stacking energy: -298.559
Base-Backbone interact. energy: -1.401
local terms energy: -382.764916
where:
bonds (distance) C4'-P energy: -79.164
bonds (distance) P-C4' energy: -85.656
flat angles C4'-P-C4' energy: -76.112
flat angles P-C4'-P energy: -55.063
tors. eta vs tors. theta energy: -86.769
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: 10, replica: 9
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -1019.183056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.183056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.473838 (E_RNA)
where:
Base-Base interactions energy: -670.072
where: short stacking energy: -267.835
Base-Backbone interact. energy: -2.825
local terms energy: -348.576291
where:
bonds (distance) C4'-P energy: -72.324
bonds (distance) P-C4' energy: -85.443
flat angles C4'-P-C4' energy: -84.601
flat angles P-C4'-P energy: -41.577
tors. eta vs tors. theta energy: -64.631
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: 1, replica: 1
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -1736.743033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1736.743033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1737.465371 (E_RNA)
where:
Base-Base interactions energy: -1192.895
where: short stacking energy: -524.660
Base-Backbone interact. energy: -2.393
local terms energy: -542.177825
where:
bonds (distance) C4'-P energy: -88.967
bonds (distance) P-C4' energy: -100.039
flat angles C4'-P-C4' energy: -110.365
flat angles P-C4'-P energy: -78.198
tors. eta vs tors. theta energy: -164.609
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: 2, replica: 10
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -1690.968374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.968374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.728456 (E_RNA)
where:
Base-Base interactions energy: -1192.801
where: short stacking energy: -499.632
Base-Backbone interact. energy: -2.812
local terms energy: -497.114918
where:
bonds (distance) C4'-P energy: -85.731
bonds (distance) P-C4' energy: -92.999
flat angles C4'-P-C4' energy: -94.572
flat angles P-C4'-P energy: -73.298
tors. eta vs tors. theta energy: -150.515
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: 3, replica: 7
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -1610.858398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.858398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.043961 (E_RNA)
where:
Base-Base interactions energy: -1096.016
where: short stacking energy: -485.777
Base-Backbone interact. energy: -1.903
local terms energy: -514.124461
where:
bonds (distance) C4'-P energy: -90.834
bonds (distance) P-C4' energy: -87.752
flat angles C4'-P-C4' energy: -110.595
flat angles P-C4'-P energy: -75.870
tors. eta vs tors. theta energy: -149.073
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: 4, replica: 2
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -1495.906317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1495.906317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1497.022537 (E_RNA)
where:
Base-Base interactions energy: -1029.159
where: short stacking energy: -444.442
Base-Backbone interact. energy: -1.111
local terms energy: -466.752706
where:
bonds (distance) C4'-P energy: -77.281
bonds (distance) P-C4' energy: -79.299
flat angles C4'-P-C4' energy: -101.900
flat angles P-C4'-P energy: -71.521
tors. eta vs tors. theta energy: -136.752
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: 5, replica: 3
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -1373.802688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.802688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.851151 (E_RNA)
where:
Base-Base interactions energy: -938.424
where: short stacking energy: -393.285
Base-Backbone interact. energy: -1.182
local terms energy: -435.245463
where:
bonds (distance) C4'-P energy: -74.247
bonds (distance) P-C4' energy: -92.491
flat angles C4'-P-C4' energy: -91.487
flat angles P-C4'-P energy: -61.273
tors. eta vs tors. theta energy: -115.748
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: 5
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -1282.274227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.274227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.643588 (E_RNA)
where:
Base-Base interactions energy: -872.668
where: short stacking energy: -374.967
Base-Backbone interact. energy: -1.362
local terms energy: -409.613778
where:
bonds (distance) C4'-P energy: -68.015
bonds (distance) P-C4' energy: -98.128
flat angles C4'-P-C4' energy: -88.566
flat angles P-C4'-P energy: -57.261
tors. eta vs tors. theta energy: -97.643
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -1206.138573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.138573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.563547 (E_RNA)
where:
Base-Base interactions energy: -814.897
where: short stacking energy: -342.671
Base-Backbone interact. energy: -2.640
local terms energy: -390.026875
where:
bonds (distance) C4'-P energy: -85.996
bonds (distance) P-C4' energy: -77.525
flat angles C4'-P-C4' energy: -91.277
flat angles P-C4'-P energy: -43.832
tors. eta vs tors. theta energy: -91.398
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: 8, replica: 6
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -1179.869981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.869981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.490183 (E_RNA)
where:
Base-Base interactions energy: -804.205
where: short stacking energy: -325.524
Base-Backbone interact. energy: 1.599
local terms energy: -378.883931
where:
bonds (distance) C4'-P energy: -75.447
bonds (distance) P-C4' energy: -84.863
flat angles C4'-P-C4' energy: -77.628
flat angles P-C4'-P energy: -61.859
tors. eta vs tors. theta energy: -79.086
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: 9
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -1056.473992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.473992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.794134 (E_RNA)
where:
Base-Base interactions energy: -672.913
where: short stacking energy: -291.071
Base-Backbone interact. energy: -1.485
local terms energy: -384.396871
where:
bonds (distance) C4'-P energy: -79.696
bonds (distance) P-C4' energy: -95.273
flat angles C4'-P-C4' energy: -75.557
flat angles P-C4'-P energy: -57.626
tors. eta vs tors. theta energy: -76.245
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: 10, replica: 8
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -1012.574663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.574663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.244038 (E_RNA)
where:
Base-Base interactions energy: -663.773
where: short stacking energy: -277.518
Base-Backbone interact. energy: -0.917
local terms energy: -351.554017
where:
bonds (distance) C4'-P energy: -73.322
bonds (distance) P-C4' energy: -70.931
flat angles C4'-P-C4' energy: -87.691
flat angles P-C4'-P energy: -51.919
tors. eta vs tors. theta energy: -67.691
Dist. restrs. and SS energy: 3.669 (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: 1
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1743.923558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1743.923558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1744.154467 (E_RNA)
where:
Base-Base interactions energy: -1207.936
where: short stacking energy: -520.715
Base-Backbone interact. energy: -2.231
local terms energy: -533.987605
where:
bonds (distance) C4'-P energy: -91.317
bonds (distance) P-C4' energy: -98.885
flat angles C4'-P-C4' energy: -110.725
flat angles P-C4'-P energy: -75.028
tors. eta vs tors. theta energy: -158.032
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -1695.643601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.643601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1696.677519 (E_RNA)
where:
Base-Base interactions energy: -1175.616
where: short stacking energy: -478.466
Base-Backbone interact. energy: -3.917
local terms energy: -517.144806
where:
bonds (distance) C4'-P energy: -88.495
bonds (distance) P-C4' energy: -90.865
flat angles C4'-P-C4' energy: -118.140
flat angles P-C4'-P energy: -68.666
tors. eta vs tors. theta energy: -150.978
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -1631.299471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1631.299471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.020128 (E_RNA)
where:
Base-Base interactions energy: -1111.846
where: short stacking energy: -479.589
Base-Backbone interact. energy: -1.368
local terms energy: -518.805216
where:
bonds (distance) C4'-P energy: -91.935
bonds (distance) P-C4' energy: -91.937
flat angles C4'-P-C4' energy: -109.192
flat angles P-C4'-P energy: -76.978
tors. eta vs tors. theta energy: -148.764
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: 4, replica: 2
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -1480.100016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1480.100016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1480.719968 (E_RNA)
where:
Base-Base interactions energy: -1017.661
where: short stacking energy: -442.169
Base-Backbone interact. energy: -2.577
local terms energy: -460.482636
where:
bonds (distance) C4'-P energy: -88.719
bonds (distance) P-C4' energy: -81.916
flat angles C4'-P-C4' energy: -98.614
flat angles P-C4'-P energy: -63.407
tors. eta vs tors. theta energy: -127.827
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -1416.235230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1416.235230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1416.984623 (E_RNA)
where:
Base-Base interactions energy: -971.082
where: short stacking energy: -393.771
Base-Backbone interact. energy: -2.485
local terms energy: -443.417742
where:
bonds (distance) C4'-P energy: -74.843
bonds (distance) P-C4' energy: -95.408
flat angles C4'-P-C4' energy: -97.439
flat angles P-C4'-P energy: -57.503
tors. eta vs tors. theta energy: -118.226
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: 6, replica: 5
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -1303.285662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.285662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.213331 (E_RNA)
where:
Base-Base interactions energy: -871.330
where: short stacking energy: -360.657
Base-Backbone interact. energy: 1.054
local terms energy: -434.937526
where:
bonds (distance) C4'-P energy: -89.915
bonds (distance) P-C4' energy: -75.798
flat angles C4'-P-C4' energy: -94.545
flat angles P-C4'-P energy: -67.725
tors. eta vs tors. theta energy: -106.955
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: 7, replica: 4
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -1234.077717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.077717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.614587 (E_RNA)
where:
Base-Base interactions energy: -804.500
where: short stacking energy: -336.639
Base-Backbone interact. energy: -0.140
local terms energy: -430.974695
where:
bonds (distance) C4'-P energy: -79.970
bonds (distance) P-C4' energy: -88.008
flat angles C4'-P-C4' energy: -106.515
flat angles P-C4'-P energy: -54.760
tors. eta vs tors. theta energy: -101.722
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: 8, replica: 6
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -1211.072665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.072665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.128170 (E_RNA)
where:
Base-Base interactions energy: -804.699
where: short stacking energy: -322.227
Base-Backbone interact. energy: 2.060
local terms energy: -409.488390
where:
bonds (distance) C4'-P energy: -91.998
bonds (distance) P-C4' energy: -79.409
flat angles C4'-P-C4' energy: -92.451
flat angles P-C4'-P energy: -59.378
tors. eta vs tors. theta energy: -86.252
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: 9
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -1068.009053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.009053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.063744 (E_RNA)
where:
Base-Base interactions energy: -721.016
where: short stacking energy: -299.841
Base-Backbone interact. energy: -1.049
local terms energy: -346.998790
where:
bonds (distance) C4'-P energy: -51.377
bonds (distance) P-C4' energy: -70.185
flat angles C4'-P-C4' energy: -94.366
flat angles P-C4'-P energy: -59.405
tors. eta vs tors. theta energy: -71.666
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: 10, replica: 8
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -1014.127313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.127313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.879717 (E_RNA)
where:
Base-Base interactions energy: -664.236
where: short stacking energy: -265.081
Base-Backbone interact. energy: -0.987
local terms energy: -349.657436
where:
bonds (distance) C4'-P energy: -63.915
bonds (distance) P-C4' energy: -87.729
flat angles C4'-P-C4' energy: -85.458
flat angles P-C4'-P energy: -45.382
tors. eta vs tors. theta energy: -67.174
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -1763.606273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1763.606273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1764.612296 (E_RNA)
where:
Base-Base interactions energy: -1231.533
where: short stacking energy: -501.875
Base-Backbone interact. energy: -2.806
local terms energy: -530.273980
where:
bonds (distance) C4'-P energy: -90.922
bonds (distance) P-C4' energy: -97.376
flat angles C4'-P-C4' energy: -110.239
flat angles P-C4'-P energy: -84.161
tors. eta vs tors. theta energy: -147.577
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: 2, replica: 1
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -1718.822292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1718.822292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.510304 (E_RNA)
where:
Base-Base interactions energy: -1189.035
where: short stacking energy: -534.213
Base-Backbone interact. energy: -0.615
local terms energy: -529.860510
where:
bonds (distance) C4'-P energy: -85.286
bonds (distance) P-C4' energy: -90.402
flat angles C4'-P-C4' energy: -113.925
flat angles P-C4'-P energy: -73.235
tors. eta vs tors. theta energy: -167.012
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: 7
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -1611.540036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.540036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.808410 (E_RNA)
where:
Base-Base interactions energy: -1087.815
where: short stacking energy: -477.312
Base-Backbone interact. energy: 1.262
local terms energy: -525.255529
where:
bonds (distance) C4'-P energy: -101.639
bonds (distance) P-C4' energy: -90.862
flat angles C4'-P-C4' energy: -103.525
flat angles P-C4'-P energy: -77.203
tors. eta vs tors. theta energy: -152.026
Dist. restrs. and SS energy: 0.268 (S_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: 320
Temperature: 1.050000
Total energy: -1467.815948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.815948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.763952 (E_RNA)
where:
Base-Base interactions energy: -1005.504
where: short stacking energy: -421.988
Base-Backbone interact. energy: -2.485
local terms energy: -461.775099
where:
bonds (distance) C4'-P energy: -87.668
bonds (distance) P-C4' energy: -76.186
flat angles C4'-P-C4' energy: -92.474
flat angles P-C4'-P energy: -67.796
tors. eta vs tors. theta energy: -137.651
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: 3
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -1377.354153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.354153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1379.276232 (E_RNA)
where:
Base-Base interactions energy: -926.471
where: short stacking energy: -394.791
Base-Backbone interact. energy: -1.564
local terms energy: -451.240609
where:
bonds (distance) C4'-P energy: -81.965
bonds (distance) P-C4' energy: -89.891
flat angles C4'-P-C4' energy: -93.170
flat angles P-C4'-P energy: -64.103
tors. eta vs tors. theta energy: -122.112
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: 6, replica: 5
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -1289.729178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.729178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.465289 (E_RNA)
where:
Base-Base interactions energy: -867.285
where: short stacking energy: -368.589
Base-Backbone interact. energy: -3.473
local terms energy: -419.708011
where:
bonds (distance) C4'-P energy: -79.403
bonds (distance) P-C4' energy: -92.639
flat angles C4'-P-C4' energy: -78.663
flat angles P-C4'-P energy: -68.002
tors. eta vs tors. theta energy: -101.001
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: 6
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -1250.862353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.862353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.421848 (E_RNA)
where:
Base-Base interactions energy: -833.785
where: short stacking energy: -352.704
Base-Backbone interact. energy: 1.096
local terms energy: -420.731971
where:
bonds (distance) C4'-P energy: -75.674
bonds (distance) P-C4' energy: -81.418
flat angles C4'-P-C4' energy: -92.448
flat angles P-C4'-P energy: -65.616
tors. eta vs tors. theta energy: -105.575
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: 8, replica: 4
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -1185.065017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.065017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.930206 (E_RNA)
where:
Base-Base interactions energy: -794.278
where: short stacking energy: -338.231
Base-Backbone interact. energy: -1.217
local terms energy: -390.435641
where:
bonds (distance) C4'-P energy: -87.047
bonds (distance) P-C4' energy: -77.479
flat angles C4'-P-C4' energy: -72.827
flat angles P-C4'-P energy: -49.992
tors. eta vs tors. theta energy: -103.091
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: 9, replica: 9
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -1081.416039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.416039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.213811 (E_RNA)
where:
Base-Base interactions energy: -700.067
where: short stacking energy: -299.270
Base-Backbone interact. energy: -1.126
local terms energy: -382.020873
where:
bonds (distance) C4'-P energy: -68.224
bonds (distance) P-C4' energy: -87.480
flat angles C4'-P-C4' energy: -92.068
flat angles P-C4'-P energy: -63.442
tors. eta vs tors. theta energy: -70.807
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: 10, replica: 8
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -1029.335157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.335157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.200625 (E_RNA)
where:
Base-Base interactions energy: -707.058
where: short stacking energy: -289.621
Base-Backbone interact. energy: 2.995
local terms energy: -326.137765
where:
bonds (distance) C4'-P energy: -73.710
bonds (distance) P-C4' energy: -74.551
flat angles C4'-P-C4' energy: -68.947
flat angles P-C4'-P energy: -38.148
tors. eta vs tors. theta energy: -70.783
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: 1, replica: 10
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -1759.813610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1759.813610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.666807 (E_RNA)
where:
Base-Base interactions energy: -1227.675
where: short stacking energy: -507.373
Base-Backbone interact. energy: -1.995
local terms energy: -530.996093
where:
bonds (distance) C4'-P energy: -87.593
bonds (distance) P-C4' energy: -102.408
flat angles C4'-P-C4' energy: -110.669
flat angles P-C4'-P energy: -73.905
tors. eta vs tors. theta energy: -156.420
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -1710.803455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.803455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1711.751479 (E_RNA)
where:
Base-Base interactions energy: -1166.852
where: short stacking energy: -512.159
Base-Backbone interact. energy: -1.675
local terms energy: -543.224664
where:
bonds (distance) C4'-P energy: -96.733
bonds (distance) P-C4' energy: -98.078
flat angles C4'-P-C4' energy: -118.893
flat angles P-C4'-P energy: -64.040
tors. eta vs tors. theta energy: -165.481
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: 7
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -1605.413620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.413620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.742687 (E_RNA)
where:
Base-Base interactions energy: -1101.055
where: short stacking energy: -481.141
Base-Backbone interact. energy: 0.924
local terms energy: -505.611895
where:
bonds (distance) C4'-P energy: -77.911
bonds (distance) P-C4' energy: -99.089
flat angles C4'-P-C4' energy: -112.422
flat angles P-C4'-P energy: -73.014
tors. eta vs tors. theta energy: -143.175
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -1504.992525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1504.992525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.536080 (E_RNA)
where:
Base-Base interactions energy: -1025.125
where: short stacking energy: -427.344
Base-Backbone interact. energy: -1.816
local terms energy: -478.595703
where:
bonds (distance) C4'-P energy: -94.904
bonds (distance) P-C4' energy: -82.992
flat angles C4'-P-C4' energy: -103.713
flat angles P-C4'-P energy: -72.634
tors. eta vs tors. theta energy: -124.352
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: 5, replica: 3
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -1408.283648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.283648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.956011 (E_RNA)
where:
Base-Base interactions energy: -970.815
where: short stacking energy: -392.773
Base-Backbone interact. energy: -1.357
local terms energy: -436.784681
where:
bonds (distance) C4'-P energy: -81.600
bonds (distance) P-C4' energy: -88.332
flat angles C4'-P-C4' energy: -93.119
flat angles P-C4'-P energy: -47.443
tors. eta vs tors. theta energy: -126.290
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -1271.537936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.537936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.732651 (E_RNA)
where:
Base-Base interactions energy: -855.409
where: short stacking energy: -373.438
Base-Backbone interact. energy: -3.097
local terms energy: -414.227507
where:
bonds (distance) C4'-P energy: -58.495
bonds (distance) P-C4' energy: -81.375
flat angles C4'-P-C4' energy: -95.927
flat angles P-C4'-P energy: -68.333
tors. eta vs tors. theta energy: -110.098
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: 7, replica: 5
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -1228.608119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.608119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.412775 (E_RNA)
where:
Base-Base interactions energy: -828.059
where: short stacking energy: -347.949
Base-Backbone interact. energy: -1.292
local terms energy: -400.061462
where:
bonds (distance) C4'-P energy: -76.991
bonds (distance) P-C4' energy: -82.442
flat angles C4'-P-C4' energy: -93.416
flat angles P-C4'-P energy: -46.347
tors. eta vs tors. theta energy: -100.866
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: 4
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -1237.628230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.628230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.381491 (E_RNA)
where:
Base-Base interactions energy: -829.552
where: short stacking energy: -367.396
Base-Backbone interact. energy: -0.881
local terms energy: -408.948483
where:
bonds (distance) C4'-P energy: -72.812
bonds (distance) P-C4' energy: -81.144
flat angles C4'-P-C4' energy: -102.347
flat angles P-C4'-P energy: -54.766
tors. eta vs tors. theta energy: -97.880
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: 9, replica: 9
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -1098.304328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.304328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.039402 (E_RNA)
where:
Base-Base interactions energy: -710.157
where: short stacking energy: -298.714
Base-Backbone interact. energy: 1.222
local terms energy: -390.104878
where:
bonds (distance) C4'-P energy: -82.706
bonds (distance) P-C4' energy: -90.597
flat angles C4'-P-C4' energy: -78.530
flat angles P-C4'-P energy: -55.629
tors. eta vs tors. theta energy: -82.644
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: 10, replica: 8
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -1068.305995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.305995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.643832 (E_RNA)
where:
Base-Base interactions energy: -737.692
where: short stacking energy: -300.727
Base-Backbone interact. energy: 1.090
local terms energy: -334.042213
where:
bonds (distance) C4'-P energy: -70.474
bonds (distance) P-C4' energy: -78.413
flat angles C4'-P-C4' energy: -59.219
flat angles P-C4'-P energy: -53.987
tors. eta vs tors. theta energy: -71.949
Dist. restrs. and SS energy: 2.338 (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: 10
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -1758.916341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1758.916341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.046933 (E_RNA)
where:
Base-Base interactions energy: -1235.604
where: short stacking energy: -524.847
Base-Backbone interact. energy: -3.699
local terms energy: -520.744276
where:
bonds (distance) C4'-P energy: -92.852
bonds (distance) P-C4' energy: -94.392
flat angles C4'-P-C4' energy: -108.631
flat angles P-C4'-P energy: -68.312
tors. eta vs tors. theta energy: -156.556
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -1709.753256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.753256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.813723 (E_RNA)
where:
Base-Base interactions energy: -1186.223
where: short stacking energy: -507.929
Base-Backbone interact. energy: -1.403
local terms energy: -523.188210
where:
bonds (distance) C4'-P energy: -90.238
bonds (distance) P-C4' energy: -94.105
flat angles C4'-P-C4' energy: -104.024
flat angles P-C4'-P energy: -77.475
tors. eta vs tors. theta energy: -157.345
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: 7
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -1606.322293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1606.322293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.091922 (E_RNA)
where:
Base-Base interactions energy: -1105.944
where: short stacking energy: -467.688
Base-Backbone interact. energy: -1.130
local terms energy: -500.017971
where:
bonds (distance) C4'-P energy: -83.332
bonds (distance) P-C4' energy: -75.907
flat angles C4'-P-C4' energy: -112.600
flat angles P-C4'-P energy: -71.253
tors. eta vs tors. theta energy: -156.926
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: 4, replica: 2
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -1494.164086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.164086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1495.740000 (E_RNA)
where:
Base-Base interactions energy: -990.344
where: short stacking energy: -408.938
Base-Backbone interact. energy: -0.248
local terms energy: -505.147264
where:
bonds (distance) C4'-P energy: -95.040
bonds (distance) P-C4' energy: -98.480
flat angles C4'-P-C4' energy: -103.735
flat angles P-C4'-P energy: -73.688
tors. eta vs tors. theta energy: -134.204
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: 5, replica: 3
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -1510.997225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1510.997225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.844369 (E_RNA)
where:
Base-Base interactions energy: -1036.614
where: short stacking energy: -415.975
Base-Backbone interact. energy: -1.391
local terms energy: -473.838845
where:
bonds (distance) C4'-P energy: -86.057
bonds (distance) P-C4' energy: -86.537
flat angles C4'-P-C4' energy: -100.510
flat angles P-C4'-P energy: -66.254
tors. eta vs tors. theta energy: -134.481
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: 6, replica: 6
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -1265.172312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.172312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.507606 (E_RNA)
where:
Base-Base interactions energy: -830.008
where: short stacking energy: -352.925
Base-Backbone interact. energy: 1.533
local terms energy: -438.032907
where:
bonds (distance) C4'-P energy: -86.340
bonds (distance) P-C4' energy: -90.621
flat angles C4'-P-C4' energy: -104.885
flat angles P-C4'-P energy: -60.502
tors. eta vs tors. theta energy: -95.684
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: 7, replica: 5
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -1257.141266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.141266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.789045 (E_RNA)
where:
Base-Base interactions energy: -850.124
where: short stacking energy: -376.657
Base-Backbone interact. energy: -0.879
local terms energy: -406.786185
where:
bonds (distance) C4'-P energy: -70.821
bonds (distance) P-C4' energy: -83.936
flat angles C4'-P-C4' energy: -97.923
flat angles P-C4'-P energy: -45.922
tors. eta vs tors. theta energy: -108.185
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: 8, replica: 4
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -1194.763738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.763738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.814948 (E_RNA)
where:
Base-Base interactions energy: -785.747
where: short stacking energy: -333.389
Base-Backbone interact. energy: -1.172
local terms energy: -409.895531
where:
bonds (distance) C4'-P energy: -69.596
bonds (distance) P-C4' energy: -85.318
flat angles C4'-P-C4' energy: -96.336
flat angles P-C4'-P energy: -70.865
tors. eta vs tors. theta energy: -87.780
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -1115.692361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.692361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.755954 (E_RNA)
where:
Base-Base interactions energy: -744.773
where: short stacking energy: -321.376
Base-Backbone interact. energy: 3.964
local terms energy: -376.947048
where:
bonds (distance) C4'-P energy: -74.022
bonds (distance) P-C4' energy: -62.169
flat angles C4'-P-C4' energy: -89.306
flat angles P-C4'-P energy: -64.343
tors. eta vs tors. theta energy: -87.108
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -1061.953443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.953443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.156705 (E_RNA)
where:
Base-Base interactions energy: -688.931
where: short stacking energy: -301.706
Base-Backbone interact. energy: -0.968
local terms energy: -373.257852
where:
bonds (distance) C4'-P energy: -64.134
bonds (distance) P-C4' energy: -82.561
flat angles C4'-P-C4' energy: -95.387
flat angles P-C4'-P energy: -52.502
tors. eta vs tors. theta energy: -78.674
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: 10
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -1759.961492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1759.961492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.713117 (E_RNA)
where:
Base-Base interactions energy: -1228.874
where: short stacking energy: -514.447
Base-Backbone interact. energy: -1.649
local terms energy: -530.189979
where:
bonds (distance) C4'-P energy: -88.858
bonds (distance) P-C4' energy: -109.625
flat angles C4'-P-C4' energy: -106.850
flat angles P-C4'-P energy: -66.401
tors. eta vs tors. theta energy: -158.456
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -1691.887187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.887187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.881831 (E_RNA)
where:
Base-Base interactions energy: -1157.186
where: short stacking energy: -473.082
Base-Backbone interact. energy: -0.259
local terms energy: -535.437427
where:
bonds (distance) C4'-P energy: -96.734
bonds (distance) P-C4' energy: -104.195
flat angles C4'-P-C4' energy: -108.740
flat angles P-C4'-P energy: -70.481
tors. eta vs tors. theta energy: -155.287
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -1611.727044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.727044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.430187 (E_RNA)
where:
Base-Base interactions energy: -1100.162
where: short stacking energy: -483.906
Base-Backbone interact. energy: -1.330
local terms energy: -510.938028
where:
bonds (distance) C4'-P energy: -85.657
bonds (distance) P-C4' energy: -85.868
flat angles C4'-P-C4' energy: -110.893
flat angles P-C4'-P energy: -73.335
tors. eta vs tors. theta energy: -155.184
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -1540.389739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1540.389739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.431564 (E_RNA)
where:
Base-Base interactions energy: -1056.537
where: short stacking energy: -438.185
Base-Backbone interact. energy: -2.518
local terms energy: -482.376287
where:
bonds (distance) C4'-P energy: -89.056
bonds (distance) P-C4' energy: -89.634
flat angles C4'-P-C4' energy: -104.303
flat angles P-C4'-P energy: -73.580
tors. eta vs tors. theta energy: -125.803
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: 3
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -1499.143363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.143363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.578583 (E_RNA)
where:
Base-Base interactions energy: -1011.868
where: short stacking energy: -408.545
Base-Backbone interact. energy: -1.638
local terms energy: -487.072514
where:
bonds (distance) C4'-P energy: -101.899
bonds (distance) P-C4' energy: -90.761
flat angles C4'-P-C4' energy: -100.710
flat angles P-C4'-P energy: -67.533
tors. eta vs tors. theta energy: -126.169
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -1310.587247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.587247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.436527 (E_RNA)
where:
Base-Base interactions energy: -871.818
where: short stacking energy: -387.469
Base-Backbone interact. energy: -1.390
local terms energy: -438.228639
where:
bonds (distance) C4'-P energy: -84.965
bonds (distance) P-C4' energy: -86.556
flat angles C4'-P-C4' energy: -87.527
flat angles P-C4'-P energy: -65.369
tors. eta vs tors. theta energy: -113.812
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: 7, replica: 6
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -1231.885696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.885696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.511744 (E_RNA)
where:
Base-Base interactions energy: -842.292
where: short stacking energy: -355.516
Base-Backbone interact. energy: -0.331
local terms energy: -391.888508
where:
bonds (distance) C4'-P energy: -87.619
bonds (distance) P-C4' energy: -67.431
flat angles C4'-P-C4' energy: -82.229
flat angles P-C4'-P energy: -62.493
tors. eta vs tors. theta energy: -92.117
Dist. restrs. and SS energy: 2.626 (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: 323
Temperature: 1.250000
Total energy: -1183.050196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.050196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.040395 (E_RNA)
where:
Base-Base interactions energy: -772.704
where: short stacking energy: -332.164
Base-Backbone interact. energy: -2.135
local terms energy: -410.201207
where:
bonds (distance) C4'-P energy: -89.403
bonds (distance) P-C4' energy: -88.195
flat angles C4'-P-C4' energy: -82.743
flat angles P-C4'-P energy: -64.004
tors. eta vs tors. theta energy: -85.856
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: 9, replica: 9
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -1080.661583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.661583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.569251 (E_RNA)
where:
Base-Base interactions energy: -717.211
where: short stacking energy: -315.653
Base-Backbone interact. energy: 5.903
local terms energy: -371.261064
where:
bonds (distance) C4'-P energy: -77.969
bonds (distance) P-C4' energy: -79.170
flat angles C4'-P-C4' energy: -82.957
flat angles P-C4'-P energy: -55.446
tors. eta vs tors. theta energy: -75.718
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: 8
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -1052.692318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.692318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.417813 (E_RNA)
where:
Base-Base interactions energy: -715.646
where: short stacking energy: -290.516
Base-Backbone interact. energy: 3.232
local terms energy: -342.004539
where:
bonds (distance) C4'-P energy: -64.681
bonds (distance) P-C4' energy: -74.155
flat angles C4'-P-C4' energy: -84.894
flat angles P-C4'-P energy: -48.901
tors. eta vs tors. theta energy: -69.373
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: 1, replica: 10
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1755.109049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1755.109049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1755.533956 (E_RNA)
where:
Base-Base interactions energy: -1212.561
where: short stacking energy: -515.905
Base-Backbone interact. energy: -2.869
local terms energy: -540.104394
where:
bonds (distance) C4'-P energy: -97.668
bonds (distance) P-C4' energy: -103.499
flat angles C4'-P-C4' energy: -118.621
flat angles P-C4'-P energy: -68.981
tors. eta vs tors. theta energy: -151.336
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -1690.647669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.647669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.627302 (E_RNA)
where:
Base-Base interactions energy: -1163.206
where: short stacking energy: -502.513
Base-Backbone interact. energy: -1.535
local terms energy: -527.886333
where:
bonds (distance) C4'-P energy: -95.596
bonds (distance) P-C4' energy: -92.022
flat angles C4'-P-C4' energy: -110.842
flat angles P-C4'-P energy: -72.866
tors. eta vs tors. theta energy: -156.560
Dist. restrs. and SS energy: 1.980 (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: 7
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -1601.016443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.016443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.690949 (E_RNA)
where:
Base-Base interactions energy: -1091.760
where: short stacking energy: -464.230
Base-Backbone interact. energy: 2.025
local terms energy: -511.955341
where:
bonds (distance) C4'-P energy: -103.691
bonds (distance) P-C4' energy: -79.293
flat angles C4'-P-C4' energy: -105.957
flat angles P-C4'-P energy: -71.324
tors. eta vs tors. theta energy: -151.691
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -1528.265812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.265812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.252782 (E_RNA)
where:
Base-Base interactions energy: -1062.677
where: short stacking energy: -451.781
Base-Backbone interact. energy: -0.392
local terms energy: -467.183796
where:
bonds (distance) C4'-P energy: -81.797
bonds (distance) P-C4' energy: -86.094
flat angles C4'-P-C4' energy: -89.028
flat angles P-C4'-P energy: -75.906
tors. eta vs tors. theta energy: -134.358
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: 5, replica: 3
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -1487.492655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1487.492655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.013379 (E_RNA)
where:
Base-Base interactions energy: -1006.205
where: short stacking energy: -440.790
Base-Backbone interact. energy: -0.915
local terms energy: -480.893307
where:
bonds (distance) C4'-P energy: -88.594
bonds (distance) P-C4' energy: -87.363
flat angles C4'-P-C4' energy: -104.982
flat angles P-C4'-P energy: -64.866
tors. eta vs tors. theta energy: -135.088
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: 5
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -1262.854954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.854954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.144890 (E_RNA)
where:
Base-Base interactions energy: -814.561
where: short stacking energy: -333.097
Base-Backbone interact. energy: -1.553
local terms energy: -448.030234
where:
bonds (distance) C4'-P energy: -91.208
bonds (distance) P-C4' energy: -90.863
flat angles C4'-P-C4' energy: -103.865
flat angles P-C4'-P energy: -68.164
tors. eta vs tors. theta energy: -93.930
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: 7, replica: 6
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -1250.064770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.064770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.404017 (E_RNA)
where:
Base-Base interactions energy: -827.419
where: short stacking energy: -346.887
Base-Backbone interact. energy: -1.646
local terms energy: -423.338781
where:
bonds (distance) C4'-P energy: -89.461
bonds (distance) P-C4' energy: -75.881
flat angles C4'-P-C4' energy: -84.465
flat angles P-C4'-P energy: -59.691
tors. eta vs tors. theta energy: -113.841
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: 8, replica: 4
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -1205.390539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.390539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.703781 (E_RNA)
where:
Base-Base interactions energy: -795.683
where: short stacking energy: -339.234
Base-Backbone interact. energy: -0.703
local terms energy: -410.317660
where:
bonds (distance) C4'-P energy: -88.064
bonds (distance) P-C4' energy: -85.403
flat angles C4'-P-C4' energy: -88.987
flat angles P-C4'-P energy: -58.256
tors. eta vs tors. theta energy: -89.609
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: 9, replica: 9
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -1072.612426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.612426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.994257 (E_RNA)
where:
Base-Base interactions energy: -729.672
where: short stacking energy: -308.833
Base-Backbone interact. energy: -1.840
local terms energy: -343.481873
where:
bonds (distance) C4'-P energy: -66.004
bonds (distance) P-C4' energy: -65.432
flat angles C4'-P-C4' energy: -84.430
flat angles P-C4'-P energy: -49.009
tors. eta vs tors. theta energy: -78.606
Dist. restrs. and SS energy: 2.382 (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: 8
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -1008.438529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.438529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.796679 (E_RNA)
where:
Base-Base interactions energy: -675.495
where: short stacking energy: -278.187
Base-Backbone interact. energy: -0.107
local terms energy: -335.194747
where:
bonds (distance) C4'-P energy: -80.635
bonds (distance) P-C4' energy: -74.794
flat angles C4'-P-C4' energy: -72.535
flat angles P-C4'-P energy: -47.035
tors. eta vs tors. theta energy: -60.196
Dist. restrs. and SS energy: 2.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -1770.851854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1770.851854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1771.405954 (E_RNA)
where:
Base-Base interactions energy: -1229.752
where: short stacking energy: -508.403
Base-Backbone interact. energy: -5.312
local terms energy: -536.341377
where:
bonds (distance) C4'-P energy: -100.023
bonds (distance) P-C4' energy: -105.873
flat angles C4'-P-C4' energy: -109.948
flat angles P-C4'-P energy: -67.650
tors. eta vs tors. theta energy: -152.848
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -1684.974340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.974340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.170447 (E_RNA)
where:
Base-Base interactions energy: -1171.411
where: short stacking energy: -508.265
Base-Backbone interact. energy: -1.731
local terms energy: -513.028874
where:
bonds (distance) C4'-P energy: -83.623
bonds (distance) P-C4' energy: -91.588
flat angles C4'-P-C4' energy: -106.445
flat angles P-C4'-P energy: -73.079
tors. eta vs tors. theta energy: -158.294
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: 3, replica: 7
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -1582.640456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.640456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.064484 (E_RNA)
where:
Base-Base interactions energy: -1079.199
where: short stacking energy: -466.843
Base-Backbone interact. energy: 0.253
local terms energy: -504.118979
where:
bonds (distance) C4'-P energy: -101.567
bonds (distance) P-C4' energy: -76.568
flat angles C4'-P-C4' energy: -111.211
flat angles P-C4'-P energy: -70.701
tors. eta vs tors. theta energy: -144.072
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -1519.306479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1519.306479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.293146 (E_RNA)
where:
Base-Base interactions energy: -1049.176
where: short stacking energy: -432.284
Base-Backbone interact. energy: -4.520
local terms energy: -467.597683
where:
bonds (distance) C4'-P energy: -80.713
bonds (distance) P-C4' energy: -98.656
flat angles C4'-P-C4' energy: -97.569
flat angles P-C4'-P energy: -62.842
tors. eta vs tors. theta energy: -127.817
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: 5, replica: 3
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -1468.219622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1468.219622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1469.307845 (E_RNA)
where:
Base-Base interactions energy: -993.861
where: short stacking energy: -412.280
Base-Backbone interact. energy: -2.212
local terms energy: -473.235191
where:
bonds (distance) C4'-P energy: -91.746
bonds (distance) P-C4' energy: -82.263
flat angles C4'-P-C4' energy: -98.431
flat angles P-C4'-P energy: -77.289
tors. eta vs tors. theta energy: -123.506
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: 6, replica: 6
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -1301.980870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.980870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.431855 (E_RNA)
where:
Base-Base interactions energy: -853.630
where: short stacking energy: -384.806
Base-Backbone interact. energy: 1.905
local terms energy: -452.706895
where:
bonds (distance) C4'-P energy: -91.503
bonds (distance) P-C4' energy: -77.156
flat angles C4'-P-C4' energy: -100.042
flat angles P-C4'-P energy: -66.742
tors. eta vs tors. theta energy: -117.263
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: 7, replica: 5
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -1246.655377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.655377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.493546 (E_RNA)
where:
Base-Base interactions energy: -834.775
where: short stacking energy: -340.967
Base-Backbone interact. energy: -2.089
local terms energy: -411.630355
where:
bonds (distance) C4'-P energy: -76.728
bonds (distance) P-C4' energy: -91.590
flat angles C4'-P-C4' energy: -91.432
flat angles P-C4'-P energy: -59.831
tors. eta vs tors. theta energy: -92.049
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -1137.295709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.295709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.515681 (E_RNA)
where:
Base-Base interactions energy: -742.806
where: short stacking energy: -327.494
Base-Backbone interact. energy: -1.762
local terms energy: -393.947806
where:
bonds (distance) C4'-P energy: -80.476
bonds (distance) P-C4' energy: -83.668
flat angles C4'-P-C4' energy: -80.148
flat angles P-C4'-P energy: -58.188
tors. eta vs tors. theta energy: -91.468
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: 325
Temperature: 1.300000
Total energy: -1150.533097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.533097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.832811 (E_RNA)
where:
Base-Base interactions energy: -774.946
where: short stacking energy: -296.999
Base-Backbone interact. energy: 0.738
local terms energy: -378.625164
where:
bonds (distance) C4'-P energy: -69.549
bonds (distance) P-C4' energy: -77.713
flat angles C4'-P-C4' energy: -83.612
flat angles P-C4'-P energy: -63.301
tors. eta vs tors. theta energy: -84.449
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: 8
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -1005.858483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.858483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.349818 (E_RNA)
where:
Base-Base interactions energy: -673.797
where: short stacking energy: -286.391
Base-Backbone interact. energy: -1.235
local terms energy: -332.317964
where:
bonds (distance) C4'-P energy: -79.299
bonds (distance) P-C4' energy: -61.113
flat angles C4'-P-C4' energy: -69.270
flat angles P-C4'-P energy: -48.570
tors. eta vs tors. theta energy: -74.066
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: 1, replica: 10
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1764.483798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1764.483798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1765.389523 (E_RNA)
where:
Base-Base interactions energy: -1226.887
where: short stacking energy: -506.311
Base-Backbone interact. energy: -3.486
local terms energy: -535.017022
where:
bonds (distance) C4'-P energy: -97.917
bonds (distance) P-C4' energy: -106.906
flat angles C4'-P-C4' energy: -111.748
flat angles P-C4'-P energy: -63.919
tors. eta vs tors. theta energy: -154.527
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -1687.449175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.449175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1687.925847 (E_RNA)
where:
Base-Base interactions energy: -1155.137
where: short stacking energy: -506.747
Base-Backbone interact. energy: -0.094
local terms energy: -532.694643
where:
bonds (distance) C4'-P energy: -92.553
bonds (distance) P-C4' energy: -104.775
flat angles C4'-P-C4' energy: -107.663
flat angles P-C4'-P energy: -75.974
tors. eta vs tors. theta energy: -151.729
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -1625.760775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.760775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.993387 (E_RNA)
where:
Base-Base interactions energy: -1105.297
where: short stacking energy: -477.299
Base-Backbone interact. energy: -2.226
local terms energy: -519.470329
where:
bonds (distance) C4'-P energy: -103.603
bonds (distance) P-C4' energy: -81.385
flat angles C4'-P-C4' energy: -103.135
flat angles P-C4'-P energy: -78.697
tors. eta vs tors. theta energy: -152.650
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: 4, replica: 2
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -1503.942907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.942907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.280922 (E_RNA)
where:
Base-Base interactions energy: -1044.110
where: short stacking energy: -449.698
Base-Backbone interact. energy: -3.765
local terms energy: -457.406105
where:
bonds (distance) C4'-P energy: -81.707
bonds (distance) P-C4' energy: -79.160
flat angles C4'-P-C4' energy: -99.641
flat angles P-C4'-P energy: -68.793
tors. eta vs tors. theta energy: -128.105
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: 5, replica: 3
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -1463.615822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1463.615822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.482511 (E_RNA)
where:
Base-Base interactions energy: -1013.231
where: short stacking energy: -426.073
Base-Backbone interact. energy: -0.636
local terms energy: -450.614971
where:
bonds (distance) C4'-P energy: -90.727
bonds (distance) P-C4' energy: -77.336
flat angles C4'-P-C4' energy: -94.898
flat angles P-C4'-P energy: -62.398
tors. eta vs tors. theta energy: -125.255
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: 6, replica: 6
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -1267.509574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.509574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.201620 (E_RNA)
where:
Base-Base interactions energy: -835.006
where: short stacking energy: -363.105
Base-Backbone interact. energy: 0.655
local terms energy: -434.850325
where:
bonds (distance) C4'-P energy: -85.725
bonds (distance) P-C4' energy: -94.415
flat angles C4'-P-C4' energy: -98.775
flat angles P-C4'-P energy: -55.405
tors. eta vs tors. theta energy: -100.530
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: 7, replica: 5
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -1229.162548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.162548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.647347 (E_RNA)
where:
Base-Base interactions energy: -816.743
where: short stacking energy: -359.474
Base-Backbone interact. energy: 1.395
local terms energy: -414.299778
where:
bonds (distance) C4'-P energy: -63.729
bonds (distance) P-C4' energy: -93.498
flat angles C4'-P-C4' energy: -100.713
flat angles P-C4'-P energy: -52.418
tors. eta vs tors. theta energy: -103.941
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -1168.573914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.573914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.198996 (E_RNA)
where:
Base-Base interactions energy: -753.700
where: short stacking energy: -343.393
Base-Backbone interact. energy: -0.189
local terms energy: -415.309771
where:
bonds (distance) C4'-P energy: -74.401
bonds (distance) P-C4' energy: -87.043
flat angles C4'-P-C4' energy: -93.153
flat angles P-C4'-P energy: -68.825
tors. eta vs tors. theta energy: -91.888
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: 9, replica: 4
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -1171.333028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.333028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.800120 (E_RNA)
where:
Base-Base interactions energy: -761.397
where: short stacking energy: -308.273
Base-Backbone interact. energy: 1.498
local terms energy: -412.900525
where:
bonds (distance) C4'-P energy: -93.316
bonds (distance) P-C4' energy: -96.142
flat angles C4'-P-C4' energy: -84.908
flat angles P-C4'-P energy: -63.899
tors. eta vs tors. theta energy: -74.635
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: 10, replica: 8
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -1016.647352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.647352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.757238 (E_RNA)
where:
Base-Base interactions energy: -681.601
where: short stacking energy: -291.709
Base-Backbone interact. energy: 4.917
local terms energy: -342.072677
where:
bonds (distance) C4'-P energy: -83.095
bonds (distance) P-C4' energy: -66.264
flat angles C4'-P-C4' energy: -86.160
flat angles P-C4'-P energy: -42.364
tors. eta vs tors. theta energy: -64.189
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: 1, replica: 10
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -1765.694753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1765.694753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1767.554918 (E_RNA)
where:
Base-Base interactions energy: -1226.908
where: short stacking energy: -512.330
Base-Backbone interact. energy: -4.490
local terms energy: -536.156424
where:
bonds (distance) C4'-P energy: -98.809
bonds (distance) P-C4' energy: -94.788
flat angles C4'-P-C4' energy: -105.364
flat angles P-C4'-P energy: -77.308
tors. eta vs tors. theta energy: -159.888
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: 2, replica: 1
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -1655.906153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.906153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.665286 (E_RNA)
where:
Base-Base interactions energy: -1140.306
where: short stacking energy: -492.567
Base-Backbone interact. energy: -1.302
local terms energy: -516.057081
where:
bonds (distance) C4'-P energy: -95.947
bonds (distance) P-C4' energy: -83.334
flat angles C4'-P-C4' energy: -106.436
flat angles P-C4'-P energy: -76.955
tors. eta vs tors. theta energy: -153.384
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: 3, replica: 7
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -1606.134493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1606.134493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.106282 (E_RNA)
where:
Base-Base interactions energy: -1099.766
where: short stacking energy: -477.854
Base-Backbone interact. energy: -2.463
local terms energy: -504.877361
where:
bonds (distance) C4'-P energy: -77.863
bonds (distance) P-C4' energy: -96.194
flat angles C4'-P-C4' energy: -108.012
flat angles P-C4'-P energy: -71.853
tors. eta vs tors. theta energy: -150.955
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: 3
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -1485.023061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.023061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.707133 (E_RNA)
where:
Base-Base interactions energy: -1025.970
where: short stacking energy: -430.738
Base-Backbone interact. energy: -1.334
local terms energy: -458.403511
where:
bonds (distance) C4'-P energy: -81.837
bonds (distance) P-C4' energy: -91.338
flat angles C4'-P-C4' energy: -104.606
flat angles P-C4'-P energy: -63.244
tors. eta vs tors. theta energy: -117.379
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -1481.491255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1481.491255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1482.773878 (E_RNA)
where:
Base-Base interactions energy: -1011.809
where: short stacking energy: -417.290
Base-Backbone interact. energy: -3.207
local terms energy: -467.757780
where:
bonds (distance) C4'-P energy: -75.305
bonds (distance) P-C4' energy: -83.558
flat angles C4'-P-C4' energy: -108.201
flat angles P-C4'-P energy: -68.084
tors. eta vs tors. theta energy: -132.610
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: 5
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -1262.418394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.418394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.209986 (E_RNA)
where:
Base-Base interactions energy: -842.052
where: short stacking energy: -388.990
Base-Backbone interact. energy: -0.648
local terms energy: -420.510206
where:
bonds (distance) C4'-P energy: -62.581
bonds (distance) P-C4' energy: -86.492
flat angles C4'-P-C4' energy: -97.446
flat angles P-C4'-P energy: -58.119
tors. eta vs tors. theta energy: -115.871
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -1269.492178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.492178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.187707 (E_RNA)
where:
Base-Base interactions energy: -860.894
where: short stacking energy: -376.618
Base-Backbone interact. energy: -0.372
local terms energy: -408.921920
where:
bonds (distance) C4'-P energy: -62.361
bonds (distance) P-C4' energy: -83.772
flat angles C4'-P-C4' energy: -88.928
flat angles P-C4'-P energy: -74.828
tors. eta vs tors. theta energy: -99.033
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: 8, replica: 4
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -1195.488226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.488226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.575553 (E_RNA)
where:
Base-Base interactions energy: -811.867
where: short stacking energy: -352.079
Base-Backbone interact. energy: -1.555
local terms energy: -383.153347
where:
bonds (distance) C4'-P energy: -78.440
bonds (distance) P-C4' energy: -78.548
flat angles C4'-P-C4' energy: -86.049
flat angles P-C4'-P energy: -53.454
tors. eta vs tors. theta energy: -86.662
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -1109.854021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.854021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.548446 (E_RNA)
where:
Base-Base interactions energy: -725.165
where: short stacking energy: -320.920
Base-Backbone interact. energy: 0.400
local terms energy: -386.782683
where:
bonds (distance) C4'-P energy: -78.376
bonds (distance) P-C4' energy: -72.333
flat angles C4'-P-C4' energy: -103.300
flat angles P-C4'-P energy: -49.621
tors. eta vs tors. theta energy: -83.152
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: 10, replica: 8
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -1021.330853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.330853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.448842 (E_RNA)
where:
Base-Base interactions energy: -644.919
where: short stacking energy: -272.173
Base-Backbone interact. energy: 3.053
local terms energy: -381.582591
where:
bonds (distance) C4'-P energy: -77.873
bonds (distance) P-C4' energy: -80.243
flat angles C4'-P-C4' energy: -94.100
flat angles P-C4'-P energy: -53.186
tors. eta vs tors. theta energy: -76.181
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: 1, replica: 10
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -1744.800672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1744.800672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1745.658758 (E_RNA)
where:
Base-Base interactions energy: -1198.401
where: short stacking energy: -513.601
Base-Backbone interact. energy: -2.245
local terms energy: -545.012368
where:
bonds (distance) C4'-P energy: -98.839
bonds (distance) P-C4' energy: -97.771
flat angles C4'-P-C4' energy: -107.387
flat angles P-C4'-P energy: -84.597
tors. eta vs tors. theta energy: -156.418
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: 1
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -1666.766399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.766399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.523363 (E_RNA)
where:
Base-Base interactions energy: -1156.154
where: short stacking energy: -496.321
Base-Backbone interact. energy: 0.548
local terms energy: -511.917150
where:
bonds (distance) C4'-P energy: -89.321
bonds (distance) P-C4' energy: -89.315
flat angles C4'-P-C4' energy: -102.233
flat angles P-C4'-P energy: -77.419
tors. eta vs tors. theta energy: -153.629
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: 3, replica: 7
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -1638.948820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.948820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.789036 (E_RNA)
where:
Base-Base interactions energy: -1117.338
where: short stacking energy: -474.694
Base-Backbone interact. energy: -2.955
local terms energy: -520.495956
where:
bonds (distance) C4'-P energy: -88.086
bonds (distance) P-C4' energy: -98.836
flat angles C4'-P-C4' energy: -111.807
flat angles P-C4'-P energy: -71.749
tors. eta vs tors. theta energy: -150.018
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: 4, replica: 3
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -1505.482421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1505.482421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1506.492619 (E_RNA)
where:
Base-Base interactions energy: -1022.541
where: short stacking energy: -430.402
Base-Backbone interact. energy: 0.864
local terms energy: -484.815145
where:
bonds (distance) C4'-P energy: -90.755
bonds (distance) P-C4' energy: -92.567
flat angles C4'-P-C4' energy: -100.818
flat angles P-C4'-P energy: -70.434
tors. eta vs tors. theta energy: -130.241
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: 2
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -1496.818706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1496.818706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.007373 (E_RNA)
where:
Base-Base interactions energy: -1029.077
where: short stacking energy: -434.210
Base-Backbone interact. energy: -0.275
local terms energy: -468.655313
where:
bonds (distance) C4'-P energy: -95.840
bonds (distance) P-C4' energy: -76.359
flat angles C4'-P-C4' energy: -95.782
flat angles P-C4'-P energy: -67.173
tors. eta vs tors. theta energy: -133.502
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: 5
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -1272.952083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.952083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.638273 (E_RNA)
where:
Base-Base interactions energy: -850.114
where: short stacking energy: -352.743
Base-Backbone interact. energy: 2.849
local terms energy: -426.373575
where:
bonds (distance) C4'-P energy: -75.696
bonds (distance) P-C4' energy: -102.364
flat angles C4'-P-C4' energy: -91.411
flat angles P-C4'-P energy: -54.183
tors. eta vs tors. theta energy: -102.720
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: 7, replica: 4
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -1268.442190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.442190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.706613 (E_RNA)
where:
Base-Base interactions energy: -852.535
where: short stacking energy: -364.551
Base-Backbone interact. energy: -0.731
local terms energy: -416.440836
where:
bonds (distance) C4'-P energy: -78.145
bonds (distance) P-C4' energy: -85.222
flat angles C4'-P-C4' energy: -92.913
flat angles P-C4'-P energy: -46.280
tors. eta vs tors. theta energy: -113.881
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: 8, replica: 6
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -1236.536657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.536657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.677255 (E_RNA)
where:
Base-Base interactions energy: -828.132
where: short stacking energy: -349.890
Base-Backbone interact. energy: 0.838
local terms energy: -410.383536
where:
bonds (distance) C4'-P energy: -85.653
bonds (distance) P-C4' energy: -76.809
flat angles C4'-P-C4' energy: -87.817
flat angles P-C4'-P energy: -63.195
tors. eta vs tors. theta energy: -96.911
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: 8
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -1092.093311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.093311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.249979 (E_RNA)
where:
Base-Base interactions energy: -733.289
where: short stacking energy: -308.105
Base-Backbone interact. energy: 0.340
local terms energy: -362.300635
where:
bonds (distance) C4'-P energy: -75.995
bonds (distance) P-C4' energy: -79.563
flat angles C4'-P-C4' energy: -87.492
flat angles P-C4'-P energy: -44.537
tors. eta vs tors. theta energy: -74.714
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -1075.405431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.405431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.068218 (E_RNA)
where:
Base-Base interactions energy: -709.535
where: short stacking energy: -296.261
Base-Backbone interact. energy: -1.068
local terms energy: -366.465895
where:
bonds (distance) C4'-P energy: -75.992
bonds (distance) P-C4' energy: -86.170
flat angles C4'-P-C4' energy: -72.767
flat angles P-C4'-P energy: -57.641
tors. eta vs tors. theta energy: -73.896
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: 1, replica: 10
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -1782.304585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1782.304585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1782.774031 (E_RNA)
where:
Base-Base interactions energy: -1231.319
where: short stacking energy: -503.329
Base-Backbone interact. energy: -3.310
local terms energy: -548.145277
where:
bonds (distance) C4'-P energy: -103.926
bonds (distance) P-C4' energy: -92.263
flat angles C4'-P-C4' energy: -109.823
flat angles P-C4'-P energy: -80.573
tors. eta vs tors. theta energy: -161.560
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -1695.943983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.943983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1696.620431 (E_RNA)
where:
Base-Base interactions energy: -1172.411
where: short stacking energy: -501.693
Base-Backbone interact. energy: -1.508
local terms energy: -522.701152
where:
bonds (distance) C4'-P energy: -93.375
bonds (distance) P-C4' energy: -101.064
flat angles C4'-P-C4' energy: -106.831
flat angles P-C4'-P energy: -73.675
tors. eta vs tors. theta energy: -147.756
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: 3, replica: 7
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -1621.447616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.447616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.858872 (E_RNA)
where:
Base-Base interactions energy: -1108.337
where: short stacking energy: -496.978
Base-Backbone interact. energy: 0.820
local terms energy: -515.341634
where:
bonds (distance) C4'-P energy: -85.880
bonds (distance) P-C4' energy: -104.339
flat angles C4'-P-C4' energy: -102.292
flat angles P-C4'-P energy: -65.082
tors. eta vs tors. theta energy: -157.749
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -1550.526482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.526482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.121032 (E_RNA)
where:
Base-Base interactions energy: -1050.262
where: short stacking energy: -471.253
Base-Backbone interact. energy: -1.009
local terms energy: -499.850145
where:
bonds (distance) C4'-P energy: -88.297
bonds (distance) P-C4' energy: -91.251
flat angles C4'-P-C4' energy: -110.501
flat angles P-C4'-P energy: -63.696
tors. eta vs tors. theta energy: -146.105
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: 3
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -1464.315941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1464.315941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1465.673546 (E_RNA)
where:
Base-Base interactions energy: -1002.283
where: short stacking energy: -427.416
Base-Backbone interact. energy: -1.272
local terms energy: -462.118791
where:
bonds (distance) C4'-P energy: -91.950
bonds (distance) P-C4' energy: -86.018
flat angles C4'-P-C4' energy: -91.574
flat angles P-C4'-P energy: -60.966
tors. eta vs tors. theta energy: -131.610
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: 6, replica: 4
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -1290.751824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.751824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.505687 (E_RNA)
where:
Base-Base interactions energy: -870.660
where: short stacking energy: -398.816
Base-Backbone interact. energy: -1.491
local terms energy: -419.354617
where:
bonds (distance) C4'-P energy: -73.563
bonds (distance) P-C4' energy: -86.150
flat angles C4'-P-C4' energy: -89.877
flat angles P-C4'-P energy: -50.614
tors. eta vs tors. theta energy: -119.150
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: 7, replica: 5
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -1211.157545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.157545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.895655 (E_RNA)
where:
Base-Base interactions energy: -814.803
where: short stacking energy: -341.060
Base-Backbone interact. energy: -0.088
local terms energy: -398.004515
where:
bonds (distance) C4'-P energy: -77.278
bonds (distance) P-C4' energy: -92.863
flat angles C4'-P-C4' energy: -90.529
flat angles P-C4'-P energy: -54.177
tors. eta vs tors. theta energy: -83.158
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -1200.149569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.149569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.718830 (E_RNA)
where:
Base-Base interactions energy: -808.345
where: short stacking energy: -333.307
Base-Backbone interact. energy: -0.485
local terms energy: -392.888996
where:
bonds (distance) C4'-P energy: -87.974
bonds (distance) P-C4' energy: -84.633
flat angles C4'-P-C4' energy: -81.134
flat angles P-C4'-P energy: -51.454
tors. eta vs tors. theta energy: -87.693
Dist. restrs. and SS energy: 1.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -1143.491172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.491172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.744798 (E_RNA)
where:
Base-Base interactions energy: -763.014
where: short stacking energy: -331.089
Base-Backbone interact. energy: 0.034
local terms energy: -381.765260
where:
bonds (distance) C4'-P energy: -73.163
bonds (distance) P-C4' energy: -72.428
flat angles C4'-P-C4' energy: -87.904
flat angles P-C4'-P energy: -52.234
tors. eta vs tors. theta energy: -96.037
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: 10, replica: 9
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -1046.989063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.989063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.910005 (E_RNA)
where:
Base-Base interactions energy: -684.878
where: short stacking energy: -284.500
Base-Backbone interact. energy: 1.501
local terms energy: -364.532968
where:
bonds (distance) C4'-P energy: -65.423
bonds (distance) P-C4' energy: -85.868
flat angles C4'-P-C4' energy: -81.425
flat angles P-C4'-P energy: -44.549
tors. eta vs tors. theta energy: -87.268
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1747.058604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.058604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.426748 (E_RNA)
where:
Base-Base interactions energy: -1221.654
where: short stacking energy: -502.582
Base-Backbone interact. energy: -0.878
local terms energy: -524.895379
where:
bonds (distance) C4'-P energy: -104.054
bonds (distance) P-C4' energy: -84.995
flat angles C4'-P-C4' energy: -105.027
flat angles P-C4'-P energy: -80.547
tors. eta vs tors. theta energy: -150.273
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: 10
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -1713.300360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1713.300360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1713.980546 (E_RNA)
where:
Base-Base interactions energy: -1188.706
where: short stacking energy: -490.816
Base-Backbone interact. energy: -5.389
local terms energy: -519.885238
where:
bonds (distance) C4'-P energy: -86.335
bonds (distance) P-C4' energy: -93.888
flat angles C4'-P-C4' energy: -107.936
flat angles P-C4'-P energy: -78.602
tors. eta vs tors. theta energy: -153.125
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -1647.112541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.112541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.449726 (E_RNA)
where:
Base-Base interactions energy: -1116.578
where: short stacking energy: -507.431
Base-Backbone interact. energy: -1.832
local terms energy: -530.040511
where:
bonds (distance) C4'-P energy: -88.245
bonds (distance) P-C4' energy: -90.083
flat angles C4'-P-C4' energy: -120.520
flat angles P-C4'-P energy: -66.240
tors. eta vs tors. theta energy: -164.953
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: 2
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -1532.186602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.186602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.390473 (E_RNA)
where:
Base-Base interactions energy: -1038.519
where: short stacking energy: -448.373
Base-Backbone interact. energy: -2.443
local terms energy: -492.427876
where:
bonds (distance) C4'-P energy: -102.359
bonds (distance) P-C4' energy: -79.854
flat angles C4'-P-C4' energy: -104.806
flat angles P-C4'-P energy: -68.336
tors. eta vs tors. theta energy: -137.074
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: 3
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -1476.365525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1476.365525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1477.020251 (E_RNA)
where:
Base-Base interactions energy: -1024.959
where: short stacking energy: -432.112
Base-Backbone interact. energy: 0.902
local terms energy: -452.963629
where:
bonds (distance) C4'-P energy: -76.889
bonds (distance) P-C4' energy: -84.648
flat angles C4'-P-C4' energy: -95.926
flat angles P-C4'-P energy: -58.341
tors. eta vs tors. theta energy: -137.160
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: 6, replica: 4
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -1282.641534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.641534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.601884 (E_RNA)
where:
Base-Base interactions energy: -894.171
where: short stacking energy: -399.448
Base-Backbone interact. energy: 0.882
local terms energy: -390.313263
where:
bonds (distance) C4'-P energy: -68.026
bonds (distance) P-C4' energy: -82.102
flat angles C4'-P-C4' energy: -88.176
flat angles P-C4'-P energy: -48.410
tors. eta vs tors. theta energy: -103.598
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: 5
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -1229.873960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.873960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.769448 (E_RNA)
where:
Base-Base interactions energy: -825.291
where: short stacking energy: -350.459
Base-Backbone interact. energy: -0.452
local terms energy: -406.025937
where:
bonds (distance) C4'-P energy: -81.046
bonds (distance) P-C4' energy: -71.537
flat angles C4'-P-C4' energy: -100.786
flat angles P-C4'-P energy: -52.814
tors. eta vs tors. theta energy: -99.843
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: 8, replica: 6
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -1224.598920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.598920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.651771 (E_RNA)
where:
Base-Base interactions energy: -814.220
where: short stacking energy: -332.017
Base-Backbone interact. energy: -0.089
local terms energy: -411.343162
where:
bonds (distance) C4'-P energy: -75.926
bonds (distance) P-C4' energy: -90.003
flat angles C4'-P-C4' energy: -89.997
flat angles P-C4'-P energy: -67.006
tors. eta vs tors. theta energy: -88.411
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: 9, replica: 8
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -1116.032422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.032422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.074376 (E_RNA)
where:
Base-Base interactions energy: -742.722
where: short stacking energy: -309.810
Base-Backbone interact. energy: -2.290
local terms energy: -375.062227
where:
bonds (distance) C4'-P energy: -68.484
bonds (distance) P-C4' energy: -84.356
flat angles C4'-P-C4' energy: -86.399
flat angles P-C4'-P energy: -45.940
tors. eta vs tors. theta energy: -89.884
Dist. restrs. and SS energy: 4.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -1044.811115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.811115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.931164 (E_RNA)
where:
Base-Base interactions energy: -697.102
where: short stacking energy: -288.359
Base-Backbone interact. energy: -0.783
local terms energy: -349.046938
where:
bonds (distance) C4'-P energy: -69.542
bonds (distance) P-C4' energy: -79.407
flat angles C4'-P-C4' energy: -67.661
flat angles P-C4'-P energy: -51.273
tors. eta vs tors. theta energy: -81.164
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: 1, replica: 1
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -1739.201130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1739.201130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1740.661611 (E_RNA)
where:
Base-Base interactions energy: -1205.987
where: short stacking energy: -509.458
Base-Backbone interact. energy: -0.690
local terms energy: -533.985231
where:
bonds (distance) C4'-P energy: -90.509
bonds (distance) P-C4' energy: -96.742
flat angles C4'-P-C4' energy: -111.232
flat angles P-C4'-P energy: -76.679
tors. eta vs tors. theta energy: -158.824
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: 10
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -1705.803969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1705.803969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.752304 (E_RNA)
where:
Base-Base interactions energy: -1192.100
where: short stacking energy: -488.470
Base-Backbone interact. energy: -1.698
local terms energy: -512.953440
where:
bonds (distance) C4'-P energy: -79.402
bonds (distance) P-C4' energy: -94.278
flat angles C4'-P-C4' energy: -105.120
flat angles P-C4'-P energy: -77.005
tors. eta vs tors. theta energy: -157.148
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: 7
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -1649.091368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1649.091368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1650.801218 (E_RNA)
where:
Base-Base interactions energy: -1136.724
where: short stacking energy: -481.853
Base-Backbone interact. energy: -0.945
local terms energy: -513.132573
where:
bonds (distance) C4'-P energy: -81.998
bonds (distance) P-C4' energy: -89.238
flat angles C4'-P-C4' energy: -103.144
flat angles P-C4'-P energy: -78.927
tors. eta vs tors. theta energy: -159.826
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: 4, replica: 2
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -1522.954461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.954461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.146387 (E_RNA)
where:
Base-Base interactions energy: -1043.549
where: short stacking energy: -455.270
Base-Backbone interact. energy: -2.191
local terms energy: -478.405740
where:
bonds (distance) C4'-P energy: -86.866
bonds (distance) P-C4' energy: -93.918
flat angles C4'-P-C4' energy: -100.522
flat angles P-C4'-P energy: -58.659
tors. eta vs tors. theta energy: -138.441
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -1452.935368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1452.935368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1454.584957 (E_RNA)
where:
Base-Base interactions energy: -975.870
where: short stacking energy: -419.206
Base-Backbone interact. energy: -0.139
local terms energy: -478.576781
where:
bonds (distance) C4'-P energy: -82.263
bonds (distance) P-C4' energy: -92.162
flat angles C4'-P-C4' energy: -107.046
flat angles P-C4'-P energy: -65.834
tors. eta vs tors. theta energy: -131.273
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: 4
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -1292.872177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.872177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.517880 (E_RNA)
where:
Base-Base interactions energy: -859.648
where: short stacking energy: -375.479
Base-Backbone interact. energy: -4.590
local terms energy: -430.279300
where:
bonds (distance) C4'-P energy: -93.135
bonds (distance) P-C4' energy: -75.904
flat angles C4'-P-C4' energy: -99.605
flat angles P-C4'-P energy: -55.907
tors. eta vs tors. theta energy: -105.729
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: 7, replica: 5
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -1233.807003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.807003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.987615 (E_RNA)
where:
Base-Base interactions energy: -806.506
where: short stacking energy: -337.395
Base-Backbone interact. energy: -1.269
local terms energy: -427.212305
where:
bonds (distance) C4'-P energy: -83.641
bonds (distance) P-C4' energy: -87.388
flat angles C4'-P-C4' energy: -97.168
flat angles P-C4'-P energy: -68.113
tors. eta vs tors. theta energy: -90.901
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -1167.677943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.677943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.757185 (E_RNA)
where:
Base-Base interactions energy: -788.131
where: short stacking energy: -317.408
Base-Backbone interact. energy: 1.753
local terms energy: -382.379047
where:
bonds (distance) C4'-P energy: -72.639
bonds (distance) P-C4' energy: -83.697
flat angles C4'-P-C4' energy: -92.012
flat angles P-C4'-P energy: -51.555
tors. eta vs tors. theta energy: -82.476
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: 9, replica: 8
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -1061.824364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.824364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.261511 (E_RNA)
where:
Base-Base interactions energy: -704.166
where: short stacking energy: -294.329
Base-Backbone interact. energy: 0.424
local terms energy: -360.519850
where:
bonds (distance) C4'-P energy: -70.123
bonds (distance) P-C4' energy: -87.258
flat angles C4'-P-C4' energy: -71.895
flat angles P-C4'-P energy: -60.853
tors. eta vs tors. theta energy: -70.391
Dist. restrs. and SS energy: 2.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -1055.588178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.588178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.515645 (E_RNA)
where:
Base-Base interactions energy: -703.443
where: short stacking energy: -302.771
Base-Backbone interact. energy: 12.005
local terms energy: -365.077182
where:
bonds (distance) C4'-P energy: -73.440
bonds (distance) P-C4' energy: -75.936
flat angles C4'-P-C4' energy: -82.335
flat angles P-C4'-P energy: -59.977
tors. eta vs tors. theta energy: -73.390
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: 1, replica: 1
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -1737.680509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1737.680509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1738.926573 (E_RNA)
where:
Base-Base interactions energy: -1205.574
where: short stacking energy: -503.436
Base-Backbone interact. energy: -0.164
local terms energy: -533.188512
where:
bonds (distance) C4'-P energy: -99.738
bonds (distance) P-C4' energy: -94.137
flat angles C4'-P-C4' energy: -109.652
flat angles P-C4'-P energy: -71.614
tors. eta vs tors. theta energy: -158.047
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: 2, replica: 10
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -1721.339775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1721.339775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1721.774696 (E_RNA)
where:
Base-Base interactions energy: -1194.780
where: short stacking energy: -511.962
Base-Backbone interact. energy: -1.355
local terms energy: -525.639536
where:
bonds (distance) C4'-P energy: -93.331
bonds (distance) P-C4' energy: -109.109
flat angles C4'-P-C4' energy: -105.828
flat angles P-C4'-P energy: -61.519
tors. eta vs tors. theta energy: -155.853
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -1643.233115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1643.233115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1644.454721 (E_RNA)
where:
Base-Base interactions energy: -1116.695
where: short stacking energy: -481.128
Base-Backbone interact. energy: -1.581
local terms energy: -526.178264
where:
bonds (distance) C4'-P energy: -106.844
bonds (distance) P-C4' energy: -104.798
flat angles C4'-P-C4' energy: -100.502
flat angles P-C4'-P energy: -59.268
tors. eta vs tors. theta energy: -154.766
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: 4, replica: 2
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -1548.410491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1548.410491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.189076 (E_RNA)
where:
Base-Base interactions energy: -1077.097
where: short stacking energy: -471.227
Base-Backbone interact. energy: -2.599
local terms energy: -469.493588
where:
bonds (distance) C4'-P energy: -69.328
bonds (distance) P-C4' energy: -93.731
flat angles C4'-P-C4' energy: -98.633
flat angles P-C4'-P energy: -63.232
tors. eta vs tors. theta energy: -144.569
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: 5, replica: 3
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -1430.990739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.990739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1431.966950 (E_RNA)
where:
Base-Base interactions energy: -977.484
where: short stacking energy: -401.856
Base-Backbone interact. energy: 0.309
local terms energy: -454.792204
where:
bonds (distance) C4'-P energy: -80.274
bonds (distance) P-C4' energy: -99.378
flat angles C4'-P-C4' energy: -102.860
flat angles P-C4'-P energy: -60.952
tors. eta vs tors. theta energy: -111.328
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: 332
Temperature: 1.150000
Total energy: -1254.343939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.343939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.576082 (E_RNA)
where:
Base-Base interactions energy: -840.211
where: short stacking energy: -345.819
Base-Backbone interact. energy: -0.872
local terms energy: -414.493222
where:
bonds (distance) C4'-P energy: -84.837
bonds (distance) P-C4' energy: -85.248
flat angles C4'-P-C4' energy: -88.414
flat angles P-C4'-P energy: -56.818
tors. eta vs tors. theta energy: -99.176
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -1258.992364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.992364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.762196 (E_RNA)
where:
Base-Base interactions energy: -829.616
where: short stacking energy: -356.882
Base-Backbone interact. energy: -2.350
local terms energy: -427.796089
where:
bonds (distance) C4'-P energy: -91.739
bonds (distance) P-C4' energy: -91.930
flat angles C4'-P-C4' energy: -93.779
flat angles P-C4'-P energy: -53.659
tors. eta vs tors. theta energy: -96.689
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: 332
Temperature: 1.250000
Total energy: -1181.464238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.464238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.478357 (E_RNA)
where:
Base-Base interactions energy: -781.280
where: short stacking energy: -334.417
Base-Backbone interact. energy: 0.062
local terms energy: -402.260990
where:
bonds (distance) C4'-P energy: -69.696
bonds (distance) P-C4' energy: -80.802
flat angles C4'-P-C4' energy: -90.410
flat angles P-C4'-P energy: -62.973
tors. eta vs tors. theta energy: -98.380
Dist. restrs. and SS energy: 2.014 (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: 8
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -1068.056282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.056282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.789891 (E_RNA)
where:
Base-Base interactions energy: -717.870
where: short stacking energy: -297.089
Base-Backbone interact. energy: 2.937
local terms energy: -354.857333
where:
bonds (distance) C4'-P energy: -69.970
bonds (distance) P-C4' energy: -61.058
flat angles C4'-P-C4' energy: -92.426
flat angles P-C4'-P energy: -63.829
tors. eta vs tors. theta energy: -67.574
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -1032.901424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.901424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.251757 (E_RNA)
where:
Base-Base interactions energy: -685.110
where: short stacking energy: -281.117
Base-Backbone interact. energy: -2.001
local terms energy: -347.140626
where:
bonds (distance) C4'-P energy: -60.590
bonds (distance) P-C4' energy: -72.925
flat angles C4'-P-C4' energy: -87.186
flat angles P-C4'-P energy: -52.680
tors. eta vs tors. theta energy: -73.760
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: 1, replica: 1
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1744.340276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1744.340276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1744.898730 (E_RNA)
where:
Base-Base interactions energy: -1199.259
where: short stacking energy: -504.291
Base-Backbone interact. energy: 0.186
local terms energy: -545.826112
where:
bonds (distance) C4'-P energy: -96.360
bonds (distance) P-C4' energy: -96.767
flat angles C4'-P-C4' energy: -105.295
flat angles P-C4'-P energy: -84.937
tors. eta vs tors. theta energy: -162.468
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: 2, replica: 10
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -1719.319212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1719.319212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1720.075202 (E_RNA)
where:
Base-Base interactions energy: -1184.090
where: short stacking energy: -499.857
Base-Backbone interact. energy: -1.745
local terms energy: -534.240487
where:
bonds (distance) C4'-P energy: -90.709
bonds (distance) P-C4' energy: -96.310
flat angles C4'-P-C4' energy: -113.884
flat angles P-C4'-P energy: -72.545
tors. eta vs tors. theta energy: -160.792
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: 7
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -1645.298940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.298940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.187068 (E_RNA)
where:
Base-Base interactions energy: -1142.767
where: short stacking energy: -490.121
Base-Backbone interact. energy: 0.307
local terms energy: -503.727387
where:
bonds (distance) C4'-P energy: -94.447
bonds (distance) P-C4' energy: -91.365
flat angles C4'-P-C4' energy: -111.451
flat angles P-C4'-P energy: -68.990
tors. eta vs tors. theta energy: -137.473
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -1576.922904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1576.922904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.535717 (E_RNA)
where:
Base-Base interactions energy: -1080.223
where: short stacking energy: -468.292
Base-Backbone interact. energy: -2.222
local terms energy: -496.091213
where:
bonds (distance) C4'-P energy: -91.585
bonds (distance) P-C4' energy: -95.074
flat angles C4'-P-C4' energy: -97.946
flat angles P-C4'-P energy: -66.747
tors. eta vs tors. theta energy: -144.740
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: 3
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -1528.738708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.738708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.823219 (E_RNA)
where:
Base-Base interactions energy: -1064.012
where: short stacking energy: -429.951
Base-Backbone interact. energy: 1.407
local terms energy: -467.218440
where:
bonds (distance) C4'-P energy: -88.435
bonds (distance) P-C4' energy: -85.391
flat angles C4'-P-C4' energy: -93.771
flat angles P-C4'-P energy: -64.316
tors. eta vs tors. theta energy: -135.305
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: 4
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -1278.085665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.085665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.879508 (E_RNA)
where:
Base-Base interactions energy: -825.742
where: short stacking energy: -366.224
Base-Backbone interact. energy: -1.507
local terms energy: -452.630267
where:
bonds (distance) C4'-P energy: -93.196
bonds (distance) P-C4' energy: -93.223
flat angles C4'-P-C4' energy: -91.863
flat angles P-C4'-P energy: -71.386
tors. eta vs tors. theta energy: -102.962
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: 7, replica: 5
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -1218.529666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.529666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.294039 (E_RNA)
where:
Base-Base interactions energy: -810.870
where: short stacking energy: -370.476
Base-Backbone interact. energy: 0.256
local terms energy: -408.680587
where:
bonds (distance) C4'-P energy: -78.163
bonds (distance) P-C4' energy: -79.549
flat angles C4'-P-C4' energy: -102.839
flat angles P-C4'-P energy: -54.694
tors. eta vs tors. theta energy: -93.436
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -1201.301556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.301556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.726954 (E_RNA)
where:
Base-Base interactions energy: -810.170
where: short stacking energy: -351.545
Base-Backbone interact. energy: -0.147
local terms energy: -392.409852
where:
bonds (distance) C4'-P energy: -80.991
bonds (distance) P-C4' energy: -82.735
flat angles C4'-P-C4' energy: -73.421
flat angles P-C4'-P energy: -57.291
tors. eta vs tors. theta energy: -97.972
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: 8
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -1104.212333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.212333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.746068 (E_RNA)
where:
Base-Base interactions energy: -733.747
where: short stacking energy: -307.767
Base-Backbone interact. energy: 3.308
local terms energy: -375.307379
where:
bonds (distance) C4'-P energy: -78.506
bonds (distance) P-C4' energy: -78.210
flat angles C4'-P-C4' energy: -88.228
flat angles P-C4'-P energy: -53.542
tors. eta vs tors. theta energy: -76.821
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -1023.579544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.579544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.780643 (E_RNA)
where:
Base-Base interactions energy: -656.220
where: short stacking energy: -265.001
Base-Backbone interact. energy: -2.412
local terms energy: -366.147931
where:
bonds (distance) C4'-P energy: -81.713
bonds (distance) P-C4' energy: -83.559
flat angles C4'-P-C4' energy: -85.741
flat angles P-C4'-P energy: -54.172
tors. eta vs tors. theta energy: -60.963
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: 1, replica: 1
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -1722.359093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1722.359093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1722.862416 (E_RNA)
where:
Base-Base interactions energy: -1202.639
where: short stacking energy: -497.290
Base-Backbone interact. energy: -1.524
local terms energy: -518.699444
where:
bonds (distance) C4'-P energy: -90.034
bonds (distance) P-C4' energy: -94.344
flat angles C4'-P-C4' energy: -105.208
flat angles P-C4'-P energy: -72.687
tors. eta vs tors. theta energy: -156.426
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: 2, replica: 10
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -1710.908015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1710.908015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1711.705096 (E_RNA)
where:
Base-Base interactions energy: -1166.489
where: short stacking energy: -483.213
Base-Backbone interact. energy: -3.298
local terms energy: -541.917910
where:
bonds (distance) C4'-P energy: -97.240
bonds (distance) P-C4' energy: -93.230
flat angles C4'-P-C4' energy: -116.408
flat angles P-C4'-P energy: -76.041
tors. eta vs tors. theta energy: -158.999
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: 3, replica: 7
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -1646.404058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.404058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.034719 (E_RNA)
where:
Base-Base interactions energy: -1113.627
where: short stacking energy: -473.380
Base-Backbone interact. energy: -1.745
local terms energy: -532.662600
where:
bonds (distance) C4'-P energy: -91.711
bonds (distance) P-C4' energy: -96.718
flat angles C4'-P-C4' energy: -105.369
flat angles P-C4'-P energy: -78.804
tors. eta vs tors. theta energy: -160.061
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: 2
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -1551.160852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.160852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.902489 (E_RNA)
where:
Base-Base interactions energy: -1039.446
where: short stacking energy: -439.157
Base-Backbone interact. energy: -2.032
local terms energy: -511.423631
where:
bonds (distance) C4'-P energy: -95.543
bonds (distance) P-C4' energy: -92.493
flat angles C4'-P-C4' energy: -110.923
flat angles P-C4'-P energy: -73.032
tors. eta vs tors. theta energy: -139.433
Dist. restrs. and SS energy: 1.742 (S_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: 334
Temperature: 1.100000
Total energy: -1465.877280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1465.877280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1466.960079 (E_RNA)
where:
Base-Base interactions energy: -996.534
where: short stacking energy: -425.702
Base-Backbone interact. energy: 0.237
local terms energy: -470.663582
where:
bonds (distance) C4'-P energy: -76.272
bonds (distance) P-C4' energy: -79.787
flat angles C4'-P-C4' energy: -106.088
flat angles P-C4'-P energy: -78.661
tors. eta vs tors. theta energy: -129.855
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: 4
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -1317.344846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.344846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.496514 (E_RNA)
where:
Base-Base interactions energy: -873.949
where: short stacking energy: -391.262
Base-Backbone interact. energy: 0.093
local terms energy: -444.640632
where:
bonds (distance) C4'-P energy: -92.677
bonds (distance) P-C4' energy: -83.938
flat angles C4'-P-C4' energy: -103.945
flat angles P-C4'-P energy: -62.016
tors. eta vs tors. theta energy: -102.065
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: 7, replica: 6
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -1252.117294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.117294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.612729 (E_RNA)
where:
Base-Base interactions energy: -830.239
where: short stacking energy: -349.841
Base-Backbone interact. energy: 2.593
local terms energy: -425.966960
where:
bonds (distance) C4'-P energy: -75.241
bonds (distance) P-C4' energy: -76.960
flat angles C4'-P-C4' energy: -104.011
flat angles P-C4'-P energy: -68.264
tors. eta vs tors. theta energy: -101.492
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: 8, replica: 5
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -1222.301709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.301709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.475825 (E_RNA)
where:
Base-Base interactions energy: -793.182
where: short stacking energy: -337.554
Base-Backbone interact. energy: 2.823
local terms energy: -433.116614
where:
bonds (distance) C4'-P energy: -88.234
bonds (distance) P-C4' energy: -96.618
flat angles C4'-P-C4' energy: -76.939
flat angles P-C4'-P energy: -63.023
tors. eta vs tors. theta energy: -108.303
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: 9, replica: 9
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -1079.077676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.077676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.440817 (E_RNA)
where:
Base-Base interactions energy: -700.183
where: short stacking energy: -291.187
Base-Backbone interact. energy: 0.077
local terms energy: -380.335099
where:
bonds (distance) C4'-P energy: -83.437
bonds (distance) P-C4' energy: -68.582
flat angles C4'-P-C4' energy: -84.749
flat angles P-C4'-P energy: -64.864
tors. eta vs tors. theta energy: -78.704
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: 10, replica: 8
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -1064.671996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.671996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.556752 (E_RNA)
where:
Base-Base interactions energy: -699.060
where: short stacking energy: -302.097
Base-Backbone interact. energy: 6.130
local terms energy: -373.627190
where:
bonds (distance) C4'-P energy: -89.447
bonds (distance) P-C4' energy: -88.078
flat angles C4'-P-C4' energy: -66.889
flat angles P-C4'-P energy: -44.161
tors. eta vs tors. theta energy: -85.052
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: 1
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -1707.154231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1707.154231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.754235 (E_RNA)
where:
Base-Base interactions energy: -1164.613
where: short stacking energy: -514.466
Base-Backbone interact. energy: -3.426
local terms energy: -539.715838
where:
bonds (distance) C4'-P energy: -107.390
bonds (distance) P-C4' energy: -75.690
flat angles C4'-P-C4' energy: -111.175
flat angles P-C4'-P energy: -88.009
tors. eta vs tors. theta energy: -157.453
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: 10
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -1700.694539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.694539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.225245 (E_RNA)
where:
Base-Base interactions energy: -1193.637
where: short stacking energy: -505.735
Base-Backbone interact. energy: -3.789
local terms energy: -504.798664
where:
bonds (distance) C4'-P energy: -69.662
bonds (distance) P-C4' energy: -97.519
flat angles C4'-P-C4' energy: -110.581
flat angles P-C4'-P energy: -67.649
tors. eta vs tors. theta energy: -159.387
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: 3, replica: 7
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -1629.996671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.996671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.730132 (E_RNA)
where:
Base-Base interactions energy: -1120.354
where: short stacking energy: -488.212
Base-Backbone interact. energy: -1.764
local terms energy: -508.612539
where:
bonds (distance) C4'-P energy: -86.566
bonds (distance) P-C4' energy: -82.434
flat angles C4'-P-C4' energy: -102.574
flat angles P-C4'-P energy: -80.700
tors. eta vs tors. theta energy: -156.339
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: 4, replica: 2
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -1536.664008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1536.664008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1537.372828 (E_RNA)
where:
Base-Base interactions energy: -1042.234
where: short stacking energy: -436.526
Base-Backbone interact. energy: -2.524
local terms energy: -492.614424
where:
bonds (distance) C4'-P energy: -86.110
bonds (distance) P-C4' energy: -102.410
flat angles C4'-P-C4' energy: -99.298
flat angles P-C4'-P energy: -64.067
tors. eta vs tors. theta energy: -140.730
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: 3
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -1467.699196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1467.699196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1468.513751 (E_RNA)
where:
Base-Base interactions energy: -1010.626
where: short stacking energy: -415.176
Base-Backbone interact. energy: -5.078
local terms energy: -452.809527
where:
bonds (distance) C4'-P energy: -77.890
bonds (distance) P-C4' energy: -83.732
flat angles C4'-P-C4' energy: -98.325
flat angles P-C4'-P energy: -73.969
tors. eta vs tors. theta energy: -118.893
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: 6, replica: 6
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -1272.844885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.844885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.455190 (E_RNA)
where:
Base-Base interactions energy: -826.033
where: short stacking energy: -355.015
Base-Backbone interact. energy: 0.891
local terms energy: -449.313171
where:
bonds (distance) C4'-P energy: -85.866
bonds (distance) P-C4' energy: -90.030
flat angles C4'-P-C4' energy: -105.491
flat angles P-C4'-P energy: -65.441
tors. eta vs tors. theta energy: -102.485
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: 7, replica: 4
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -1250.365765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.365765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.727659 (E_RNA)
where:
Base-Base interactions energy: -831.119
where: short stacking energy: -362.085
Base-Backbone interact. energy: 1.053
local terms energy: -421.661455
where:
bonds (distance) C4'-P energy: -86.222
bonds (distance) P-C4' energy: -96.076
flat angles C4'-P-C4' energy: -91.139
flat angles P-C4'-P energy: -53.192
tors. eta vs tors. theta energy: -95.033
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: 8, replica: 5
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -1223.233749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.233749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.596727 (E_RNA)
where:
Base-Base interactions energy: -800.946
where: short stacking energy: -332.232
Base-Backbone interact. energy: -2.731
local terms energy: -420.919769
where:
bonds (distance) C4'-P energy: -91.203
bonds (distance) P-C4' energy: -84.605
flat angles C4'-P-C4' energy: -90.871
flat angles P-C4'-P energy: -60.832
tors. eta vs tors. theta energy: -93.408
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: 9, replica: 9
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -1108.922056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.922056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.919713 (E_RNA)
where:
Base-Base interactions energy: -722.916
where: short stacking energy: -307.830
Base-Backbone interact. energy: -1.113
local terms energy: -385.891181
where:
bonds (distance) C4'-P energy: -80.873
bonds (distance) P-C4' energy: -82.634
flat angles C4'-P-C4' energy: -93.425
flat angles P-C4'-P energy: -55.812
tors. eta vs tors. theta energy: -73.147
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: 10, replica: 8
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -1075.993201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.993201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.223510 (E_RNA)
where:
Base-Base interactions energy: -729.132
where: short stacking energy: -310.109
Base-Backbone interact. energy: -0.972
local terms energy: -347.119849
where:
bonds (distance) C4'-P energy: -67.020
bonds (distance) P-C4' energy: -75.362
flat angles C4'-P-C4' energy: -70.162
flat angles P-C4'-P energy: -49.549
tors. eta vs tors. theta energy: -85.027
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: 1, replica: 10
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -1738.678203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1738.678203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1740.235885 (E_RNA)
where:
Base-Base interactions energy: -1190.175
where: short stacking energy: -514.179
Base-Backbone interact. energy: -0.980
local terms energy: -549.080742
where:
bonds (distance) C4'-P energy: -94.200
bonds (distance) P-C4' energy: -98.708
flat angles C4'-P-C4' energy: -111.396
flat angles P-C4'-P energy: -79.889
tors. eta vs tors. theta energy: -164.887
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: 2, replica: 1
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -1692.315626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.315626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1694.112355 (E_RNA)
where:
Base-Base interactions energy: -1167.608
where: short stacking energy: -487.760
Base-Backbone interact. energy: -1.688
local terms energy: -524.816437
where:
bonds (distance) C4'-P energy: -95.238
bonds (distance) P-C4' energy: -99.699
flat angles C4'-P-C4' energy: -104.172
flat angles P-C4'-P energy: -75.357
tors. eta vs tors. theta energy: -150.350
Dist. restrs. and SS energy: 1.797 (S_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: 336
Temperature: 1.000000
Total energy: -1585.122247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.122247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.781986 (E_RNA)
where:
Base-Base interactions energy: -1088.010
where: short stacking energy: -456.716
Base-Backbone interact. energy: -2.277
local terms energy: -495.495126
where:
bonds (distance) C4'-P energy: -93.445
bonds (distance) P-C4' energy: -74.946
flat angles C4'-P-C4' energy: -104.853
flat angles P-C4'-P energy: -73.950
tors. eta vs tors. theta energy: -148.301
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -1562.886317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.886317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.910523 (E_RNA)
where:
Base-Base interactions energy: -1083.513
where: short stacking energy: -466.803
Base-Backbone interact. energy: -1.236
local terms energy: -479.161829
where:
bonds (distance) C4'-P energy: -74.795
bonds (distance) P-C4' energy: -92.286
flat angles C4'-P-C4' energy: -99.582
flat angles P-C4'-P energy: -74.217
tors. eta vs tors. theta energy: -138.281
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: 5, replica: 3
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -1475.435653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1475.435653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1477.138308 (E_RNA)
where:
Base-Base interactions energy: -1000.662
where: short stacking energy: -429.396
Base-Backbone interact. energy: -2.383
local terms energy: -474.094042
where:
bonds (distance) C4'-P energy: -89.583
bonds (distance) P-C4' energy: -98.292
flat angles C4'-P-C4' energy: -94.579
flat angles P-C4'-P energy: -59.099
tors. eta vs tors. theta energy: -132.541
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: 6, replica: 6
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -1306.396771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.396771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.136275 (E_RNA)
where:
Base-Base interactions energy: -872.409
where: short stacking energy: -372.522
Base-Backbone interact. energy: -0.916
local terms energy: -433.810916
where:
bonds (distance) C4'-P energy: -92.857
bonds (distance) P-C4' energy: -86.243
flat angles C4'-P-C4' energy: -90.380
flat angles P-C4'-P energy: -59.548
tors. eta vs tors. theta energy: -104.782
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -1253.811416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.811416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.731789 (E_RNA)
where:
Base-Base interactions energy: -852.739
where: short stacking energy: -359.656
Base-Backbone interact. energy: -4.360
local terms energy: -397.632577
where:
bonds (distance) C4'-P energy: -81.400
bonds (distance) P-C4' energy: -74.081
flat angles C4'-P-C4' energy: -94.766
flat angles P-C4'-P energy: -61.317
tors. eta vs tors. theta energy: -86.069
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: 8, replica: 5
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -1184.919665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.919665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.048605 (E_RNA)
where:
Base-Base interactions energy: -768.852
where: short stacking energy: -318.746
Base-Backbone interact. energy: -1.406
local terms energy: -415.790898
where:
bonds (distance) C4'-P energy: -86.694
bonds (distance) P-C4' energy: -91.099
flat angles C4'-P-C4' energy: -85.504
flat angles P-C4'-P energy: -57.910
tors. eta vs tors. theta energy: -94.584
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: 9, replica: 8
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -1071.265609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.265609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.963263 (E_RNA)
where:
Base-Base interactions energy: -712.046
where: short stacking energy: -327.059
Base-Backbone interact. energy: 0.442
local terms energy: -361.359022
where:
bonds (distance) C4'-P energy: -83.373
bonds (distance) P-C4' energy: -72.224
flat angles C4'-P-C4' energy: -76.988
flat angles P-C4'-P energy: -47.453
tors. eta vs tors. theta energy: -81.321
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: 10, replica: 9
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -1010.051117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.051117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.447850 (E_RNA)
where:
Base-Base interactions energy: -668.580
where: short stacking energy: -284.346
Base-Backbone interact. energy: 0.812
local terms energy: -344.679656
where:
bonds (distance) C4'-P energy: -81.860
bonds (distance) P-C4' energy: -83.815
flat angles C4'-P-C4' energy: -61.868
flat angles P-C4'-P energy: -44.411
tors. eta vs tors. theta energy: -72.726
Dist. restrs. and SS energy: 2.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -1762.402392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1762.402392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1762.907923 (E_RNA)
where:
Base-Base interactions energy: -1195.454
where: short stacking energy: -525.313
Base-Backbone interact. energy: -1.703
local terms energy: -565.750998
where:
bonds (distance) C4'-P energy: -105.958
bonds (distance) P-C4' energy: -92.530
flat angles C4'-P-C4' energy: -114.687
flat angles P-C4'-P energy: -80.341
tors. eta vs tors. theta energy: -172.235
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: 2, replica: 1
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -1703.055242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.055242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.069756 (E_RNA)
where:
Base-Base interactions energy: -1157.970
where: short stacking energy: -499.212
Base-Backbone interact. energy: -0.542
local terms energy: -545.557968
where:
bonds (distance) C4'-P energy: -101.501
bonds (distance) P-C4' energy: -98.991
flat angles C4'-P-C4' energy: -116.191
flat angles P-C4'-P energy: -73.471
tors. eta vs tors. theta energy: -155.404
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -1590.411596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1590.411596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1590.911035 (E_RNA)
where:
Base-Base interactions energy: -1085.339
where: short stacking energy: -460.182
Base-Backbone interact. energy: -0.150
local terms energy: -505.422099
where:
bonds (distance) C4'-P energy: -97.838
bonds (distance) P-C4' energy: -93.122
flat angles C4'-P-C4' energy: -109.185
flat angles P-C4'-P energy: -64.342
tors. eta vs tors. theta energy: -140.936
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: 4, replica: 7
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -1537.991219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.991219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1539.332966 (E_RNA)
where:
Base-Base interactions energy: -1044.662
where: short stacking energy: -443.328
Base-Backbone interact. energy: -1.840
local terms energy: -492.831155
where:
bonds (distance) C4'-P energy: -108.931
bonds (distance) P-C4' energy: -88.294
flat angles C4'-P-C4' energy: -95.312
flat angles P-C4'-P energy: -61.380
tors. eta vs tors. theta energy: -138.913
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: 5, replica: 3
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -1527.878718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.878718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.968913 (E_RNA)
where:
Base-Base interactions energy: -1044.644
where: short stacking energy: -454.135
Base-Backbone interact. energy: 0.905
local terms energy: -485.230253
where:
bonds (distance) C4'-P energy: -80.407
bonds (distance) P-C4' energy: -86.453
flat angles C4'-P-C4' energy: -108.367
flat angles P-C4'-P energy: -65.965
tors. eta vs tors. theta energy: -144.038
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: 6
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -1311.208805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.208805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.195797 (E_RNA)
where:
Base-Base interactions energy: -860.828
where: short stacking energy: -386.306
Base-Backbone interact. energy: -0.054
local terms energy: -451.313332
where:
bonds (distance) C4'-P energy: -84.236
bonds (distance) P-C4' energy: -83.606
flat angles C4'-P-C4' energy: -103.164
flat angles P-C4'-P energy: -59.691
tors. eta vs tors. theta energy: -120.615
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: 4
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -1245.151869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.151869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.066445 (E_RNA)
where:
Base-Base interactions energy: -840.088
where: short stacking energy: -351.162
Base-Backbone interact. energy: 2.856
local terms energy: -409.834422
where:
bonds (distance) C4'-P energy: -75.356
bonds (distance) P-C4' energy: -82.390
flat angles C4'-P-C4' energy: -88.800
flat angles P-C4'-P energy: -67.420
tors. eta vs tors. theta energy: -95.868
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)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -1218.127682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.127682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.039416 (E_RNA)
where:
Base-Base interactions energy: -808.767
where: short stacking energy: -351.800
Base-Backbone interact. energy: 0.001
local terms energy: -411.272799
where:
bonds (distance) C4'-P energy: -72.218
bonds (distance) P-C4' energy: -88.934
flat angles C4'-P-C4' energy: -86.698
flat angles P-C4'-P energy: -59.161
tors. eta vs tors. theta energy: -104.261
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: 8
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -1121.746035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.746035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.924607 (E_RNA)
where:
Base-Base interactions energy: -742.853
where: short stacking energy: -317.068
Base-Backbone interact. energy: -0.942
local terms energy: -379.130046
where:
bonds (distance) C4'-P energy: -69.612
bonds (distance) P-C4' energy: -89.518
flat angles C4'-P-C4' energy: -89.305
flat angles P-C4'-P energy: -57.608
tors. eta vs tors. theta energy: -73.086
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -1017.940713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.940713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.207472 (E_RNA)
where:
Base-Base interactions energy: -694.461
where: short stacking energy: -293.429
Base-Backbone interact. energy: 0.818
local terms energy: -325.564917
where:
bonds (distance) C4'-P energy: -88.675
bonds (distance) P-C4' energy: -50.661
flat angles C4'-P-C4' energy: -81.826
flat angles P-C4'-P energy: -35.772
tors. eta vs tors. theta energy: -68.631
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: 1, replica: 10
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -1773.008281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1773.008281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1773.920918 (E_RNA)
where:
Base-Base interactions energy: -1222.272
where: short stacking energy: -524.062
Base-Backbone interact. energy: -1.937
local terms energy: -549.711922
where:
bonds (distance) C4'-P energy: -106.488
bonds (distance) P-C4' energy: -92.632
flat angles C4'-P-C4' energy: -114.362
flat angles P-C4'-P energy: -69.201
tors. eta vs tors. theta energy: -167.029
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: 2, replica: 1
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -1696.181928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.181928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.057565 (E_RNA)
where:
Base-Base interactions energy: -1201.262
where: short stacking energy: -510.447
Base-Backbone interact. energy: -1.444
local terms energy: -494.351632
where:
bonds (distance) C4'-P energy: -93.955
bonds (distance) P-C4' energy: -75.318
flat angles C4'-P-C4' energy: -107.976
flat angles P-C4'-P energy: -65.928
tors. eta vs tors. theta energy: -151.174
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -1582.559388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.559388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.098663 (E_RNA)
where:
Base-Base interactions energy: -1073.502
where: short stacking energy: -459.428
Base-Backbone interact. energy: -3.464
local terms energy: -506.132677
where:
bonds (distance) C4'-P energy: -95.132
bonds (distance) P-C4' energy: -86.736
flat angles C4'-P-C4' energy: -103.456
flat angles P-C4'-P energy: -80.541
tors. eta vs tors. theta energy: -140.269
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: 4, replica: 7
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -1520.359457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1520.359457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1521.144957 (E_RNA)
where:
Base-Base interactions energy: -1028.001
where: short stacking energy: -442.338
Base-Backbone interact. energy: -1.564
local terms energy: -491.579532
where:
bonds (distance) C4'-P energy: -83.065
bonds (distance) P-C4' energy: -81.648
flat angles C4'-P-C4' energy: -107.203
flat angles P-C4'-P energy: -77.185
tors. eta vs tors. theta energy: -142.477
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: 5, replica: 3
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -1486.660940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1486.660940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1488.263966 (E_RNA)
where:
Base-Base interactions energy: -1018.590
where: short stacking energy: -425.667
Base-Backbone interact. energy: -2.370
local terms energy: -467.303687
where:
bonds (distance) C4'-P energy: -90.248
bonds (distance) P-C4' energy: -81.254
flat angles C4'-P-C4' energy: -105.504
flat angles P-C4'-P energy: -58.959
tors. eta vs tors. theta energy: -131.339
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: 6
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -1261.228767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.228767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.172393 (E_RNA)
where:
Base-Base interactions energy: -854.070
where: short stacking energy: -369.802
Base-Backbone interact. energy: 0.590
local terms energy: -409.692024
where:
bonds (distance) C4'-P energy: -88.404
bonds (distance) P-C4' energy: -61.390
flat angles C4'-P-C4' energy: -96.310
flat angles P-C4'-P energy: -60.986
tors. eta vs tors. theta energy: -102.603
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: 7, replica: 5
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -1253.456713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.456713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.006739 (E_RNA)
where:
Base-Base interactions energy: -867.466
where: short stacking energy: -388.374
Base-Backbone interact. energy: 2.445
local terms energy: -388.986056
where:
bonds (distance) C4'-P energy: -68.462
bonds (distance) P-C4' energy: -68.768
flat angles C4'-P-C4' energy: -96.182
flat angles P-C4'-P energy: -56.507
tors. eta vs tors. theta energy: -99.066
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: 8, replica: 4
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -1165.956788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.956788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.708253 (E_RNA)
where:
Base-Base interactions energy: -778.295
where: short stacking energy: -344.702
Base-Backbone interact. energy: -1.155
local terms energy: -389.258131
where:
bonds (distance) C4'-P energy: -71.069
bonds (distance) P-C4' energy: -79.967
flat angles C4'-P-C4' energy: -89.469
flat angles P-C4'-P energy: -59.173
tors. eta vs tors. theta energy: -89.580
Dist. restrs. and SS energy: 2.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -1084.784971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.784971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.135256 (E_RNA)
where:
Base-Base interactions energy: -699.476
where: short stacking energy: -287.285
Base-Backbone interact. energy: -1.666
local terms energy: -384.992453
where:
bonds (distance) C4'-P energy: -83.646
bonds (distance) P-C4' energy: -91.722
flat angles C4'-P-C4' energy: -74.997
flat angles P-C4'-P energy: -60.814
tors. eta vs tors. theta energy: -73.814
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -1018.014820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.014820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.034358 (E_RNA)
where:
Base-Base interactions energy: -669.050
where: short stacking energy: -292.244
Base-Backbone interact. energy: -1.517
local terms energy: -350.467886
where:
bonds (distance) C4'-P energy: -54.570
bonds (distance) P-C4' energy: -85.291
flat angles C4'-P-C4' energy: -88.721
flat angles P-C4'-P energy: -54.652
tors. eta vs tors. theta energy: -67.234
Dist. restrs. and SS energy: 3.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -1777.872190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1777.872190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1779.760732 (E_RNA)
where:
Base-Base interactions energy: -1220.687
where: short stacking energy: -535.717
Base-Backbone interact. energy: -2.018
local terms energy: -557.055289
where:
bonds (distance) C4'-P energy: -100.903
bonds (distance) P-C4' energy: -90.076
flat angles C4'-P-C4' energy: -115.430
flat angles P-C4'-P energy: -78.877
tors. eta vs tors. theta energy: -171.769
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: 2, replica: 1
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -1676.867310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.867310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.314987 (E_RNA)
where:
Base-Base interactions energy: -1169.029
where: short stacking energy: -493.854
Base-Backbone interact. energy: 0.617
local terms energy: -508.902355
where:
bonds (distance) C4'-P energy: -88.327
bonds (distance) P-C4' energy: -97.591
flat angles C4'-P-C4' energy: -108.191
flat angles P-C4'-P energy: -70.469
tors. eta vs tors. theta energy: -144.324
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: 2
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -1568.170467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.170467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.820255 (E_RNA)
where:
Base-Base interactions energy: -1080.500
where: short stacking energy: -442.035
Base-Backbone interact. energy: -2.223
local terms energy: -486.097644
where:
bonds (distance) C4'-P energy: -97.229
bonds (distance) P-C4' energy: -98.345
flat angles C4'-P-C4' energy: -103.913
flat angles P-C4'-P energy: -61.213
tors. eta vs tors. theta energy: -125.398
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: 7
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -1578.483271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1578.483271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1579.435810 (E_RNA)
where:
Base-Base interactions energy: -1068.005
where: short stacking energy: -482.636
Base-Backbone interact. energy: -0.711
local terms energy: -510.720475
where:
bonds (distance) C4'-P energy: -88.719
bonds (distance) P-C4' energy: -80.329
flat angles C4'-P-C4' energy: -107.439
flat angles P-C4'-P energy: -78.059
tors. eta vs tors. theta energy: -156.175
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: 5, replica: 3
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -1499.691736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1499.691736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1500.348923 (E_RNA)
where:
Base-Base interactions energy: -1020.467
where: short stacking energy: -445.759
Base-Backbone interact. energy: -2.851
local terms energy: -477.030874
where:
bonds (distance) C4'-P energy: -89.027
bonds (distance) P-C4' energy: -74.947
flat angles C4'-P-C4' energy: -106.040
flat angles P-C4'-P energy: -64.313
tors. eta vs tors. theta energy: -142.703
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -1252.429597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.429597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.691756 (E_RNA)
where:
Base-Base interactions energy: -843.026
where: short stacking energy: -366.617
Base-Backbone interact. energy: 0.213
local terms energy: -410.878804
where:
bonds (distance) C4'-P energy: -85.837
bonds (distance) P-C4' energy: -77.599
flat angles C4'-P-C4' energy: -96.769
flat angles P-C4'-P energy: -55.462
tors. eta vs tors. theta energy: -95.212
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: 7, replica: 6
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -1242.917693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.917693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.621592 (E_RNA)
where:
Base-Base interactions energy: -839.275
where: short stacking energy: -351.303
Base-Backbone interact. energy: 2.492
local terms energy: -406.838051
where:
bonds (distance) C4'-P energy: -70.684
bonds (distance) P-C4' energy: -80.378
flat angles C4'-P-C4' energy: -101.997
flat angles P-C4'-P energy: -52.134
tors. eta vs tors. theta energy: -101.646
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: 4
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -1162.997093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.997093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.927449 (E_RNA)
where:
Base-Base interactions energy: -799.622
where: short stacking energy: -342.839
Base-Backbone interact. energy: -1.792
local terms energy: -363.514016
where:
bonds (distance) C4'-P energy: -72.353
bonds (distance) P-C4' energy: -69.595
flat angles C4'-P-C4' energy: -83.814
flat angles P-C4'-P energy: -53.573
tors. eta vs tors. theta energy: -84.179
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: 9, replica: 8
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -1043.692818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.692818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.182064 (E_RNA)
where:
Base-Base interactions energy: -670.126
where: short stacking energy: -283.772
Base-Backbone interact. energy: 1.603
local terms energy: -377.659528
where:
bonds (distance) C4'-P energy: -71.524
bonds (distance) P-C4' energy: -80.278
flat angles C4'-P-C4' energy: -85.165
flat angles P-C4'-P energy: -74.779
tors. eta vs tors. theta energy: -65.915
Dist. restrs. and SS energy: 2.489 (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: 9
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -1011.005529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.005529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.116006 (E_RNA)
where:
Base-Base interactions energy: -652.675
where: short stacking energy: -278.795
Base-Backbone interact. energy: -2.104
local terms energy: -358.337866
where:
bonds (distance) C4'-P energy: -77.615
bonds (distance) P-C4' energy: -96.509
flat angles C4'-P-C4' energy: -80.627
flat angles P-C4'-P energy: -35.948
tors. eta vs tors. theta energy: -67.639
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: 1, replica: 10
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -1772.238671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1772.238671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1773.371806 (E_RNA)
where:
Base-Base interactions energy: -1229.040
where: short stacking energy: -504.557
Base-Backbone interact. energy: -2.929
local terms energy: -541.402629
where:
bonds (distance) C4'-P energy: -91.458
bonds (distance) P-C4' energy: -94.849
flat angles C4'-P-C4' energy: -116.087
flat angles P-C4'-P energy: -80.615
tors. eta vs tors. theta energy: -158.394
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: 2, replica: 1
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -1684.304432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.304432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1687.452465 (E_RNA)
where:
Base-Base interactions energy: -1143.103
where: short stacking energy: -490.681
Base-Backbone interact. energy: -1.007
local terms energy: -543.341953
where:
bonds (distance) C4'-P energy: -100.115
bonds (distance) P-C4' energy: -102.208
flat angles C4'-P-C4' energy: -117.228
flat angles P-C4'-P energy: -73.296
tors. eta vs tors. theta energy: -150.495
Dist. restrs. and SS energy: 3.148 (S_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: 340
Temperature: 1.000000
Total energy: -1607.478914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.478914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.806532 (E_RNA)
where:
Base-Base interactions energy: -1098.730
where: short stacking energy: -497.872
Base-Backbone interact. energy: -4.346
local terms energy: -505.730958
where:
bonds (distance) C4'-P energy: -95.479
bonds (distance) P-C4' energy: -83.574
flat angles C4'-P-C4' energy: -100.510
flat angles P-C4'-P energy: -62.860
tors. eta vs tors. theta energy: -163.307
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: 4, replica: 2
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -1524.168785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.168785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.815237 (E_RNA)
where:
Base-Base interactions energy: -1059.259
where: short stacking energy: -444.123
Base-Backbone interact. energy: 1.863
local terms energy: -468.418387
where:
bonds (distance) C4'-P energy: -80.990
bonds (distance) P-C4' energy: -77.505
flat angles C4'-P-C4' energy: -103.026
flat angles P-C4'-P energy: -72.955
tors. eta vs tors. theta energy: -133.942
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: 5, replica: 3
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -1476.177304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1476.177304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1477.193242 (E_RNA)
where:
Base-Base interactions energy: -1001.514
where: short stacking energy: -383.386
Base-Backbone interact. energy: -2.509
local terms energy: -473.169939
where:
bonds (distance) C4'-P energy: -92.039
bonds (distance) P-C4' energy: -90.127
flat angles C4'-P-C4' energy: -103.662
flat angles P-C4'-P energy: -69.589
tors. eta vs tors. theta energy: -117.754
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: 6, replica: 5
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -1290.893186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.893186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.001694 (E_RNA)
where:
Base-Base interactions energy: -860.958
where: short stacking energy: -369.597
Base-Backbone interact. energy: -2.622
local terms energy: -428.421773
where:
bonds (distance) C4'-P energy: -84.365
bonds (distance) P-C4' energy: -93.341
flat angles C4'-P-C4' energy: -91.883
flat angles P-C4'-P energy: -60.076
tors. eta vs tors. theta energy: -98.757
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: 7, replica: 6
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -1269.929151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.929151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.188941 (E_RNA)
where:
Base-Base interactions energy: -833.227
where: short stacking energy: -357.081
Base-Backbone interact. energy: -1.209
local terms energy: -437.753050
where:
bonds (distance) C4'-P energy: -85.108
bonds (distance) P-C4' energy: -92.984
flat angles C4'-P-C4' energy: -91.590
flat angles P-C4'-P energy: -61.176
tors. eta vs tors. theta energy: -106.895
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: 8, replica: 4
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -1212.940061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.940061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.342617 (E_RNA)
where:
Base-Base interactions energy: -795.328
where: short stacking energy: -336.988
Base-Backbone interact. energy: -0.443
local terms energy: -418.571129
where:
bonds (distance) C4'-P energy: -84.366
bonds (distance) P-C4' energy: -93.359
flat angles C4'-P-C4' energy: -89.754
flat angles P-C4'-P energy: -66.049
tors. eta vs tors. theta energy: -85.043
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -1093.781707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.781707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.374735 (E_RNA)
where:
Base-Base interactions energy: -716.503
where: short stacking energy: -308.873
Base-Backbone interact. energy: 2.974
local terms energy: -380.846192
where:
bonds (distance) C4'-P energy: -64.737
bonds (distance) P-C4' energy: -104.791
flat angles C4'-P-C4' energy: -79.596
flat angles P-C4'-P energy: -57.685
tors. eta vs tors. theta energy: -74.038
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: 10, replica: 9
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -976.005154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.005154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.181493 (E_RNA)
where:
Base-Base interactions energy: -645.324
where: short stacking energy: -266.945
Base-Backbone interact. energy: -3.139
local terms energy: -328.718794
where:
bonds (distance) C4'-P energy: -62.834
bonds (distance) P-C4' energy: -83.947
flat angles C4'-P-C4' energy: -76.147
flat angles P-C4'-P energy: -51.709
tors. eta vs tors. theta energy: -54.082
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: 1, replica: 10
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1774.021301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1774.021301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1775.131031 (E_RNA)
where:
Base-Base interactions energy: -1213.164
where: short stacking energy: -528.948
Base-Backbone interact. energy: -4.994
local terms energy: -556.973108
where:
bonds (distance) C4'-P energy: -98.146
bonds (distance) P-C4' energy: -92.392
flat angles C4'-P-C4' energy: -105.736
flat angles P-C4'-P energy: -90.479
tors. eta vs tors. theta energy: -170.220
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: 2, replica: 1
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -1715.562693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1715.562693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1716.664986 (E_RNA)
where:
Base-Base interactions energy: -1165.442
where: short stacking energy: -503.080
Base-Backbone interact. energy: -0.644
local terms energy: -550.579611
where:
bonds (distance) C4'-P energy: -93.942
bonds (distance) P-C4' energy: -104.100
flat angles C4'-P-C4' energy: -114.582
flat angles P-C4'-P energy: -77.625
tors. eta vs tors. theta energy: -160.330
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: 7
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -1632.286147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.286147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.354773 (E_RNA)
where:
Base-Base interactions energy: -1100.449
where: short stacking energy: -463.559
Base-Backbone interact. energy: -1.965
local terms energy: -530.940535
where:
bonds (distance) C4'-P energy: -103.110
bonds (distance) P-C4' energy: -98.715
flat angles C4'-P-C4' energy: -97.674
flat angles P-C4'-P energy: -80.615
tors. eta vs tors. theta energy: -150.826
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: 4, replica: 2
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -1522.788190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.788190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.066393 (E_RNA)
where:
Base-Base interactions energy: -1040.461
where: short stacking energy: -433.789
Base-Backbone interact. energy: 1.142
local terms energy: -484.746963
where:
bonds (distance) C4'-P energy: -91.570
bonds (distance) P-C4' energy: -97.777
flat angles C4'-P-C4' energy: -90.204
flat angles P-C4'-P energy: -70.007
tors. eta vs tors. theta energy: -135.190
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: 3
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -1433.964339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.964339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.567357 (E_RNA)
where:
Base-Base interactions energy: -989.223
where: short stacking energy: -416.476
Base-Backbone interact. energy: 1.517
local terms energy: -446.861567
where:
bonds (distance) C4'-P energy: -93.921
bonds (distance) P-C4' energy: -70.871
flat angles C4'-P-C4' energy: -101.280
flat angles P-C4'-P energy: -60.215
tors. eta vs tors. theta energy: -120.575
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: 5
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -1283.129111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.129111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.404506 (E_RNA)
where:
Base-Base interactions energy: -841.711
where: short stacking energy: -364.011
Base-Backbone interact. energy: -0.482
local terms energy: -442.211320
where:
bonds (distance) C4'-P energy: -82.915
bonds (distance) P-C4' energy: -87.628
flat angles C4'-P-C4' energy: -103.585
flat angles P-C4'-P energy: -63.963
tors. eta vs tors. theta energy: -104.120
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: 7, replica: 6
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -1220.796782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.796782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.573047 (E_RNA)
where:
Base-Base interactions energy: -825.707
where: short stacking energy: -362.159
Base-Backbone interact. energy: -1.075
local terms energy: -395.790936
where:
bonds (distance) C4'-P energy: -86.855
bonds (distance) P-C4' energy: -68.674
flat angles C4'-P-C4' energy: -88.071
flat angles P-C4'-P energy: -55.340
tors. eta vs tors. theta energy: -96.852
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: 8, replica: 4
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -1197.092905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.092905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.574362 (E_RNA)
where:
Base-Base interactions energy: -802.513
where: short stacking energy: -342.763
Base-Backbone interact. energy: 2.561
local terms energy: -398.622394
where:
bonds (distance) C4'-P energy: -85.843
bonds (distance) P-C4' energy: -83.681
flat angles C4'-P-C4' energy: -88.772
flat angles P-C4'-P energy: -54.275
tors. eta vs tors. theta energy: -86.051
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: 9, replica: 8
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -1074.256614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.256614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.181266 (E_RNA)
where:
Base-Base interactions energy: -719.759
where: short stacking energy: -317.312
Base-Backbone interact. energy: -1.671
local terms energy: -354.751271
where:
bonds (distance) C4'-P energy: -59.982
bonds (distance) P-C4' energy: -78.161
flat angles C4'-P-C4' energy: -83.195
flat angles P-C4'-P energy: -58.578
tors. eta vs tors. theta energy: -74.836
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: 10, replica: 9
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -998.910259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.910259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.250022 (E_RNA)
where:
Base-Base interactions energy: -690.322
where: short stacking energy: -296.290
Base-Backbone interact. energy: 1.977
local terms energy: -311.905217
where:
bonds (distance) C4'-P energy: -70.782
bonds (distance) P-C4' energy: -66.254
flat angles C4'-P-C4' energy: -60.425
flat angles P-C4'-P energy: -53.159
tors. eta vs tors. theta energy: -61.284
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -1771.316924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1771.316924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1771.896583 (E_RNA)
where:
Base-Base interactions energy: -1214.568
where: short stacking energy: -517.276
Base-Backbone interact. energy: -1.593
local terms energy: -555.734906
where:
bonds (distance) C4'-P energy: -94.925
bonds (distance) P-C4' energy: -91.467
flat angles C4'-P-C4' energy: -112.377
flat angles P-C4'-P energy: -83.453
tors. eta vs tors. theta energy: -173.513
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: 2, replica: 1
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -1708.779865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1708.779865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.037131 (E_RNA)
where:
Base-Base interactions energy: -1175.648
where: short stacking energy: -507.184
Base-Backbone interact. energy: -0.396
local terms energy: -533.993027
where:
bonds (distance) C4'-P energy: -95.987
bonds (distance) P-C4' energy: -94.578
flat angles C4'-P-C4' energy: -113.029
flat angles P-C4'-P energy: -73.778
tors. eta vs tors. theta energy: -156.621
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -1635.706277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.706277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.943460 (E_RNA)
where:
Base-Base interactions energy: -1110.301
where: short stacking energy: -498.556
Base-Backbone interact. energy: 0.105
local terms energy: -527.747296
where:
bonds (distance) C4'-P energy: -93.860
bonds (distance) P-C4' energy: -82.404
flat angles C4'-P-C4' energy: -110.632
flat angles P-C4'-P energy: -74.267
tors. eta vs tors. theta energy: -166.584
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: 4, replica: 2
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -1526.625081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.625081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.144631 (E_RNA)
where:
Base-Base interactions energy: -1042.195
where: short stacking energy: -433.440
Base-Backbone interact. energy: -2.790
local terms energy: -483.159756
where:
bonds (distance) C4'-P energy: -85.516
bonds (distance) P-C4' energy: -99.043
flat angles C4'-P-C4' energy: -95.067
flat angles P-C4'-P energy: -65.622
tors. eta vs tors. theta energy: -137.912
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: 5, replica: 3
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -1466.381741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1466.381741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1467.312750 (E_RNA)
where:
Base-Base interactions energy: -988.470
where: short stacking energy: -412.639
Base-Backbone interact. energy: -1.837
local terms energy: -477.006222
where:
bonds (distance) C4'-P energy: -91.376
bonds (distance) P-C4' energy: -90.018
flat angles C4'-P-C4' energy: -109.307
flat angles P-C4'-P energy: -56.834
tors. eta vs tors. theta energy: -129.471
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -1266.761934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.761934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.844476 (E_RNA)
where:
Base-Base interactions energy: -823.207
where: short stacking energy: -360.402
Base-Backbone interact. energy: -1.681
local terms energy: -442.956840
where:
bonds (distance) C4'-P energy: -86.607
bonds (distance) P-C4' energy: -93.246
flat angles C4'-P-C4' energy: -97.262
flat angles P-C4'-P energy: -63.179
tors. eta vs tors. theta energy: -102.664
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: 7, replica: 6
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -1236.569881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.569881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.611574 (E_RNA)
where:
Base-Base interactions energy: -829.865
where: short stacking energy: -362.156
Base-Backbone interact. energy: -1.620
local terms energy: -406.126730
where:
bonds (distance) C4'-P energy: -82.722
bonds (distance) P-C4' energy: -86.784
flat angles C4'-P-C4' energy: -83.980
flat angles P-C4'-P energy: -60.304
tors. eta vs tors. theta energy: -92.337
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: 8, replica: 4
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -1264.489473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.489473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.434589 (E_RNA)
where:
Base-Base interactions energy: -850.801
where: short stacking energy: -362.230
Base-Backbone interact. energy: -2.992
local terms energy: -411.642112
where:
bonds (distance) C4'-P energy: -95.629
bonds (distance) P-C4' energy: -89.499
flat angles C4'-P-C4' energy: -85.062
flat angles P-C4'-P energy: -46.901
tors. eta vs tors. theta energy: -94.550
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: 9, replica: 8
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -1108.964380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.964380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.777020 (E_RNA)
where:
Base-Base interactions energy: -725.231
where: short stacking energy: -306.927
Base-Backbone interact. energy: -1.428
local terms energy: -384.117562
where:
bonds (distance) C4'-P energy: -70.934
bonds (distance) P-C4' energy: -91.174
flat angles C4'-P-C4' energy: -82.287
flat angles P-C4'-P energy: -60.887
tors. eta vs tors. theta energy: -78.836
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: 10, replica: 9
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -1044.106273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.106273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.952692 (E_RNA)
where:
Base-Base interactions energy: -696.930
where: short stacking energy: -289.642
Base-Backbone interact. energy: 1.350
local terms energy: -350.372701
where:
bonds (distance) C4'-P energy: -71.800
bonds (distance) P-C4' energy: -91.387
flat angles C4'-P-C4' energy: -86.334
flat angles P-C4'-P energy: -31.920
tors. eta vs tors. theta energy: -68.933
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: 1, replica: 10
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -1770.638026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1770.638026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1772.291758 (E_RNA)
where:
Base-Base interactions energy: -1218.837
where: short stacking energy: -523.377
Base-Backbone interact. energy: -2.716
local terms energy: -550.738732
where:
bonds (distance) C4'-P energy: -94.504
bonds (distance) P-C4' energy: -101.213
flat angles C4'-P-C4' energy: -115.470
flat angles P-C4'-P energy: -74.065
tors. eta vs tors. theta energy: -165.487
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: 1
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -1685.528726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.528726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.513070 (E_RNA)
where:
Base-Base interactions energy: -1149.789
where: short stacking energy: -491.360
Base-Backbone interact. energy: -0.612
local terms energy: -536.112520
where:
bonds (distance) C4'-P energy: -100.212
bonds (distance) P-C4' energy: -95.783
flat angles C4'-P-C4' energy: -113.563
flat angles P-C4'-P energy: -65.370
tors. eta vs tors. theta energy: -161.184
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: 3, replica: 7
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -1625.925298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.925298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.725485 (E_RNA)
where:
Base-Base interactions energy: -1115.700
where: short stacking energy: -506.256
Base-Backbone interact. energy: -0.888
local terms energy: -510.136806
where:
bonds (distance) C4'-P energy: -93.313
bonds (distance) P-C4' energy: -94.165
flat angles C4'-P-C4' energy: -100.876
flat angles P-C4'-P energy: -57.836
tors. eta vs tors. theta energy: -163.947
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: 2
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -1485.756812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.756812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1487.399176 (E_RNA)
where:
Base-Base interactions energy: -999.935
where: short stacking energy: -429.776
Base-Backbone interact. energy: -0.882
local terms energy: -486.582190
where:
bonds (distance) C4'-P energy: -85.962
bonds (distance) P-C4' energy: -87.563
flat angles C4'-P-C4' energy: -107.801
flat angles P-C4'-P energy: -73.909
tors. eta vs tors. theta energy: -131.347
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: 5, replica: 3
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -1485.188158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1485.188158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1485.678322 (E_RNA)
where:
Base-Base interactions energy: -1004.788
where: short stacking energy: -421.425
Base-Backbone interact. energy: -0.457
local terms energy: -480.433171
where:
bonds (distance) C4'-P energy: -95.912
bonds (distance) P-C4' energy: -89.045
flat angles C4'-P-C4' energy: -100.131
flat angles P-C4'-P energy: -71.178
tors. eta vs tors. theta energy: -124.167
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -1262.000221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.000221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.279697 (E_RNA)
where:
Base-Base interactions energy: -829.425
where: short stacking energy: -337.437
Base-Backbone interact. energy: -2.048
local terms energy: -431.806586
where:
bonds (distance) C4'-P energy: -93.698
bonds (distance) P-C4' energy: -87.030
flat angles C4'-P-C4' energy: -96.891
flat angles P-C4'-P energy: -58.579
tors. eta vs tors. theta energy: -95.608
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: 7, replica: 5
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -1255.475532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.475532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.846371 (E_RNA)
where:
Base-Base interactions energy: -840.030
where: short stacking energy: -371.185
Base-Backbone interact. energy: -1.210
local terms energy: -416.606604
where:
bonds (distance) C4'-P energy: -63.934
bonds (distance) P-C4' energy: -94.626
flat angles C4'-P-C4' energy: -83.193
flat angles P-C4'-P energy: -59.393
tors. eta vs tors. theta energy: -115.460
Dist. restrs. and SS energy: 2.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -1229.639473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.639473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.707832 (E_RNA)
where:
Base-Base interactions energy: -825.592
where: short stacking energy: -337.559
Base-Backbone interact. energy: -1.790
local terms energy: -403.326050
where:
bonds (distance) C4'-P energy: -76.825
bonds (distance) P-C4' energy: -86.709
flat angles C4'-P-C4' energy: -85.968
flat angles P-C4'-P energy: -67.474
tors. eta vs tors. theta energy: -86.351
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: 9, replica: 8
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -1092.253571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.253571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.297297 (E_RNA)
where:
Base-Base interactions energy: -740.441
where: short stacking energy: -324.978
Base-Backbone interact. energy: 5.804
local terms energy: -359.660795
where:
bonds (distance) C4'-P energy: -69.365
bonds (distance) P-C4' energy: -71.779
flat angles C4'-P-C4' energy: -92.240
flat angles P-C4'-P energy: -41.925
tors. eta vs tors. theta energy: -84.351
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: 10, replica: 9
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -1030.045582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.045582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.091403 (E_RNA)
where:
Base-Base interactions energy: -656.719
where: short stacking energy: -288.231
Base-Backbone interact. energy: -1.977
local terms energy: -372.396326
where:
bonds (distance) C4'-P energy: -74.997
bonds (distance) P-C4' energy: -85.774
flat angles C4'-P-C4' energy: -92.190
flat angles P-C4'-P energy: -53.662
tors. eta vs tors. theta energy: -65.773
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: 1, replica: 10
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -1775.973163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1775.973163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1776.974909 (E_RNA)
where:
Base-Base interactions energy: -1234.662
where: short stacking energy: -526.320
Base-Backbone interact. energy: -0.715
local terms energy: -541.597380
where:
bonds (distance) C4'-P energy: -96.118
bonds (distance) P-C4' energy: -94.694
flat angles C4'-P-C4' energy: -113.252
flat angles P-C4'-P energy: -73.231
tors. eta vs tors. theta energy: -164.303
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: 2, replica: 1
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -1689.817504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.817504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.611262 (E_RNA)
where:
Base-Base interactions energy: -1159.009
where: short stacking energy: -486.709
Base-Backbone interact. energy: -0.700
local terms energy: -530.901791
where:
bonds (distance) C4'-P energy: -98.745
bonds (distance) P-C4' energy: -101.797
flat angles C4'-P-C4' energy: -108.002
flat angles P-C4'-P energy: -69.811
tors. eta vs tors. theta energy: -152.547
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -1626.262209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.262209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1627.782036 (E_RNA)
where:
Base-Base interactions energy: -1115.212
where: short stacking energy: -487.848
Base-Backbone interact. energy: -0.385
local terms energy: -512.185934
where:
bonds (distance) C4'-P energy: -91.052
bonds (distance) P-C4' energy: -86.753
flat angles C4'-P-C4' energy: -103.163
flat angles P-C4'-P energy: -75.627
tors. eta vs tors. theta energy: -155.590
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: 4, replica: 2
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -1512.543442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.543442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.443900 (E_RNA)
where:
Base-Base interactions energy: -1027.625
where: short stacking energy: -450.060
Base-Backbone interact. energy: -1.809
local terms energy: -484.010710
where:
bonds (distance) C4'-P energy: -92.104
bonds (distance) P-C4' energy: -78.806
flat angles C4'-P-C4' energy: -110.491
flat angles P-C4'-P energy: -71.587
tors. eta vs tors. theta energy: -131.024
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: 5, replica: 3
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -1462.799586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1462.799586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1464.344744 (E_RNA)
where:
Base-Base interactions energy: -1004.567
where: short stacking energy: -410.819
Base-Backbone interact. energy: -1.513
local terms energy: -458.264741
where:
bonds (distance) C4'-P energy: -93.725
bonds (distance) P-C4' energy: -81.049
flat angles C4'-P-C4' energy: -99.547
flat angles P-C4'-P energy: -71.002
tors. eta vs tors. theta energy: -112.942
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: 6, replica: 6
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -1296.439181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.439181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.338613 (E_RNA)
where:
Base-Base interactions energy: -839.536
where: short stacking energy: -379.513
Base-Backbone interact. energy: -0.497
local terms energy: -459.306221
where:
bonds (distance) C4'-P energy: -79.777
bonds (distance) P-C4' energy: -91.331
flat angles C4'-P-C4' energy: -99.069
flat angles P-C4'-P energy: -67.851
tors. eta vs tors. theta energy: -121.278
Dist. restrs. and SS energy: 2.899 (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: 4
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -1223.848585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.848585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.688415 (E_RNA)
where:
Base-Base interactions energy: -832.702
where: short stacking energy: -356.255
Base-Backbone interact. energy: 1.083
local terms energy: -393.069402
where:
bonds (distance) C4'-P energy: -78.305
bonds (distance) P-C4' energy: -81.033
flat angles C4'-P-C4' energy: -83.784
flat angles P-C4'-P energy: -47.327
tors. eta vs tors. theta energy: -102.620
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: 8, replica: 5
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -1205.164549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.164549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.728151 (E_RNA)
where:
Base-Base interactions energy: -796.946
where: short stacking energy: -312.039
Base-Backbone interact. energy: -0.864
local terms energy: -408.918296
where:
bonds (distance) C4'-P energy: -81.049
bonds (distance) P-C4' energy: -89.619
flat angles C4'-P-C4' energy: -97.594
flat angles P-C4'-P energy: -64.936
tors. eta vs tors. theta energy: -75.720
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: 9, replica: 8
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -1098.735310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.735310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.171618 (E_RNA)
where:
Base-Base interactions energy: -726.110
where: short stacking energy: -305.007
Base-Backbone interact. energy: -0.938
local terms energy: -374.123754
where:
bonds (distance) C4'-P energy: -80.803
bonds (distance) P-C4' energy: -70.290
flat angles C4'-P-C4' energy: -84.662
flat angles P-C4'-P energy: -62.632
tors. eta vs tors. theta energy: -75.737
Dist. restrs. and SS energy: 2.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -996.857107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.857107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.610848 (E_RNA)
where:
Base-Base interactions energy: -660.321
where: short stacking energy: -296.120
Base-Backbone interact. energy: 6.034
local terms energy: -344.323995
where:
bonds (distance) C4'-P energy: -70.404
bonds (distance) P-C4' energy: -72.313
flat angles C4'-P-C4' energy: -85.812
flat angles P-C4'-P energy: -51.546
tors. eta vs tors. theta energy: -64.249
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: 10
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -1797.072935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1797.072935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1798.480340 (E_RNA)
where:
Base-Base interactions energy: -1219.798
where: short stacking energy: -515.570
Base-Backbone interact. energy: -1.265
local terms energy: -577.417169
where:
bonds (distance) C4'-P energy: -102.775
bonds (distance) P-C4' energy: -106.184
flat angles C4'-P-C4' energy: -118.218
flat angles P-C4'-P energy: -83.557
tors. eta vs tors. theta energy: -166.683
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: 1
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -1708.401491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1708.401491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.253535 (E_RNA)
where:
Base-Base interactions energy: -1164.030
where: short stacking energy: -504.432
Base-Backbone interact. energy: -1.305
local terms energy: -544.919002
where:
bonds (distance) C4'-P energy: -90.424
bonds (distance) P-C4' energy: -94.937
flat angles C4'-P-C4' energy: -118.104
flat angles P-C4'-P energy: -77.356
tors. eta vs tors. theta energy: -164.098
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: 3, replica: 7
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -1644.765886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.765886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1645.590041 (E_RNA)
where:
Base-Base interactions energy: -1100.977
where: short stacking energy: -485.328
Base-Backbone interact. energy: -0.904
local terms energy: -543.709073
where:
bonds (distance) C4'-P energy: -94.818
bonds (distance) P-C4' energy: -90.323
flat angles C4'-P-C4' energy: -110.987
flat angles P-C4'-P energy: -84.148
tors. eta vs tors. theta energy: -163.433
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: 4, replica: 3
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -1498.701550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1498.701550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1499.945448 (E_RNA)
where:
Base-Base interactions energy: -1045.986
where: short stacking energy: -439.500
Base-Backbone interact. energy: 0.501
local terms energy: -454.460021
where:
bonds (distance) C4'-P energy: -89.128
bonds (distance) P-C4' energy: -83.492
flat angles C4'-P-C4' energy: -92.540
flat angles P-C4'-P energy: -62.147
tors. eta vs tors. theta energy: -127.154
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: 2
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -1451.682761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1451.682761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1452.474679 (E_RNA)
where:
Base-Base interactions energy: -987.021
where: short stacking energy: -432.505
Base-Backbone interact. energy: -1.978
local terms energy: -463.475481
where:
bonds (distance) C4'-P energy: -84.045
bonds (distance) P-C4' energy: -82.332
flat angles C4'-P-C4' energy: -111.621
flat angles P-C4'-P energy: -67.362
tors. eta vs tors. theta energy: -118.115
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: 4
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -1245.748196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.748196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.302018 (E_RNA)
where:
Base-Base interactions energy: -821.132
where: short stacking energy: -351.189
Base-Backbone interact. energy: 1.962
local terms energy: -427.132284
where:
bonds (distance) C4'-P energy: -89.220
bonds (distance) P-C4' energy: -92.579
flat angles C4'-P-C4' energy: -92.916
flat angles P-C4'-P energy: -52.731
tors. eta vs tors. theta energy: -99.686
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -1248.790371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.790371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.928188 (E_RNA)
where:
Base-Base interactions energy: -824.881
where: short stacking energy: -358.065
Base-Backbone interact. energy: 0.601
local terms energy: -425.647770
where:
bonds (distance) C4'-P energy: -80.665
bonds (distance) P-C4' energy: -87.196
flat angles C4'-P-C4' energy: -88.759
flat angles P-C4'-P energy: -69.407
tors. eta vs tors. theta energy: -99.621
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: 8, replica: 8
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -1170.050171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.050171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.845796 (E_RNA)
where:
Base-Base interactions energy: -790.237
where: short stacking energy: -350.289
Base-Backbone interact. energy: 4.037
local terms energy: -385.645762
where:
bonds (distance) C4'-P energy: -76.831
bonds (distance) P-C4' energy: -64.646
flat angles C4'-P-C4' energy: -98.454
flat angles P-C4'-P energy: -56.070
tors. eta vs tors. theta energy: -89.645
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: 9, replica: 5
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -1147.528586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.528586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.245301 (E_RNA)
where:
Base-Base interactions energy: -774.094
where: short stacking energy: -318.043
Base-Backbone interact. energy: -1.401
local terms energy: -373.750173
where:
bonds (distance) C4'-P energy: -79.568
bonds (distance) P-C4' energy: -74.883
flat angles C4'-P-C4' energy: -77.054
flat angles P-C4'-P energy: -55.072
tors. eta vs tors. theta energy: -87.173
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: 10, replica: 9
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -1013.670881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.670881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.761115 (E_RNA)
where:
Base-Base interactions energy: -665.245
where: short stacking energy: -267.558
Base-Backbone interact. energy: -1.181
local terms energy: -349.335663
where:
bonds (distance) C4'-P energy: -71.730
bonds (distance) P-C4' energy: -72.966
flat angles C4'-P-C4' energy: -76.757
flat angles P-C4'-P energy: -54.866
tors. eta vs tors. theta energy: -73.016
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: 10
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -1772.406811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1772.406811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1773.406115 (E_RNA)
where:
Base-Base interactions energy: -1233.379
where: short stacking energy: -515.493
Base-Backbone interact. energy: -0.989
local terms energy: -539.037635
where:
bonds (distance) C4'-P energy: -96.141
bonds (distance) P-C4' energy: -92.931
flat angles C4'-P-C4' energy: -118.294
flat angles P-C4'-P energy: -66.143
tors. eta vs tors. theta energy: -165.529
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -1686.499941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.499941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1687.851507 (E_RNA)
where:
Base-Base interactions energy: -1169.299
where: short stacking energy: -519.872
Base-Backbone interact. energy: -1.139
local terms energy: -517.413376
where:
bonds (distance) C4'-P energy: -81.038
bonds (distance) P-C4' energy: -101.420
flat angles C4'-P-C4' energy: -112.559
flat angles P-C4'-P energy: -66.215
tors. eta vs tors. theta energy: -156.181
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: 7
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -1644.191518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1644.191518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1644.570725 (E_RNA)
where:
Base-Base interactions energy: -1122.254
where: short stacking energy: -490.531
Base-Backbone interact. energy: -2.183
local terms energy: -520.133734
where:
bonds (distance) C4'-P energy: -86.667
bonds (distance) P-C4' energy: -97.145
flat angles C4'-P-C4' energy: -111.445
flat angles P-C4'-P energy: -66.090
tors. eta vs tors. theta energy: -158.786
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: 4, replica: 3
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -1531.819131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.819131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1532.971767 (E_RNA)
where:
Base-Base interactions energy: -1045.720
where: short stacking energy: -452.802
Base-Backbone interact. energy: -1.435
local terms energy: -485.816847
where:
bonds (distance) C4'-P energy: -81.567
bonds (distance) P-C4' energy: -83.953
flat angles C4'-P-C4' energy: -94.938
flat angles P-C4'-P energy: -76.086
tors. eta vs tors. theta energy: -149.273
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: 5, replica: 2
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -1433.799248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1433.799248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1434.492714 (E_RNA)
where:
Base-Base interactions energy: -969.790
where: short stacking energy: -420.428
Base-Backbone interact. energy: -0.974
local terms energy: -463.729148
where:
bonds (distance) C4'-P energy: -84.405
bonds (distance) P-C4' energy: -85.716
flat angles C4'-P-C4' energy: -99.012
flat angles P-C4'-P energy: -74.923
tors. eta vs tors. theta energy: -119.673
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -1289.269236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.269236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.550278 (E_RNA)
where:
Base-Base interactions energy: -844.412
where: short stacking energy: -373.522
Base-Backbone interact. energy: 2.552
local terms energy: -448.689555
where:
bonds (distance) C4'-P energy: -86.942
bonds (distance) P-C4' energy: -87.825
flat angles C4'-P-C4' energy: -100.353
flat angles P-C4'-P energy: -65.899
tors. eta vs tors. theta energy: -107.671
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: 346
Temperature: 1.200000
Total energy: -1195.201256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.201256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.538942 (E_RNA)
where:
Base-Base interactions energy: -786.003
where: short stacking energy: -322.594
Base-Backbone interact. energy: -1.805
local terms energy: -408.731464
where:
bonds (distance) C4'-P energy: -88.680
bonds (distance) P-C4' energy: -77.263
flat angles C4'-P-C4' energy: -90.048
flat angles P-C4'-P energy: -62.710
tors. eta vs tors. theta energy: -90.031
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: 8, replica: 8
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -1220.608852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.608852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.802475 (E_RNA)
where:
Base-Base interactions energy: -835.426
where: short stacking energy: -339.620
Base-Backbone interact. energy: 1.192
local terms energy: -388.568845
where:
bonds (distance) C4'-P energy: -69.529
bonds (distance) P-C4' energy: -76.798
flat angles C4'-P-C4' energy: -85.735
flat angles P-C4'-P energy: -52.557
tors. eta vs tors. theta energy: -103.950
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: 9
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -1076.534915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.534915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.750080 (E_RNA)
where:
Base-Base interactions energy: -701.686
where: short stacking energy: -298.431
Base-Backbone interact. energy: -1.934
local terms energy: -374.130459
where:
bonds (distance) C4'-P energy: -74.615
bonds (distance) P-C4' energy: -87.810
flat angles C4'-P-C4' energy: -83.422
flat angles P-C4'-P energy: -53.949
tors. eta vs tors. theta energy: -74.335
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: 10, replica: 5
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -1112.033229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.033229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.218203 (E_RNA)
where:
Base-Base interactions energy: -770.763
where: short stacking energy: -334.558
Base-Backbone interact. energy: 0.472
local terms energy: -342.927750
where:
bonds (distance) C4'-P energy: -70.313
bonds (distance) P-C4' energy: -67.236
flat angles C4'-P-C4' energy: -76.499
flat angles P-C4'-P energy: -34.902
tors. eta vs tors. theta energy: -93.977
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: 1, replica: 10
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -1792.070595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1792.070595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1792.776608 (E_RNA)
where:
Base-Base interactions energy: -1242.015
where: short stacking energy: -511.600
Base-Backbone interact. energy: -3.804
local terms energy: -546.957398
where:
bonds (distance) C4'-P energy: -98.891
bonds (distance) P-C4' energy: -92.149
flat angles C4'-P-C4' energy: -109.559
flat angles P-C4'-P energy: -83.131
tors. eta vs tors. theta energy: -163.228
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -1689.848833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.848833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.722308 (E_RNA)
where:
Base-Base interactions energy: -1155.605
where: short stacking energy: -504.223
Base-Backbone interact. energy: 1.596
local terms energy: -536.713631
where:
bonds (distance) C4'-P energy: -90.651
bonds (distance) P-C4' energy: -101.938
flat angles C4'-P-C4' energy: -113.607
flat angles P-C4'-P energy: -66.044
tors. eta vs tors. theta energy: -164.474
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: 3, replica: 7
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -1616.993911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.993911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.971183 (E_RNA)
where:
Base-Base interactions energy: -1079.006
where: short stacking energy: -465.615
Base-Backbone interact. energy: -0.398
local terms energy: -538.567079
where:
bonds (distance) C4'-P energy: -89.480
bonds (distance) P-C4' energy: -103.471
flat angles C4'-P-C4' energy: -111.883
flat angles P-C4'-P energy: -76.960
tors. eta vs tors. theta energy: -156.773
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: 3
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -1501.712632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1501.712632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1502.711667 (E_RNA)
where:
Base-Base interactions energy: -1019.186
where: short stacking energy: -426.799
Base-Backbone interact. energy: 3.737
local terms energy: -487.262900
where:
bonds (distance) C4'-P energy: -85.983
bonds (distance) P-C4' energy: -100.093
flat angles C4'-P-C4' energy: -84.264
flat angles P-C4'-P energy: -70.342
tors. eta vs tors. theta energy: -146.581
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: 5, replica: 2
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -1497.642845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1497.642845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1498.401461 (E_RNA)
where:
Base-Base interactions energy: -1022.139
where: short stacking energy: -437.289
Base-Backbone interact. energy: 0.163
local terms energy: -476.425760
where:
bonds (distance) C4'-P energy: -93.689
bonds (distance) P-C4' energy: -91.868
flat angles C4'-P-C4' energy: -98.620
flat angles P-C4'-P energy: -62.795
tors. eta vs tors. theta energy: -129.453
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: 6, replica: 4
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -1293.375389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.375389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.060349 (E_RNA)
where:
Base-Base interactions energy: -861.038
where: short stacking energy: -382.432
Base-Backbone interact. energy: -0.509
local terms energy: -433.513656
where:
bonds (distance) C4'-P energy: -79.469
bonds (distance) P-C4' energy: -92.840
flat angles C4'-P-C4' energy: -94.758
flat angles P-C4'-P energy: -61.317
tors. eta vs tors. theta energy: -105.130
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: 7, replica: 6
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -1212.126448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.126448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.283894 (E_RNA)
where:
Base-Base interactions energy: -827.426
where: short stacking energy: -352.384
Base-Backbone interact. energy: -0.326
local terms energy: -386.532788
where:
bonds (distance) C4'-P energy: -72.185
bonds (distance) P-C4' energy: -64.347
flat angles C4'-P-C4' energy: -98.924
flat angles P-C4'-P energy: -55.288
tors. eta vs tors. theta energy: -95.789
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: 8
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -1235.212138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.212138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.548763 (E_RNA)
where:
Base-Base interactions energy: -823.858
where: short stacking energy: -359.881
Base-Backbone interact. energy: -0.897
local terms energy: -413.793206
where:
bonds (distance) C4'-P energy: -67.403
bonds (distance) P-C4' energy: -85.905
flat angles C4'-P-C4' energy: -90.733
flat angles P-C4'-P energy: -66.332
tors. eta vs tors. theta energy: -103.421
Dist. restrs. and SS energy: 3.337 (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: 9
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -1076.082266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.082266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.310862 (E_RNA)
where:
Base-Base interactions energy: -698.500
where: short stacking energy: -307.074
Base-Backbone interact. energy: -1.088
local terms energy: -377.723114
where:
bonds (distance) C4'-P energy: -78.720
bonds (distance) P-C4' energy: -83.758
flat angles C4'-P-C4' energy: -81.510
flat angles P-C4'-P energy: -58.271
tors. eta vs tors. theta energy: -75.464
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: 10, replica: 5
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -1080.973008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.973008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.243762 (E_RNA)
where:
Base-Base interactions energy: -729.238
where: short stacking energy: -314.156
Base-Backbone interact. energy: -0.593
local terms energy: -353.413300
where:
bonds (distance) C4'-P energy: -65.776
bonds (distance) P-C4' energy: -77.006
flat angles C4'-P-C4' energy: -90.962
flat angles P-C4'-P energy: -41.260
tors. eta vs tors. theta energy: -78.409
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: 1, replica: 10
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1792.467750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1792.467750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1793.775330 (E_RNA)
where:
Base-Base interactions energy: -1231.205
where: short stacking energy: -512.416
Base-Backbone interact. energy: -2.064
local terms energy: -560.506663
where:
bonds (distance) C4'-P energy: -91.272
bonds (distance) P-C4' energy: -112.421
flat angles C4'-P-C4' energy: -118.611
flat angles P-C4'-P energy: -74.732
tors. eta vs tors. theta energy: -163.470
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: 2, replica: 1
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -1715.159101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1715.159101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1717.159166 (E_RNA)
where:
Base-Base interactions energy: -1165.005
where: short stacking energy: -537.788
Base-Backbone interact. energy: -0.038
local terms energy: -552.116996
where:
bonds (distance) C4'-P energy: -98.334
bonds (distance) P-C4' energy: -98.804
flat angles C4'-P-C4' energy: -114.757
flat angles P-C4'-P energy: -77.098
tors. eta vs tors. theta energy: -163.124
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: 3, replica: 7
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -1602.133470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.133470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.333949 (E_RNA)
where:
Base-Base interactions energy: -1077.329
where: short stacking energy: -482.134
Base-Backbone interact. energy: -2.371
local terms energy: -524.634201
where:
bonds (distance) C4'-P energy: -81.979
bonds (distance) P-C4' energy: -95.005
flat angles C4'-P-C4' energy: -115.608
flat angles P-C4'-P energy: -74.483
tors. eta vs tors. theta energy: -157.559
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -1558.639254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.639254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.691903 (E_RNA)
where:
Base-Base interactions energy: -1085.690
where: short stacking energy: -477.628
Base-Backbone interact. energy: -0.597
local terms energy: -473.405616
where:
bonds (distance) C4'-P energy: -86.328
bonds (distance) P-C4' energy: -79.227
flat angles C4'-P-C4' energy: -100.271
flat angles P-C4'-P energy: -57.977
tors. eta vs tors. theta energy: -149.603
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: 2
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -1422.084808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1422.084808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.881778 (E_RNA)
where:
Base-Base interactions energy: -954.888
where: short stacking energy: -406.447
Base-Backbone interact. energy: -0.132
local terms energy: -467.861233
where:
bonds (distance) C4'-P energy: -89.101
bonds (distance) P-C4' energy: -91.794
flat angles C4'-P-C4' energy: -95.387
flat angles P-C4'-P energy: -67.890
tors. eta vs tors. theta energy: -123.689
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -1276.914893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.914893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.269767 (E_RNA)
where:
Base-Base interactions energy: -860.932
where: short stacking energy: -354.468
Base-Backbone interact. energy: -1.764
local terms energy: -415.574274
where:
bonds (distance) C4'-P energy: -65.259
bonds (distance) P-C4' energy: -95.754
flat angles C4'-P-C4' energy: -90.391
flat angles P-C4'-P energy: -63.947
tors. eta vs tors. theta energy: -100.223
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: 7, replica: 8
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -1242.496675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.496675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.660872 (E_RNA)
where:
Base-Base interactions energy: -831.933
where: short stacking energy: -349.493
Base-Backbone interact. energy: -2.395
local terms energy: -409.332656
where:
bonds (distance) C4'-P energy: -76.944
bonds (distance) P-C4' energy: -76.363
flat angles C4'-P-C4' energy: -101.524
flat angles P-C4'-P energy: -61.515
tors. eta vs tors. theta energy: -92.986
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: 8, replica: 6
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -1188.366099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.366099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.946886 (E_RNA)
where:
Base-Base interactions energy: -794.867
where: short stacking energy: -326.456
Base-Backbone interact. energy: -1.391
local terms energy: -393.688945
where:
bonds (distance) C4'-P energy: -91.415
bonds (distance) P-C4' energy: -85.677
flat angles C4'-P-C4' energy: -77.200
flat angles P-C4'-P energy: -55.536
tors. eta vs tors. theta energy: -83.861
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -1156.059839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.059839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.008418 (E_RNA)
where:
Base-Base interactions energy: -791.075
where: short stacking energy: -351.349
Base-Backbone interact. energy: 0.725
local terms energy: -367.658355
where:
bonds (distance) C4'-P energy: -83.616
bonds (distance) P-C4' energy: -62.528
flat angles C4'-P-C4' energy: -72.385
flat angles P-C4'-P energy: -52.938
tors. eta vs tors. theta energy: -96.191
Dist. restrs. and SS energy: 1.949 (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: 9
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -1018.344298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.344298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.755506 (E_RNA)
where:
Base-Base interactions energy: -652.319
where: short stacking energy: -289.790
Base-Backbone interact. energy: -1.471
local terms energy: -365.964997
where:
bonds (distance) C4'-P energy: -82.888
bonds (distance) P-C4' energy: -69.596
flat angles C4'-P-C4' energy: -95.546
flat angles P-C4'-P energy: -47.915
tors. eta vs tors. theta energy: -70.020
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1785.664690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1785.664690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1786.144433 (E_RNA)
where:
Base-Base interactions energy: -1242.324
where: short stacking energy: -520.685
Base-Backbone interact. energy: -2.915
local terms energy: -540.905774
where:
bonds (distance) C4'-P energy: -91.454
bonds (distance) P-C4' energy: -101.109
flat angles C4'-P-C4' energy: -115.781
flat angles P-C4'-P energy: -70.640
tors. eta vs tors. theta energy: -161.922
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: 1
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -1695.097858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1695.097858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1697.308392 (E_RNA)
where:
Base-Base interactions energy: -1165.002
where: short stacking energy: -496.188
Base-Backbone interact. energy: -1.197
local terms energy: -531.109567
where:
bonds (distance) C4'-P energy: -97.443
bonds (distance) P-C4' energy: -81.005
flat angles C4'-P-C4' energy: -113.891
flat angles P-C4'-P energy: -78.854
tors. eta vs tors. theta energy: -159.916
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: 3, replica: 7
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -1624.479217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.479217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.800722 (E_RNA)
where:
Base-Base interactions energy: -1110.350
where: short stacking energy: -490.917
Base-Backbone interact. energy: -1.020
local terms energy: -515.430728
where:
bonds (distance) C4'-P energy: -83.566
bonds (distance) P-C4' energy: -97.495
flat angles C4'-P-C4' energy: -107.901
flat angles P-C4'-P energy: -66.977
tors. eta vs tors. theta energy: -159.490
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: 4, replica: 3
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -1564.800506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1564.800506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1565.977592 (E_RNA)
where:
Base-Base interactions energy: -1074.390
where: short stacking energy: -456.486
Base-Backbone interact. energy: -1.056
local terms energy: -490.531456
where:
bonds (distance) C4'-P energy: -84.526
bonds (distance) P-C4' energy: -102.001
flat angles C4'-P-C4' energy: -100.435
flat angles P-C4'-P energy: -67.308
tors. eta vs tors. theta energy: -136.262
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: 2
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -1365.572590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.572590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.483691 (E_RNA)
where:
Base-Base interactions energy: -917.531
where: short stacking energy: -387.183
Base-Backbone interact. energy: -0.092
local terms energy: -448.860322
where:
bonds (distance) C4'-P energy: -92.435
bonds (distance) P-C4' energy: -74.569
flat angles C4'-P-C4' energy: -94.535
flat angles P-C4'-P energy: -71.887
tors. eta vs tors. theta energy: -115.434
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: 6, replica: 8
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -1323.015239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.015239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.875759 (E_RNA)
where:
Base-Base interactions energy: -870.953
where: short stacking energy: -385.055
Base-Backbone interact. energy: 5.656
local terms energy: -459.578945
where:
bonds (distance) C4'-P energy: -92.684
bonds (distance) P-C4' energy: -89.959
flat angles C4'-P-C4' energy: -108.093
flat angles P-C4'-P energy: -60.774
tors. eta vs tors. theta energy: -108.069
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: 7, replica: 4
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -1276.865354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.865354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.535346 (E_RNA)
where:
Base-Base interactions energy: -873.852
where: short stacking energy: -387.077
Base-Backbone interact. energy: -0.944
local terms energy: -403.738957
where:
bonds (distance) C4'-P energy: -76.781
bonds (distance) P-C4' energy: -82.097
flat angles C4'-P-C4' energy: -90.546
flat angles P-C4'-P energy: -48.139
tors. eta vs tors. theta energy: -106.175
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: 8, replica: 5
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -1192.832089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.832089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.355779 (E_RNA)
where:
Base-Base interactions energy: -769.455
where: short stacking energy: -321.378
Base-Backbone interact. energy: -0.834
local terms energy: -424.066836
where:
bonds (distance) C4'-P energy: -93.429
bonds (distance) P-C4' energy: -83.503
flat angles C4'-P-C4' energy: -101.920
flat angles P-C4'-P energy: -48.535
tors. eta vs tors. theta energy: -96.680
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: 9, replica: 6
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -1161.730227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.730227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.824516 (E_RNA)
where:
Base-Base interactions energy: -777.974
where: short stacking energy: -334.675
Base-Backbone interact. energy: 0.499
local terms energy: -385.348680
where:
bonds (distance) C4'-P energy: -82.776
bonds (distance) P-C4' energy: -82.205
flat angles C4'-P-C4' energy: -83.225
flat angles P-C4'-P energy: -51.775
tors. eta vs tors. theta energy: -85.367
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: 10, replica: 9
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -1070.551080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.551080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.398403 (E_RNA)
where:
Base-Base interactions energy: -707.982
where: short stacking energy: -298.356
Base-Backbone interact. energy: -1.501
local terms energy: -361.915009
where:
bonds (distance) C4'-P energy: -73.744
bonds (distance) P-C4' energy: -75.816
flat angles C4'-P-C4' energy: -79.936
flat angles P-C4'-P energy: -56.376
tors. eta vs tors. theta energy: -76.043
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: 1, replica: 10
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -1784.619174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1784.619174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1785.350802 (E_RNA)
where:
Base-Base interactions energy: -1255.815
where: short stacking energy: -537.711
Base-Backbone interact. energy: -3.368
local terms energy: -526.166962
where:
bonds (distance) C4'-P energy: -92.578
bonds (distance) P-C4' energy: -86.250
flat angles C4'-P-C4' energy: -108.488
flat angles P-C4'-P energy: -73.630
tors. eta vs tors. theta energy: -165.221
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: 2, replica: 1
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -1688.952743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.952743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.003755 (E_RNA)
where:
Base-Base interactions energy: -1154.511
where: short stacking energy: -483.003
Base-Backbone interact. energy: -0.404
local terms energy: -535.089044
where:
bonds (distance) C4'-P energy: -98.377
bonds (distance) P-C4' energy: -99.169
flat angles C4'-P-C4' energy: -108.156
flat angles P-C4'-P energy: -74.990
tors. eta vs tors. theta energy: -154.397
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: 3, replica: 7
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -1607.604355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.604355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.612725 (E_RNA)
where:
Base-Base interactions energy: -1098.406
where: short stacking energy: -502.339
Base-Backbone interact. energy: -1.255
local terms energy: -508.951060
where:
bonds (distance) C4'-P energy: -87.577
bonds (distance) P-C4' energy: -93.349
flat angles C4'-P-C4' energy: -105.408
flat angles P-C4'-P energy: -67.750
tors. eta vs tors. theta energy: -154.867
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: 3
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -1516.550607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.550607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.071502 (E_RNA)
where:
Base-Base interactions energy: -1054.748
where: short stacking energy: -439.259
Base-Backbone interact. energy: -0.729
local terms energy: -462.594457
where:
bonds (distance) C4'-P energy: -74.040
bonds (distance) P-C4' energy: -85.463
flat angles C4'-P-C4' energy: -98.575
flat angles P-C4'-P energy: -73.404
tors. eta vs tors. theta energy: -131.114
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: 5, replica: 8
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -1325.682418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.682418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.949665 (E_RNA)
where:
Base-Base interactions energy: -894.483
where: short stacking energy: -393.008
Base-Backbone interact. energy: 0.861
local terms energy: -433.328540
where:
bonds (distance) C4'-P energy: -78.561
bonds (distance) P-C4' energy: -89.889
flat angles C4'-P-C4' energy: -88.040
flat angles P-C4'-P energy: -61.210
tors. eta vs tors. theta energy: -115.629
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: 6, replica: 2
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -1315.874645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.874645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.582249 (E_RNA)
where:
Base-Base interactions energy: -904.358
where: short stacking energy: -352.151
Base-Backbone interact. energy: -1.871
local terms energy: -410.353465
where:
bonds (distance) C4'-P energy: -85.578
bonds (distance) P-C4' energy: -73.309
flat angles C4'-P-C4' energy: -94.412
flat angles P-C4'-P energy: -47.814
tors. eta vs tors. theta energy: -109.241
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: 5
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -1233.288525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.288525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.771955 (E_RNA)
where:
Base-Base interactions energy: -831.565
where: short stacking energy: -355.216
Base-Backbone interact. energy: -0.403
local terms energy: -402.803785
where:
bonds (distance) C4'-P energy: -73.031
bonds (distance) P-C4' energy: -77.203
flat angles C4'-P-C4' energy: -90.190
flat angles P-C4'-P energy: -48.602
tors. eta vs tors. theta energy: -113.779
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: 4
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -1185.163134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.163134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.617716 (E_RNA)
where:
Base-Base interactions energy: -795.307
where: short stacking energy: -340.406
Base-Backbone interact. energy: -2.146
local terms energy: -389.164708
where:
bonds (distance) C4'-P energy: -79.296
bonds (distance) P-C4' energy: -68.025
flat angles C4'-P-C4' energy: -89.827
flat angles P-C4'-P energy: -63.049
tors. eta vs tors. theta energy: -88.967
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: 9, replica: 9
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -1097.944697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.944697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.801958 (E_RNA)
where:
Base-Base interactions energy: -737.399
where: short stacking energy: -306.540
Base-Backbone interact. energy: 0.385
local terms energy: -361.787390
where:
bonds (distance) C4'-P energy: -69.498
bonds (distance) P-C4' energy: -84.177
flat angles C4'-P-C4' energy: -76.733
flat angles P-C4'-P energy: -56.485
tors. eta vs tors. theta energy: -74.894
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: 10, replica: 6
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -1158.253116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.253116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.647744 (E_RNA)
where:
Base-Base interactions energy: -779.464
where: short stacking energy: -320.797
Base-Backbone interact. energy: 0.318
local terms energy: -380.501710
where:
bonds (distance) C4'-P energy: -75.093
bonds (distance) P-C4' energy: -75.930
flat angles C4'-P-C4' energy: -80.423
flat angles P-C4'-P energy: -69.596
tors. eta vs tors. theta energy: -79.460
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: 1, replica: 10
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -1768.146758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1768.146758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1768.537039 (E_RNA)
where:
Base-Base interactions energy: -1236.319
where: short stacking energy: -512.947
Base-Backbone interact. energy: -7.206
local terms energy: -525.012133
where:
bonds (distance) C4'-P energy: -97.323
bonds (distance) P-C4' energy: -85.945
flat angles C4'-P-C4' energy: -114.075
flat angles P-C4'-P energy: -64.248
tors. eta vs tors. theta energy: -163.420
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -1676.998290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1676.998290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.539310 (E_RNA)
where:
Base-Base interactions energy: -1143.639
where: short stacking energy: -486.866
Base-Backbone interact. energy: -0.919
local terms energy: -533.981481
where:
bonds (distance) C4'-P energy: -88.510
bonds (distance) P-C4' energy: -101.522
flat angles C4'-P-C4' energy: -114.600
flat angles P-C4'-P energy: -77.211
tors. eta vs tors. theta energy: -152.139
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: 7
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -1631.238450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1631.238450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.437292 (E_RNA)
where:
Base-Base interactions energy: -1116.489
where: short stacking energy: -480.730
Base-Backbone interact. energy: -1.780
local terms energy: -514.167440
where:
bonds (distance) C4'-P energy: -95.333
bonds (distance) P-C4' energy: -87.763
flat angles C4'-P-C4' energy: -106.181
flat angles P-C4'-P energy: -70.516
tors. eta vs tors. theta energy: -154.374
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: 4, replica: 3
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -1574.109401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1574.109401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1575.329918 (E_RNA)
where:
Base-Base interactions energy: -1089.655
where: short stacking energy: -454.959
Base-Backbone interact. energy: -0.947
local terms energy: -484.728729
where:
bonds (distance) C4'-P energy: -82.356
bonds (distance) P-C4' energy: -84.039
flat angles C4'-P-C4' energy: -107.511
flat angles P-C4'-P energy: -66.284
tors. eta vs tors. theta energy: -144.539
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: 5, replica: 8
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -1343.997905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.997905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.646683 (E_RNA)
where:
Base-Base interactions energy: -876.833
where: short stacking energy: -390.727
Base-Backbone interact. energy: -0.133
local terms energy: -468.680712
where:
bonds (distance) C4'-P energy: -77.420
bonds (distance) P-C4' energy: -99.561
flat angles C4'-P-C4' energy: -102.632
flat angles P-C4'-P energy: -70.710
tors. eta vs tors. theta energy: -118.358
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: 2
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -1354.089618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.089618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.146318 (E_RNA)
where:
Base-Base interactions energy: -927.748
where: short stacking energy: -389.146
Base-Backbone interact. energy: 0.154
local terms energy: -428.551408
where:
bonds (distance) C4'-P energy: -89.714
bonds (distance) P-C4' energy: -78.212
flat angles C4'-P-C4' energy: -98.443
flat angles P-C4'-P energy: -52.642
tors. eta vs tors. theta energy: -109.541
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: 7, replica: 5
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -1254.461307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.461307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.697813 (E_RNA)
where:
Base-Base interactions energy: -837.172
where: short stacking energy: -362.050
Base-Backbone interact. energy: 1.354
local terms energy: -419.880508
where:
bonds (distance) C4'-P energy: -73.321
bonds (distance) P-C4' energy: -90.081
flat angles C4'-P-C4' energy: -94.832
flat angles P-C4'-P energy: -62.814
tors. eta vs tors. theta energy: -98.833
Dist. restrs. and SS energy: 1.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -1186.352034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.352034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.264650 (E_RNA)
where:
Base-Base interactions energy: -801.447
where: short stacking energy: -344.207
Base-Backbone interact. energy: -1.218
local terms energy: -384.599785
where:
bonds (distance) C4'-P energy: -79.646
bonds (distance) P-C4' energy: -89.927
flat angles C4'-P-C4' energy: -76.947
flat angles P-C4'-P energy: -47.118
tors. eta vs tors. theta energy: -90.963
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: 9, replica: 9
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -1076.905449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.905449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.477266 (E_RNA)
where:
Base-Base interactions energy: -718.824
where: short stacking energy: -300.158
Base-Backbone interact. energy: -2.256
local terms energy: -356.397243
where:
bonds (distance) C4'-P energy: -72.516
bonds (distance) P-C4' energy: -67.399
flat angles C4'-P-C4' energy: -88.403
flat angles P-C4'-P energy: -47.979
tors. eta vs tors. theta energy: -80.100
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: 6
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -1132.140338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.140338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.365746 (E_RNA)
where:
Base-Base interactions energy: -748.011
where: short stacking energy: -334.990
Base-Backbone interact. energy: -0.862
local terms energy: -385.493378
where:
bonds (distance) C4'-P energy: -84.040
bonds (distance) P-C4' energy: -67.352
flat angles C4'-P-C4' energy: -92.828
flat angles P-C4'-P energy: -54.177
tors. eta vs tors. theta energy: -87.097
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: 1, replica: 10
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1793.265245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1793.265245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1793.802097 (E_RNA)
where:
Base-Base interactions energy: -1247.955
where: short stacking energy: -521.197
Base-Backbone interact. energy: -3.391
local terms energy: -542.455727
where:
bonds (distance) C4'-P energy: -95.630
bonds (distance) P-C4' energy: -93.287
flat angles C4'-P-C4' energy: -112.765
flat angles P-C4'-P energy: -74.871
tors. eta vs tors. theta energy: -165.902
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: 1
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -1689.528818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.528818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.067693 (E_RNA)
where:
Base-Base interactions energy: -1158.587
where: short stacking energy: -516.414
Base-Backbone interact. energy: 0.093
local terms energy: -533.573471
where:
bonds (distance) C4'-P energy: -108.995
bonds (distance) P-C4' energy: -90.867
flat angles C4'-P-C4' energy: -105.385
flat angles P-C4'-P energy: -73.341
tors. eta vs tors. theta energy: -154.985
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: 3, replica: 7
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -1658.546270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1658.546270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1659.959552 (E_RNA)
where:
Base-Base interactions energy: -1141.885
where: short stacking energy: -496.574
Base-Backbone interact. energy: -2.656
local terms energy: -515.418138
where:
bonds (distance) C4'-P energy: -88.321
bonds (distance) P-C4' energy: -72.787
flat angles C4'-P-C4' energy: -116.765
flat angles P-C4'-P energy: -82.562
tors. eta vs tors. theta energy: -154.983
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: 4, replica: 3
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -1529.460852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.460852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.902232 (E_RNA)
where:
Base-Base interactions energy: -1047.422
where: short stacking energy: -436.275
Base-Backbone interact. energy: -1.760
local terms energy: -480.720440
where:
bonds (distance) C4'-P energy: -81.501
bonds (distance) P-C4' energy: -87.064
flat angles C4'-P-C4' energy: -106.156
flat angles P-C4'-P energy: -69.854
tors. eta vs tors. theta energy: -136.145
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: 5, replica: 8
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -1389.296504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.296504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.762592 (E_RNA)
where:
Base-Base interactions energy: -941.152
where: short stacking energy: -412.481
Base-Backbone interact. energy: 1.177
local terms energy: -449.787543
where:
bonds (distance) C4'-P energy: -88.075
bonds (distance) P-C4' energy: -79.999
flat angles C4'-P-C4' energy: -100.795
flat angles P-C4'-P energy: -67.292
tors. eta vs tors. theta energy: -113.626
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -1325.768711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.768711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.959828 (E_RNA)
where:
Base-Base interactions energy: -877.497
where: short stacking energy: -352.162
Base-Backbone interact. energy: -1.550
local terms energy: -447.912626
where:
bonds (distance) C4'-P energy: -97.989
bonds (distance) P-C4' energy: -91.768
flat angles C4'-P-C4' energy: -99.131
flat angles P-C4'-P energy: -61.119
tors. eta vs tors. theta energy: -97.906
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: 7, replica: 5
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -1278.110163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.110163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.361819 (E_RNA)
where:
Base-Base interactions energy: -846.528
where: short stacking energy: -366.490
Base-Backbone interact. energy: -1.143
local terms energy: -431.690823
where:
bonds (distance) C4'-P energy: -96.779
bonds (distance) P-C4' energy: -70.376
flat angles C4'-P-C4' energy: -103.673
flat angles P-C4'-P energy: -56.534
tors. eta vs tors. theta energy: -104.329
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: 4
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -1155.536474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.536474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.767264 (E_RNA)
where:
Base-Base interactions energy: -768.393
where: short stacking energy: -297.046
Base-Backbone interact. energy: 0.554
local terms energy: -388.928626
where:
bonds (distance) C4'-P energy: -96.520
bonds (distance) P-C4' energy: -78.997
flat angles C4'-P-C4' energy: -85.077
flat angles P-C4'-P energy: -50.849
tors. eta vs tors. theta energy: -77.486
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: 352
Temperature: 1.300000
Total energy: -1154.768628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.768628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.030737 (E_RNA)
where:
Base-Base interactions energy: -789.506
where: short stacking energy: -331.836
Base-Backbone interact. energy: 0.875
local terms energy: -367.399947
where:
bonds (distance) C4'-P energy: -75.921
bonds (distance) P-C4' energy: -73.629
flat angles C4'-P-C4' energy: -84.305
flat angles P-C4'-P energy: -53.603
tors. eta vs tors. theta energy: -79.943
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: 10, replica: 9
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -1048.026888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.026888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.377589 (E_RNA)
where:
Base-Base interactions energy: -686.002
where: short stacking energy: -301.555
Base-Backbone interact. energy: -2.579
local terms energy: -360.797394
where:
bonds (distance) C4'-P energy: -82.612
bonds (distance) P-C4' energy: -85.483
flat angles C4'-P-C4' energy: -72.391
flat angles P-C4'-P energy: -56.520
tors. eta vs tors. theta energy: -63.791
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: 1, replica: 10
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -1780.998716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1780.998716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1782.322472 (E_RNA)
where:
Base-Base interactions energy: -1269.072
where: short stacking energy: -530.443
Base-Backbone interact. energy: -1.967
local terms energy: -511.283564
where:
bonds (distance) C4'-P energy: -81.716
bonds (distance) P-C4' energy: -79.165
flat angles C4'-P-C4' energy: -111.152
flat angles P-C4'-P energy: -76.807
tors. eta vs tors. theta energy: -162.443
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: 2, replica: 7
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -1669.973578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1669.973578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.376845 (E_RNA)
where:
Base-Base interactions energy: -1134.100
where: short stacking energy: -502.080
Base-Backbone interact. energy: -0.709
local terms energy: -536.566957
where:
bonds (distance) C4'-P energy: -95.518
bonds (distance) P-C4' energy: -104.249
flat angles C4'-P-C4' energy: -102.248
flat angles P-C4'-P energy: -71.703
tors. eta vs tors. theta energy: -162.849
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: 1
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -1596.577787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1596.577787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.311897 (E_RNA)
where:
Base-Base interactions energy: -1073.667
where: short stacking energy: -453.432
Base-Backbone interact. energy: -0.116
local terms energy: -524.529293
where:
bonds (distance) C4'-P energy: -99.555
bonds (distance) P-C4' energy: -98.097
flat angles C4'-P-C4' energy: -106.310
flat angles P-C4'-P energy: -76.343
tors. eta vs tors. theta energy: -144.224
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -1533.870021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.870021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.617627 (E_RNA)
where:
Base-Base interactions energy: -1043.594
where: short stacking energy: -459.891
Base-Backbone interact. energy: -0.646
local terms energy: -491.377612
where:
bonds (distance) C4'-P energy: -91.274
bonds (distance) P-C4' energy: -90.654
flat angles C4'-P-C4' energy: -109.272
flat angles P-C4'-P energy: -65.208
tors. eta vs tors. theta energy: -134.969
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: 8
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -1408.293167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1408.293167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1409.285763 (E_RNA)
where:
Base-Base interactions energy: -949.867
where: short stacking energy: -438.320
Base-Backbone interact. energy: -1.988
local terms energy: -457.430915
where:
bonds (distance) C4'-P energy: -86.342
bonds (distance) P-C4' energy: -76.563
flat angles C4'-P-C4' energy: -109.912
flat angles P-C4'-P energy: -56.404
tors. eta vs tors. theta energy: -128.210
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: 6, replica: 2
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -1311.985362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.985362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.474945 (E_RNA)
where:
Base-Base interactions energy: -875.209
where: short stacking energy: -377.049
Base-Backbone interact. energy: 5.976
local terms energy: -444.242128
where:
bonds (distance) C4'-P energy: -98.938
bonds (distance) P-C4' energy: -89.688
flat angles C4'-P-C4' energy: -97.877
flat angles P-C4'-P energy: -46.282
tors. eta vs tors. theta energy: -111.457
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: 7, replica: 5
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -1334.940014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.940014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.828226 (E_RNA)
where:
Base-Base interactions energy: -895.070
where: short stacking energy: -392.498
Base-Backbone interact. energy: -0.764
local terms energy: -440.994296
where:
bonds (distance) C4'-P energy: -67.988
bonds (distance) P-C4' energy: -83.292
flat angles C4'-P-C4' energy: -99.646
flat angles P-C4'-P energy: -63.609
tors. eta vs tors. theta energy: -126.459
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: 8, replica: 4
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -1185.188792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.188792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.525030 (E_RNA)
where:
Base-Base interactions energy: -781.026
where: short stacking energy: -309.059
Base-Backbone interact. energy: -2.119
local terms energy: -403.380399
where:
bonds (distance) C4'-P energy: -73.193
bonds (distance) P-C4' energy: -96.510
flat angles C4'-P-C4' energy: -93.721
flat angles P-C4'-P energy: -57.807
tors. eta vs tors. theta energy: -82.149
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: 9, replica: 6
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -1132.797259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.797259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.121987 (E_RNA)
where:
Base-Base interactions energy: -761.325
where: short stacking energy: -319.297
Base-Backbone interact. energy: -1.938
local terms energy: -370.858993
where:
bonds (distance) C4'-P energy: -71.021
bonds (distance) P-C4' energy: -86.975
flat angles C4'-P-C4' energy: -80.502
flat angles P-C4'-P energy: -44.583
tors. eta vs tors. theta energy: -87.777
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: 9
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -1058.347110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.347110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.662052 (E_RNA)
where:
Base-Base interactions energy: -688.045
where: short stacking energy: -283.860
Base-Backbone interact. energy: 8.315
local terms energy: -379.931621
where:
bonds (distance) C4'-P energy: -70.057
bonds (distance) P-C4' energy: -98.346
flat angles C4'-P-C4' energy: -82.623
flat angles P-C4'-P energy: -54.972
tors. eta vs tors. theta energy: -73.934
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: 1, replica: 10
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -1777.651633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1777.651633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1778.668803 (E_RNA)
where:
Base-Base interactions energy: -1253.915
where: short stacking energy: -533.973
Base-Backbone interact. energy: 0.512
local terms energy: -525.265484
where:
bonds (distance) C4'-P energy: -99.014
bonds (distance) P-C4' energy: -92.872
flat angles C4'-P-C4' energy: -108.714
flat angles P-C4'-P energy: -64.800
tors. eta vs tors. theta energy: -159.867
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: 2, replica: 7
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -1671.023909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1671.023909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1672.245513 (E_RNA)
where:
Base-Base interactions energy: -1126.960
where: short stacking energy: -481.436
Base-Backbone interact. energy: -1.761
local terms energy: -543.524424
where:
bonds (distance) C4'-P energy: -86.876
bonds (distance) P-C4' energy: -102.006
flat angles C4'-P-C4' energy: -116.586
flat angles P-C4'-P energy: -77.983
tors. eta vs tors. theta energy: -160.074
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: 1
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -1591.997534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.997534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1593.187759 (E_RNA)
where:
Base-Base interactions energy: -1070.528
where: short stacking energy: -454.668
Base-Backbone interact. energy: -1.467
local terms energy: -521.192789
where:
bonds (distance) C4'-P energy: -106.137
bonds (distance) P-C4' energy: -98.986
flat angles C4'-P-C4' energy: -110.050
flat angles P-C4'-P energy: -66.929
tors. eta vs tors. theta energy: -139.090
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: 4, replica: 3
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -1516.610957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.610957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.338886 (E_RNA)
where:
Base-Base interactions energy: -1030.971
where: short stacking energy: -440.631
Base-Backbone interact. energy: -1.104
local terms energy: -486.264532
where:
bonds (distance) C4'-P energy: -80.086
bonds (distance) P-C4' energy: -97.330
flat angles C4'-P-C4' energy: -109.081
flat angles P-C4'-P energy: -66.575
tors. eta vs tors. theta energy: -133.192
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: 5, replica: 8
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -1369.947150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.947150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.510498 (E_RNA)
where:
Base-Base interactions energy: -924.036
where: short stacking energy: -422.296
Base-Backbone interact. energy: 0.566
local terms energy: -447.041225
where:
bonds (distance) C4'-P energy: -72.404
bonds (distance) P-C4' energy: -84.232
flat angles C4'-P-C4' energy: -94.895
flat angles P-C4'-P energy: -69.742
tors. eta vs tors. theta energy: -125.768
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -1304.793239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.793239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.315996 (E_RNA)
where:
Base-Base interactions energy: -887.331
where: short stacking energy: -396.544
Base-Backbone interact. energy: -1.645
local terms energy: -417.339895
where:
bonds (distance) C4'-P energy: -77.301
bonds (distance) P-C4' energy: -81.114
flat angles C4'-P-C4' energy: -93.369
flat angles P-C4'-P energy: -59.774
tors. eta vs tors. theta energy: -105.782
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: 7, replica: 5
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -1287.272730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.272730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.292961 (E_RNA)
where:
Base-Base interactions energy: -856.906
where: short stacking energy: -355.945
Base-Backbone interact. energy: 0.983
local terms energy: -433.370042
where:
bonds (distance) C4'-P energy: -91.054
bonds (distance) P-C4' energy: -82.125
flat angles C4'-P-C4' energy: -96.918
flat angles P-C4'-P energy: -65.647
tors. eta vs tors. theta energy: -97.627
Dist. restrs. and SS energy: 2.020 (S_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: 354
Temperature: 1.250000
Total energy: -1206.255376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.255376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.598020 (E_RNA)
where:
Base-Base interactions energy: -805.769
where: short stacking energy: -345.909
Base-Backbone interact. energy: -2.172
local terms energy: -399.657965
where:
bonds (distance) C4'-P energy: -68.034
bonds (distance) P-C4' energy: -84.221
flat angles C4'-P-C4' energy: -96.795
flat angles P-C4'-P energy: -49.309
tors. eta vs tors. theta energy: -101.300
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: 9, replica: 6
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -1164.658330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.658330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.885907 (E_RNA)
where:
Base-Base interactions energy: -772.158
where: short stacking energy: -317.788
Base-Backbone interact. energy: -1.730
local terms energy: -393.997863
where:
bonds (distance) C4'-P energy: -62.601
bonds (distance) P-C4' energy: -77.689
flat angles C4'-P-C4' energy: -96.482
flat angles P-C4'-P energy: -68.697
tors. eta vs tors. theta energy: -88.530
Dist. restrs. and SS energy: 3.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -1043.906913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.906913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.405039 (E_RNA)
where:
Base-Base interactions energy: -703.623
where: short stacking energy: -303.332
Base-Backbone interact. energy: -0.414
local terms energy: -342.368004
where:
bonds (distance) C4'-P energy: -64.542
bonds (distance) P-C4' energy: -79.953
flat angles C4'-P-C4' energy: -67.535
flat angles P-C4'-P energy: -56.341
tors. eta vs tors. theta energy: -73.998
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: 1, replica: 10
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -1782.445141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1782.445141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1784.037640 (E_RNA)
where:
Base-Base interactions energy: -1254.176
where: short stacking energy: -511.932
Base-Backbone interact. energy: -2.753
local terms energy: -527.108004
where:
bonds (distance) C4'-P energy: -95.760
bonds (distance) P-C4' energy: -94.110
flat angles C4'-P-C4' energy: -111.156
flat angles P-C4'-P energy: -71.886
tors. eta vs tors. theta energy: -154.197
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: 7
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -1690.652102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.652102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.436299 (E_RNA)
where:
Base-Base interactions energy: -1144.039
where: short stacking energy: -516.454
Base-Backbone interact. energy: -0.234
local terms energy: -547.163154
where:
bonds (distance) C4'-P energy: -100.370
bonds (distance) P-C4' energy: -91.188
flat angles C4'-P-C4' energy: -115.170
flat angles P-C4'-P energy: -75.354
tors. eta vs tors. theta energy: -165.081
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: 1
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -1584.353302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.353302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.992501 (E_RNA)
where:
Base-Base interactions energy: -1074.688
where: short stacking energy: -464.283
Base-Backbone interact. energy: -0.855
local terms energy: -509.449706
where:
bonds (distance) C4'-P energy: -90.541
bonds (distance) P-C4' energy: -104.583
flat angles C4'-P-C4' energy: -104.229
flat angles P-C4'-P energy: -65.051
tors. eta vs tors. theta energy: -145.046
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: 4, replica: 3
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -1534.879069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1534.879069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.697279 (E_RNA)
where:
Base-Base interactions energy: -1034.956
where: short stacking energy: -432.779
Base-Backbone interact. energy: -0.064
local terms energy: -500.676821
where:
bonds (distance) C4'-P energy: -94.190
bonds (distance) P-C4' energy: -100.547
flat angles C4'-P-C4' energy: -101.126
flat angles P-C4'-P energy: -60.812
tors. eta vs tors. theta energy: -144.003
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -1369.407690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.407690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.340768 (E_RNA)
where:
Base-Base interactions energy: -914.317
where: short stacking energy: -433.682
Base-Backbone interact. energy: 0.638
local terms energy: -458.661206
where:
bonds (distance) C4'-P energy: -76.701
bonds (distance) P-C4' energy: -90.617
flat angles C4'-P-C4' energy: -95.331
flat angles P-C4'-P energy: -66.353
tors. eta vs tors. theta energy: -129.659
Dist. restrs. and SS energy: 2.933 (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: 5
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -1348.995008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.995008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.607902 (E_RNA)
where:
Base-Base interactions energy: -915.133
where: short stacking energy: -394.519
Base-Backbone interact. energy: 0.352
local terms energy: -434.827759
where:
bonds (distance) C4'-P energy: -88.680
bonds (distance) P-C4' energy: -73.793
flat angles C4'-P-C4' energy: -100.427
flat angles P-C4'-P energy: -59.021
tors. eta vs tors. theta energy: -112.906
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: 7, replica: 2
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -1250.877705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.877705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.511498 (E_RNA)
where:
Base-Base interactions energy: -821.464
where: short stacking energy: -339.020
Base-Backbone interact. energy: -0.303
local terms energy: -429.744533
where:
bonds (distance) C4'-P energy: -87.832
bonds (distance) P-C4' energy: -95.266
flat angles C4'-P-C4' energy: -92.317
flat angles P-C4'-P energy: -52.665
tors. eta vs tors. theta energy: -101.665
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: 8, replica: 4
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -1188.469832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.469832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.289007 (E_RNA)
where:
Base-Base interactions energy: -798.406
where: short stacking energy: -350.056
Base-Backbone interact. energy: -0.169
local terms energy: -390.713957
where:
bonds (distance) C4'-P energy: -90.638
bonds (distance) P-C4' energy: -67.702
flat angles C4'-P-C4' energy: -79.501
flat angles P-C4'-P energy: -48.370
tors. eta vs tors. theta energy: -104.504
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: 9, replica: 6
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -1159.811312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.811312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.730141 (E_RNA)
where:
Base-Base interactions energy: -774.496
where: short stacking energy: -331.220
Base-Backbone interact. energy: -1.335
local terms energy: -384.899461
where:
bonds (distance) C4'-P energy: -66.631
bonds (distance) P-C4' energy: -78.868
flat angles C4'-P-C4' energy: -85.536
flat angles P-C4'-P energy: -61.212
tors. eta vs tors. theta energy: -92.652
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: 9
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -1047.832852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.832852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.959896 (E_RNA)
where:
Base-Base interactions energy: -706.523
where: short stacking energy: -316.332
Base-Backbone interact. energy: -0.199
local terms energy: -343.237644
where:
bonds (distance) C4'-P energy: -69.436
bonds (distance) P-C4' energy: -82.586
flat angles C4'-P-C4' energy: -81.599
flat angles P-C4'-P energy: -33.098
tors. eta vs tors. theta energy: -76.518
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: 1, replica: 10
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -1767.926223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1767.926223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1768.965428 (E_RNA)
where:
Base-Base interactions energy: -1223.422
where: short stacking energy: -515.445
Base-Backbone interact. energy: -4.364
local terms energy: -541.179432
where:
bonds (distance) C4'-P energy: -109.615
bonds (distance) P-C4' energy: -94.453
flat angles C4'-P-C4' energy: -103.093
flat angles P-C4'-P energy: -77.860
tors. eta vs tors. theta energy: -156.159
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: 7
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -1656.648093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.648093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.772602 (E_RNA)
where:
Base-Base interactions energy: -1138.692
where: short stacking energy: -487.640
Base-Backbone interact. energy: -0.457
local terms energy: -518.622806
where:
bonds (distance) C4'-P energy: -86.022
bonds (distance) P-C4' energy: -87.147
flat angles C4'-P-C4' energy: -105.553
flat angles P-C4'-P energy: -82.718
tors. eta vs tors. theta energy: -157.184
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: 3, replica: 1
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -1593.996167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.996167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.675169 (E_RNA)
where:
Base-Base interactions energy: -1075.052
where: short stacking energy: -465.639
Base-Backbone interact. energy: -0.868
local terms energy: -518.755469
where:
bonds (distance) C4'-P energy: -90.866
bonds (distance) P-C4' energy: -93.547
flat angles C4'-P-C4' energy: -109.241
flat angles P-C4'-P energy: -82.021
tors. eta vs tors. theta energy: -143.080
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -1523.348754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.348754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.184950 (E_RNA)
where:
Base-Base interactions energy: -1045.832
where: short stacking energy: -445.215
Base-Backbone interact. energy: -0.476
local terms energy: -478.876971
where:
bonds (distance) C4'-P energy: -84.848
bonds (distance) P-C4' energy: -93.603
flat angles C4'-P-C4' energy: -99.746
flat angles P-C4'-P energy: -61.988
tors. eta vs tors. theta energy: -138.691
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: 5, replica: 8
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -1379.914937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.914937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.986400 (E_RNA)
where:
Base-Base interactions energy: -915.392
where: short stacking energy: -408.005
Base-Backbone interact. energy: -0.648
local terms energy: -464.946930
where:
bonds (distance) C4'-P energy: -92.331
bonds (distance) P-C4' energy: -78.522
flat angles C4'-P-C4' energy: -95.234
flat angles P-C4'-P energy: -65.772
tors. eta vs tors. theta energy: -133.087
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: 5
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -1345.787036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.787036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.621922 (E_RNA)
where:
Base-Base interactions energy: -881.324
where: short stacking energy: -380.111
Base-Backbone interact. energy: -0.998
local terms energy: -464.299378
where:
bonds (distance) C4'-P energy: -82.590
bonds (distance) P-C4' energy: -102.080
flat angles C4'-P-C4' energy: -94.225
flat angles P-C4'-P energy: -64.188
tors. eta vs tors. theta energy: -121.217
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: 356
Temperature: 1.200000
Total energy: -1274.255545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.255545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.461496 (E_RNA)
where:
Base-Base interactions energy: -866.072
where: short stacking energy: -352.973
Base-Backbone interact. energy: -0.441
local terms energy: -408.948102
where:
bonds (distance) C4'-P energy: -85.296
bonds (distance) P-C4' energy: -69.718
flat angles C4'-P-C4' energy: -95.165
flat angles P-C4'-P energy: -57.064
tors. eta vs tors. theta energy: -101.705
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: 8, replica: 2
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -1198.152225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.152225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.794271 (E_RNA)
where:
Base-Base interactions energy: -782.742
where: short stacking energy: -315.804
Base-Backbone interact. energy: -1.881
local terms energy: -415.170550
where:
bonds (distance) C4'-P energy: -100.007
bonds (distance) P-C4' energy: -85.768
flat angles C4'-P-C4' energy: -75.594
flat angles P-C4'-P energy: -61.061
tors. eta vs tors. theta energy: -92.740
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: 9, replica: 6
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -1083.280230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.280230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.031464 (E_RNA)
where:
Base-Base interactions energy: -717.262
where: short stacking energy: -303.352
Base-Backbone interact. energy: 1.991
local terms energy: -368.760695
where:
bonds (distance) C4'-P energy: -89.736
bonds (distance) P-C4' energy: -83.929
flat angles C4'-P-C4' energy: -75.198
flat angles P-C4'-P energy: -50.000
tors. eta vs tors. theta energy: -69.898
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: 10, replica: 9
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -1038.687543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.687543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.363734 (E_RNA)
where:
Base-Base interactions energy: -654.843
where: short stacking energy: -289.307
Base-Backbone interact. energy: 2.432
local terms energy: -389.952695
where:
bonds (distance) C4'-P energy: -92.575
bonds (distance) P-C4' energy: -83.070
flat angles C4'-P-C4' energy: -91.548
flat angles P-C4'-P energy: -47.576
tors. eta vs tors. theta energy: -75.184
Dist. restrs. and SS energy: 3.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -1770.161585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1770.161585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1770.682732 (E_RNA)
where:
Base-Base interactions energy: -1224.070
where: short stacking energy: -513.936
Base-Backbone interact. energy: -1.625
local terms energy: -544.986923
where:
bonds (distance) C4'-P energy: -99.347
bonds (distance) P-C4' energy: -93.723
flat angles C4'-P-C4' energy: -116.793
flat angles P-C4'-P energy: -73.198
tors. eta vs tors. theta energy: -161.924
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: 7
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -1652.914879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1652.914879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1653.757571 (E_RNA)
where:
Base-Base interactions energy: -1122.280
where: short stacking energy: -495.284
Base-Backbone interact. energy: -0.668
local terms energy: -530.808820
where:
bonds (distance) C4'-P energy: -95.112
bonds (distance) P-C4' energy: -82.583
flat angles C4'-P-C4' energy: -113.875
flat angles P-C4'-P energy: -79.731
tors. eta vs tors. theta energy: -159.508
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -1607.240588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.240588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.672690 (E_RNA)
where:
Base-Base interactions energy: -1105.783
where: short stacking energy: -455.695
Base-Backbone interact. energy: -1.688
local terms energy: -501.201161
where:
bonds (distance) C4'-P energy: -99.892
bonds (distance) P-C4' energy: -80.974
flat angles C4'-P-C4' energy: -105.898
flat angles P-C4'-P energy: -76.322
tors. eta vs tors. theta energy: -138.115
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: 4, replica: 3
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -1478.518211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1478.518211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1479.931364 (E_RNA)
where:
Base-Base interactions energy: -1008.889
where: short stacking energy: -444.208
Base-Backbone interact. energy: -1.732
local terms energy: -469.310473
where:
bonds (distance) C4'-P energy: -91.093
bonds (distance) P-C4' energy: -88.617
flat angles C4'-P-C4' energy: -104.159
flat angles P-C4'-P energy: -51.081
tors. eta vs tors. theta energy: -134.359
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: 5, replica: 8
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -1360.885953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.885953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.349270 (E_RNA)
where:
Base-Base interactions energy: -913.364
where: short stacking energy: -413.235
Base-Backbone interact. energy: -2.635
local terms energy: -446.349446
where:
bonds (distance) C4'-P energy: -78.938
bonds (distance) P-C4' energy: -97.473
flat angles C4'-P-C4' energy: -88.834
flat angles P-C4'-P energy: -65.835
tors. eta vs tors. theta energy: -115.269
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -1312.480119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.480119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.990429 (E_RNA)
where:
Base-Base interactions energy: -889.025
where: short stacking energy: -399.174
Base-Backbone interact. energy: -2.106
local terms energy: -422.859198
where:
bonds (distance) C4'-P energy: -73.762
bonds (distance) P-C4' energy: -81.421
flat angles C4'-P-C4' energy: -94.923
flat angles P-C4'-P energy: -59.566
tors. eta vs tors. theta energy: -113.188
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: 7, replica: 5
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -1288.470734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.470734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.359310 (E_RNA)
where:
Base-Base interactions energy: -853.033
where: short stacking energy: -371.983
Base-Backbone interact. energy: -0.200
local terms energy: -436.126437
where:
bonds (distance) C4'-P energy: -82.383
bonds (distance) P-C4' energy: -85.747
flat angles C4'-P-C4' energy: -103.574
flat angles P-C4'-P energy: -64.078
tors. eta vs tors. theta energy: -100.344
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: 8, replica: 2
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -1196.697834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.697834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.513273 (E_RNA)
where:
Base-Base interactions energy: -800.739
where: short stacking energy: -333.433
Base-Backbone interact. energy: -1.321
local terms energy: -396.453468
where:
bonds (distance) C4'-P energy: -81.708
bonds (distance) P-C4' energy: -72.351
flat angles C4'-P-C4' energy: -81.226
flat angles P-C4'-P energy: -64.720
tors. eta vs tors. theta energy: -96.449
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: 9, replica: 6
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -1072.288430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.288430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.164300 (E_RNA)
where:
Base-Base interactions energy: -708.564
where: short stacking energy: -303.455
Base-Backbone interact. energy: 2.336
local terms energy: -366.936440
where:
bonds (distance) C4'-P energy: -82.953
bonds (distance) P-C4' energy: -78.702
flat angles C4'-P-C4' energy: -73.623
flat angles P-C4'-P energy: -51.178
tors. eta vs tors. theta energy: -80.481
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: 10, replica: 9
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -1064.494595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.494595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.956205 (E_RNA)
where:
Base-Base interactions energy: -710.100
where: short stacking energy: -304.638
Base-Backbone interact. energy: -1.605
local terms energy: -354.251889
where:
bonds (distance) C4'-P energy: -78.644
bonds (distance) P-C4' energy: -73.762
flat angles C4'-P-C4' energy: -81.788
flat angles P-C4'-P energy: -40.273
tors. eta vs tors. theta energy: -79.785
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: 10
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -1766.645108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1766.645108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1767.086023 (E_RNA)
where:
Base-Base interactions energy: -1216.920
where: short stacking energy: -506.528
Base-Backbone interact. energy: -4.474
local terms energy: -545.691563
where:
bonds (distance) C4'-P energy: -95.616
bonds (distance) P-C4' energy: -103.255
flat angles C4'-P-C4' energy: -112.210
flat angles P-C4'-P energy: -77.325
tors. eta vs tors. theta energy: -157.286
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -1654.497015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.497015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.855629 (E_RNA)
where:
Base-Base interactions energy: -1136.551
where: short stacking energy: -505.982
Base-Backbone interact. energy: -0.592
local terms energy: -518.712884
where:
bonds (distance) C4'-P energy: -85.871
bonds (distance) P-C4' energy: -92.645
flat angles C4'-P-C4' energy: -112.362
flat angles P-C4'-P energy: -71.410
tors. eta vs tors. theta energy: -156.424
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: 1
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -1592.973493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.973493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.619624 (E_RNA)
where:
Base-Base interactions energy: -1095.424
where: short stacking energy: -455.570
Base-Backbone interact. energy: -1.478
local terms energy: -497.717738
where:
bonds (distance) C4'-P energy: -93.158
bonds (distance) P-C4' energy: -94.350
flat angles C4'-P-C4' energy: -109.844
flat angles P-C4'-P energy: -55.568
tors. eta vs tors. theta energy: -144.797
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: 4, replica: 3
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -1508.388151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1508.388151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1509.801324 (E_RNA)
where:
Base-Base interactions energy: -1025.123
where: short stacking energy: -428.041
Base-Backbone interact. energy: -1.000
local terms energy: -483.677889
where:
bonds (distance) C4'-P energy: -78.295
bonds (distance) P-C4' energy: -97.853
flat angles C4'-P-C4' energy: -109.108
flat angles P-C4'-P energy: -67.023
tors. eta vs tors. theta energy: -131.399
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: 5, replica: 8
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -1384.803396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1384.803396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1385.926607 (E_RNA)
where:
Base-Base interactions energy: -917.592
where: short stacking energy: -414.746
Base-Backbone interact. energy: -2.256
local terms energy: -466.079010
where:
bonds (distance) C4'-P energy: -76.098
bonds (distance) P-C4' energy: -97.550
flat angles C4'-P-C4' energy: -105.291
flat angles P-C4'-P energy: -66.602
tors. eta vs tors. theta energy: -120.539
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: 6, replica: 4
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -1310.069369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.069369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.483831 (E_RNA)
where:
Base-Base interactions energy: -876.431
where: short stacking energy: -375.229
Base-Backbone interact. energy: -0.866
local terms energy: -434.186492
where:
bonds (distance) C4'-P energy: -79.627
bonds (distance) P-C4' energy: -95.182
flat angles C4'-P-C4' energy: -90.177
flat angles P-C4'-P energy: -65.639
tors. eta vs tors. theta energy: -103.561
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -1271.728768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.728768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.076386 (E_RNA)
where:
Base-Base interactions energy: -855.515
where: short stacking energy: -370.198
Base-Backbone interact. energy: 2.675
local terms energy: -420.236870
where:
bonds (distance) C4'-P energy: -79.574
bonds (distance) P-C4' energy: -77.661
flat angles C4'-P-C4' energy: -85.958
flat angles P-C4'-P energy: -67.206
tors. eta vs tors. theta energy: -109.837
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: 8, replica: 2
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -1213.060750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.060750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.134349 (E_RNA)
where:
Base-Base interactions energy: -812.627
where: short stacking energy: -348.078
Base-Backbone interact. energy: 4.602
local terms energy: -406.108955
where:
bonds (distance) C4'-P energy: -71.857
bonds (distance) P-C4' energy: -88.136
flat angles C4'-P-C4' energy: -91.300
flat angles P-C4'-P energy: -52.589
tors. eta vs tors. theta energy: -102.226
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: 9, replica: 6
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -1087.570042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.570042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.559112 (E_RNA)
where:
Base-Base interactions energy: -712.946
where: short stacking energy: -303.375
Base-Backbone interact. energy: -2.154
local terms energy: -374.459435
where:
bonds (distance) C4'-P energy: -82.968
bonds (distance) P-C4' energy: -71.448
flat angles C4'-P-C4' energy: -78.774
flat angles P-C4'-P energy: -60.900
tors. eta vs tors. theta energy: -80.369
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: 10, replica: 9
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -1043.866733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.866733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.425453 (E_RNA)
where:
Base-Base interactions energy: -689.086
where: short stacking energy: -262.414
Base-Backbone interact. energy: -1.670
local terms energy: -355.670188
where:
bonds (distance) C4'-P energy: -78.266
bonds (distance) P-C4' energy: -93.857
flat angles C4'-P-C4' energy: -86.935
flat angles P-C4'-P energy: -44.336
tors. eta vs tors. theta energy: -52.277
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: 10
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -1775.379010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1775.379010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1776.287767 (E_RNA)
where:
Base-Base interactions energy: -1234.610
where: short stacking energy: -518.740
Base-Backbone interact. energy: -2.924
local terms energy: -538.753571
where:
bonds (distance) C4'-P energy: -96.670
bonds (distance) P-C4' energy: -97.652
flat angles C4'-P-C4' energy: -104.430
flat angles P-C4'-P energy: -76.704
tors. eta vs tors. theta energy: -163.298
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: 7
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -1677.420920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.166494 (E_RNA)
where:
Base-Base interactions energy: -1153.583
where: short stacking energy: -508.095
Base-Backbone interact. energy: -0.994
local terms energy: -523.590049
where:
bonds (distance) C4'-P energy: -86.092
bonds (distance) P-C4' energy: -102.384
flat angles C4'-P-C4' energy: -93.477
flat angles P-C4'-P energy: -75.004
tors. eta vs tors. theta energy: -166.634
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: 1
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -1614.161084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.161084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.885710 (E_RNA)
where:
Base-Base interactions energy: -1122.207
where: short stacking energy: -469.120
Base-Backbone interact. energy: -1.020
local terms energy: -491.659094
where:
bonds (distance) C4'-P energy: -81.646
bonds (distance) P-C4' energy: -90.436
flat angles C4'-P-C4' energy: -99.557
flat angles P-C4'-P energy: -79.368
tors. eta vs tors. theta energy: -140.652
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: 3
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -1571.337618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.337618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1572.267974 (E_RNA)
where:
Base-Base interactions energy: -1055.808
where: short stacking energy: -460.578
Base-Backbone interact. energy: -1.633
local terms energy: -514.827468
where:
bonds (distance) C4'-P energy: -98.138
bonds (distance) P-C4' energy: -88.008
flat angles C4'-P-C4' energy: -108.417
flat angles P-C4'-P energy: -78.360
tors. eta vs tors. theta energy: -141.905
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: 8
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -1402.127089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1402.127089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1403.710030 (E_RNA)
where:
Base-Base interactions energy: -937.524
where: short stacking energy: -429.417
Base-Backbone interact. energy: 6.873
local terms energy: -473.059299
where:
bonds (distance) C4'-P energy: -92.585
bonds (distance) P-C4' energy: -86.822
flat angles C4'-P-C4' energy: -99.232
flat angles P-C4'-P energy: -73.931
tors. eta vs tors. theta energy: -120.489
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: 5
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -1330.220026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.220026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.198888 (E_RNA)
where:
Base-Base interactions energy: -908.117
where: short stacking energy: -387.558
Base-Backbone interact. energy: -1.952
local terms energy: -421.129005
where:
bonds (distance) C4'-P energy: -71.973
bonds (distance) P-C4' energy: -79.417
flat angles C4'-P-C4' energy: -99.565
flat angles P-C4'-P energy: -63.000
tors. eta vs tors. theta energy: -107.174
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -1251.047751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.047751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.842367 (E_RNA)
where:
Base-Base interactions energy: -817.997
where: short stacking energy: -351.986
Base-Backbone interact. energy: -0.792
local terms energy: -434.053578
where:
bonds (distance) C4'-P energy: -85.837
bonds (distance) P-C4' energy: -84.841
flat angles C4'-P-C4' energy: -101.197
flat angles P-C4'-P energy: -63.370
tors. eta vs tors. theta energy: -98.809
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: 8, replica: 2
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -1174.114814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.114814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.871332 (E_RNA)
where:
Base-Base interactions energy: -781.096
where: short stacking energy: -322.894
Base-Backbone interact. energy: -1.086
local terms energy: -394.689210
where:
bonds (distance) C4'-P energy: -81.867
bonds (distance) P-C4' energy: -80.190
flat angles C4'-P-C4' energy: -84.913
flat angles P-C4'-P energy: -53.852
tors. eta vs tors. theta energy: -93.867
Dist. restrs. and SS energy: 2.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -1087.351028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.351028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.912300 (E_RNA)
where:
Base-Base interactions energy: -706.334
where: short stacking energy: -298.275
Base-Backbone interact. energy: -2.135
local terms energy: -380.443116
where:
bonds (distance) C4'-P energy: -83.676
bonds (distance) P-C4' energy: -81.351
flat angles C4'-P-C4' energy: -92.863
flat angles P-C4'-P energy: -45.023
tors. eta vs tors. theta energy: -77.530
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: 9
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -1072.475729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.475729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.657574 (E_RNA)
where:
Base-Base interactions energy: -707.972
where: short stacking energy: -311.619
Base-Backbone interact. energy: 1.105
local terms energy: -366.790958
where:
bonds (distance) C4'-P energy: -69.119
bonds (distance) P-C4' energy: -86.776
flat angles C4'-P-C4' energy: -77.714
flat angles P-C4'-P energy: -51.084
tors. eta vs tors. theta energy: -82.098
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: 1, replica: 10
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1737.854827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1737.854827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1738.587564 (E_RNA)
where:
Base-Base interactions energy: -1210.387
where: short stacking energy: -490.939
Base-Backbone interact. energy: 2.743
local terms energy: -530.944033
where:
bonds (distance) C4'-P energy: -94.481
bonds (distance) P-C4' energy: -92.151
flat angles C4'-P-C4' energy: -108.700
flat angles P-C4'-P energy: -77.240
tors. eta vs tors. theta energy: -158.373
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -1678.239845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.239845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.790544 (E_RNA)
where:
Base-Base interactions energy: -1159.287
where: short stacking energy: -489.738
Base-Backbone interact. energy: -0.849
local terms energy: -518.654480
where:
bonds (distance) C4'-P energy: -93.757
bonds (distance) P-C4' energy: -89.649
flat angles C4'-P-C4' energy: -108.806
flat angles P-C4'-P energy: -73.390
tors. eta vs tors. theta energy: -153.052
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -1605.966279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.966279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.859722 (E_RNA)
where:
Base-Base interactions energy: -1098.009
where: short stacking energy: -461.470
Base-Backbone interact. energy: 1.714
local terms energy: -510.565408
where:
bonds (distance) C4'-P energy: -83.782
bonds (distance) P-C4' energy: -103.702
flat angles C4'-P-C4' energy: -101.373
flat angles P-C4'-P energy: -67.107
tors. eta vs tors. theta energy: -154.601
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: 3
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -1539.530759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.530759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.680162 (E_RNA)
where:
Base-Base interactions energy: -1073.507
where: short stacking energy: -443.224
Base-Backbone interact. energy: -0.121
local terms energy: -468.051692
where:
bonds (distance) C4'-P energy: -76.108
bonds (distance) P-C4' energy: -83.248
flat angles C4'-P-C4' energy: -104.702
flat angles P-C4'-P energy: -70.271
tors. eta vs tors. theta energy: -133.722
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: 5, replica: 5
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -1331.342917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.342917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.954647 (E_RNA)
where:
Base-Base interactions energy: -888.982
where: short stacking energy: -376.632
Base-Backbone interact. energy: -0.678
local terms energy: -443.295155
where:
bonds (distance) C4'-P energy: -84.473
bonds (distance) P-C4' energy: -86.320
flat angles C4'-P-C4' energy: -93.582
flat angles P-C4'-P energy: -69.219
tors. eta vs tors. theta energy: -109.701
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: 6, replica: 8
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -1328.553197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.553197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.639826 (E_RNA)
where:
Base-Base interactions energy: -886.677
where: short stacking energy: -376.977
Base-Backbone interact. energy: -1.720
local terms energy: -441.242588
where:
bonds (distance) C4'-P energy: -85.858
bonds (distance) P-C4' energy: -74.619
flat angles C4'-P-C4' energy: -106.031
flat angles P-C4'-P energy: -55.639
tors. eta vs tors. theta energy: -119.096
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: 7, replica: 2
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -1199.910078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.910078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.761898 (E_RNA)
where:
Base-Base interactions energy: -789.108
where: short stacking energy: -357.534
Base-Backbone interact. energy: -1.182
local terms energy: -411.471658
where:
bonds (distance) C4'-P energy: -90.309
bonds (distance) P-C4' energy: -68.494
flat angles C4'-P-C4' energy: -91.827
flat angles P-C4'-P energy: -66.709
tors. eta vs tors. theta energy: -94.133
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: 8, replica: 4
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -1191.235269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.235269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.315379 (E_RNA)
where:
Base-Base interactions energy: -787.235
where: short stacking energy: -339.890
Base-Backbone interact. energy: -0.074
local terms energy: -405.006184
where:
bonds (distance) C4'-P energy: -84.328
bonds (distance) P-C4' energy: -79.642
flat angles C4'-P-C4' energy: -81.310
flat angles P-C4'-P energy: -60.299
tors. eta vs tors. theta energy: -99.427
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: 9, replica: 6
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -1136.582928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.582928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.263684 (E_RNA)
where:
Base-Base interactions energy: -772.023
where: short stacking energy: -333.588
Base-Backbone interact. energy: -0.045
local terms energy: -366.195830
where:
bonds (distance) C4'-P energy: -61.049
bonds (distance) P-C4' energy: -80.877
flat angles C4'-P-C4' energy: -87.514
flat angles P-C4'-P energy: -50.824
tors. eta vs tors. theta energy: -85.932
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: 10, replica: 9
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -1017.050578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.050578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.219597 (E_RNA)
where:
Base-Base interactions energy: -688.351
where: short stacking energy: -286.524
Base-Backbone interact. energy: -2.051
local terms energy: -328.817163
where:
bonds (distance) C4'-P energy: -70.893
bonds (distance) P-C4' energy: -79.251
flat angles C4'-P-C4' energy: -67.703
flat angles P-C4'-P energy: -41.107
tors. eta vs tors. theta energy: -69.864
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: 1, replica: 10
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -1725.024175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1725.024175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1727.619269 (E_RNA)
where:
Base-Base interactions energy: -1198.827
where: short stacking energy: -500.618
Base-Backbone interact. energy: -0.881
local terms energy: -527.911152
where:
bonds (distance) C4'-P energy: -95.895
bonds (distance) P-C4' energy: -108.967
flat angles C4'-P-C4' energy: -101.181
flat angles P-C4'-P energy: -73.519
tors. eta vs tors. theta energy: -148.350
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: 2, replica: 7
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -1691.181550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.181550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.859093 (E_RNA)
where:
Base-Base interactions energy: -1127.626
where: short stacking energy: -510.506
Base-Backbone interact. energy: -0.016
local terms energy: -564.217800
where:
bonds (distance) C4'-P energy: -103.022
bonds (distance) P-C4' energy: -104.300
flat angles C4'-P-C4' energy: -111.270
flat angles P-C4'-P energy: -80.545
tors. eta vs tors. theta energy: -165.081
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: 1
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -1607.505227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.505227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.741671 (E_RNA)
where:
Base-Base interactions energy: -1095.551
where: short stacking energy: -443.875
Base-Backbone interact. energy: -0.989
local terms energy: -511.201372
where:
bonds (distance) C4'-P energy: -89.049
bonds (distance) P-C4' energy: -99.206
flat angles C4'-P-C4' energy: -104.323
flat angles P-C4'-P energy: -76.233
tors. eta vs tors. theta energy: -142.390
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -1505.794743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1505.794743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1507.547491 (E_RNA)
where:
Base-Base interactions energy: -1028.696
where: short stacking energy: -437.223
Base-Backbone interact. energy: -2.695
local terms energy: -476.156287
where:
bonds (distance) C4'-P energy: -84.915
bonds (distance) P-C4' energy: -88.426
flat angles C4'-P-C4' energy: -102.505
flat angles P-C4'-P energy: -71.592
tors. eta vs tors. theta energy: -128.719
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: 5
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -1377.868659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.868659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.419152 (E_RNA)
where:
Base-Base interactions energy: -916.097
where: short stacking energy: -405.368
Base-Backbone interact. energy: -1.856
local terms energy: -462.466530
where:
bonds (distance) C4'-P energy: -67.914
bonds (distance) P-C4' energy: -95.182
flat angles C4'-P-C4' energy: -97.388
flat angles P-C4'-P energy: -74.054
tors. eta vs tors. theta energy: -127.929
Dist. restrs. and SS energy: 2.550 (S_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: 361
Temperature: 1.150000
Total energy: -1314.720179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.720179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.579286 (E_RNA)
where:
Base-Base interactions energy: -877.944
where: short stacking energy: -381.090
Base-Backbone interact. energy: -0.942
local terms energy: -436.693571
where:
bonds (distance) C4'-P energy: -77.256
bonds (distance) P-C4' energy: -95.448
flat angles C4'-P-C4' energy: -84.324
flat angles P-C4'-P energy: -73.585
tors. eta vs tors. theta energy: -106.081
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -1235.349912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.349912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.803496 (E_RNA)
where:
Base-Base interactions energy: -830.594
where: short stacking energy: -351.001
Base-Backbone interact. energy: 0.710
local terms energy: -407.918817
where:
bonds (distance) C4'-P energy: -86.133
bonds (distance) P-C4' energy: -67.836
flat angles C4'-P-C4' energy: -94.598
flat angles P-C4'-P energy: -60.019
tors. eta vs tors. theta energy: -99.333
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: 8, replica: 4
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -1215.760989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.760989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.938422 (E_RNA)
where:
Base-Base interactions energy: -816.788
where: short stacking energy: -353.530
Base-Backbone interact. energy: -1.499
local terms energy: -398.651887
where:
bonds (distance) C4'-P energy: -73.018
bonds (distance) P-C4' energy: -87.472
flat angles C4'-P-C4' energy: -79.390
flat angles P-C4'-P energy: -66.041
tors. eta vs tors. theta energy: -92.731
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: 9, replica: 6
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -1118.348562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.348562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.890322 (E_RNA)
where:
Base-Base interactions energy: -730.776
where: short stacking energy: -323.086
Base-Backbone interact. energy: -1.505
local terms energy: -386.609143
where:
bonds (distance) C4'-P energy: -83.575
bonds (distance) P-C4' energy: -87.492
flat angles C4'-P-C4' energy: -88.147
flat angles P-C4'-P energy: -46.863
tors. eta vs tors. theta energy: -80.532
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: 10, replica: 9
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -1092.522568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.522568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.992783 (E_RNA)
where:
Base-Base interactions energy: -709.472
where: short stacking energy: -313.559
Base-Backbone interact. energy: 0.060
local terms energy: -386.581313
where:
bonds (distance) C4'-P energy: -84.331
bonds (distance) P-C4' energy: -76.917
flat angles C4'-P-C4' energy: -88.010
flat angles P-C4'-P energy: -48.955
tors. eta vs tors. theta energy: -88.369
Dist. restrs. and SS energy: 3.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -1746.822580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1746.822580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.306396 (E_RNA)
where:
Base-Base interactions energy: -1212.513
where: short stacking energy: -497.203
Base-Backbone interact. energy: -1.025
local terms energy: -533.768686
where:
bonds (distance) C4'-P energy: -93.976
bonds (distance) P-C4' energy: -98.440
flat angles C4'-P-C4' energy: -112.777
flat angles P-C4'-P energy: -79.660
tors. eta vs tors. theta energy: -148.915
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: 2, replica: 7
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -1660.139025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1660.139025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.070195 (E_RNA)
where:
Base-Base interactions energy: -1148.186
where: short stacking energy: -502.696
Base-Backbone interact. energy: -2.125
local terms energy: -510.759695
where:
bonds (distance) C4'-P energy: -83.372
bonds (distance) P-C4' energy: -92.171
flat angles C4'-P-C4' energy: -103.268
flat angles P-C4'-P energy: -67.759
tors. eta vs tors. theta energy: -164.189
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -1621.285452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1621.285452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.747416 (E_RNA)
where:
Base-Base interactions energy: -1118.147
where: short stacking energy: -466.899
Base-Backbone interact. energy: -0.420
local terms energy: -504.180983
where:
bonds (distance) C4'-P energy: -83.218
bonds (distance) P-C4' energy: -101.323
flat angles C4'-P-C4' energy: -94.520
flat angles P-C4'-P energy: -81.678
tors. eta vs tors. theta energy: -143.442
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: 4, replica: 3
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -1525.435203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1525.435203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1526.214247 (E_RNA)
where:
Base-Base interactions energy: -1019.939
where: short stacking energy: -420.206
Base-Backbone interact. energy: -0.341
local terms energy: -505.934055
where:
bonds (distance) C4'-P energy: -94.067
bonds (distance) P-C4' energy: -100.984
flat angles C4'-P-C4' energy: -108.105
flat angles P-C4'-P energy: -70.664
tors. eta vs tors. theta energy: -132.114
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: 5, replica: 8
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -1347.194480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.194480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.111995 (E_RNA)
where:
Base-Base interactions energy: -896.974
where: short stacking energy: -393.091
Base-Backbone interact. energy: -1.111
local terms energy: -451.027282
where:
bonds (distance) C4'-P energy: -73.928
bonds (distance) P-C4' energy: -90.235
flat angles C4'-P-C4' energy: -101.354
flat angles P-C4'-P energy: -64.774
tors. eta vs tors. theta energy: -120.737
Dist. restrs. and SS energy: 1.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -1311.179402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.179402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.521228 (E_RNA)
where:
Base-Base interactions energy: -899.803
where: short stacking energy: -399.372
Base-Backbone interact. energy: -2.296
local terms energy: -410.421547
where:
bonds (distance) C4'-P energy: -79.325
bonds (distance) P-C4' energy: -81.160
flat angles C4'-P-C4' energy: -85.687
flat angles P-C4'-P energy: -52.287
tors. eta vs tors. theta energy: -111.962
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -1220.266007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.266007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.154218 (E_RNA)
where:
Base-Base interactions energy: -814.502
where: short stacking energy: -351.251
Base-Backbone interact. energy: -0.050
local terms energy: -407.602226
where:
bonds (distance) C4'-P energy: -76.873
bonds (distance) P-C4' energy: -86.407
flat angles C4'-P-C4' energy: -89.174
flat angles P-C4'-P energy: -64.378
tors. eta vs tors. theta energy: -90.770
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: 8, replica: 4
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -1202.365367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.365367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.364579 (E_RNA)
where:
Base-Base interactions energy: -831.911
where: short stacking energy: -349.861
Base-Backbone interact. energy: 0.638
local terms energy: -372.092004
where:
bonds (distance) C4'-P energy: -53.116
bonds (distance) P-C4' energy: -83.608
flat angles C4'-P-C4' energy: -84.050
flat angles P-C4'-P energy: -61.287
tors. eta vs tors. theta energy: -90.031
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: 9
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -1066.503193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.503193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.756762 (E_RNA)
where:
Base-Base interactions energy: -689.814
where: short stacking energy: -299.386
Base-Backbone interact. energy: 1.448
local terms energy: -380.391337
where:
bonds (distance) C4'-P energy: -85.997
bonds (distance) P-C4' energy: -75.531
flat angles C4'-P-C4' energy: -88.546
flat angles P-C4'-P energy: -56.368
tors. eta vs tors. theta energy: -73.950
Dist. restrs. and SS energy: 2.254 (S_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: -1058.928863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.928863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.914995 (E_RNA)
where:
Base-Base interactions energy: -687.420
where: short stacking energy: -280.823
Base-Backbone interact. energy: -0.335
local terms energy: -373.159998
where:
bonds (distance) C4'-P energy: -70.113
bonds (distance) P-C4' energy: -76.564
flat angles C4'-P-C4' energy: -83.604
flat angles P-C4'-P energy: -63.980
tors. eta vs tors. theta energy: -78.900
Dist. restrs. and SS energy: 1.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1753.880081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1753.880081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1755.165118 (E_RNA)
where:
Base-Base interactions energy: -1226.140
where: short stacking energy: -508.751
Base-Backbone interact. energy: -0.570
local terms energy: -528.456002
where:
bonds (distance) C4'-P energy: -89.128
bonds (distance) P-C4' energy: -90.846
flat angles C4'-P-C4' energy: -106.296
flat angles P-C4'-P energy: -84.561
tors. eta vs tors. theta energy: -157.625
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: 7
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -1679.712588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.712588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.306313 (E_RNA)
where:
Base-Base interactions energy: -1154.207
where: short stacking energy: -544.005
Base-Backbone interact. energy: -0.925
local terms energy: -526.173909
where:
bonds (distance) C4'-P energy: -93.414
bonds (distance) P-C4' energy: -88.230
flat angles C4'-P-C4' energy: -109.494
flat angles P-C4'-P energy: -70.357
tors. eta vs tors. theta energy: -164.679
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: 1
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -1633.174758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1633.174758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1633.699806 (E_RNA)
where:
Base-Base interactions energy: -1125.692
where: short stacking energy: -475.417
Base-Backbone interact. energy: -1.070
local terms energy: -506.937339
where:
bonds (distance) C4'-P energy: -92.664
bonds (distance) P-C4' energy: -95.096
flat angles C4'-P-C4' energy: -97.273
flat angles P-C4'-P energy: -71.912
tors. eta vs tors. theta energy: -149.992
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: 4, replica: 3
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -1573.438819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1573.438819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.869043 (E_RNA)
where:
Base-Base interactions energy: -1068.189
where: short stacking energy: -467.171
Base-Backbone interact. energy: -2.600
local terms energy: -504.080380
where:
bonds (distance) C4'-P energy: -94.875
bonds (distance) P-C4' energy: -87.006
flat angles C4'-P-C4' energy: -117.514
flat angles P-C4'-P energy: -72.069
tors. eta vs tors. theta energy: -132.617
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: 5, replica: 8
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -1389.116048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1389.116048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1389.818194 (E_RNA)
where:
Base-Base interactions energy: -929.489
where: short stacking energy: -405.535
Base-Backbone interact. energy: -1.299
local terms energy: -459.029389
where:
bonds (distance) C4'-P energy: -82.059
bonds (distance) P-C4' energy: -89.895
flat angles C4'-P-C4' energy: -102.987
flat angles P-C4'-P energy: -59.733
tors. eta vs tors. theta energy: -124.356
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: 6, replica: 5
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -1312.853761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.853761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.186854 (E_RNA)
where:
Base-Base interactions energy: -875.333
where: short stacking energy: -359.399
Base-Backbone interact. energy: -2.375
local terms energy: -436.479151
where:
bonds (distance) C4'-P energy: -82.961
bonds (distance) P-C4' energy: -89.214
flat angles C4'-P-C4' energy: -92.338
flat angles P-C4'-P energy: -60.604
tors. eta vs tors. theta energy: -111.362
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: 7, replica: 2
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -1207.737031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.737031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.102424 (E_RNA)
where:
Base-Base interactions energy: -808.781
where: short stacking energy: -337.933
Base-Backbone interact. energy: 2.015
local terms energy: -402.336186
where:
bonds (distance) C4'-P energy: -76.826
bonds (distance) P-C4' energy: -95.745
flat angles C4'-P-C4' energy: -85.463
flat angles P-C4'-P energy: -55.715
tors. eta vs tors. theta energy: -88.587
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: 4
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -1224.702144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.702144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.484685 (E_RNA)
where:
Base-Base interactions energy: -814.084
where: short stacking energy: -347.960
Base-Backbone interact. energy: 2.644
local terms energy: -414.044476
where:
bonds (distance) C4'-P energy: -84.206
bonds (distance) P-C4' energy: -78.390
flat angles C4'-P-C4' energy: -97.937
flat angles P-C4'-P energy: -64.774
tors. eta vs tors. theta energy: -88.737
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -1158.860924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.860924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.481299 (E_RNA)
where:
Base-Base interactions energy: -747.467
where: short stacking energy: -329.070
Base-Backbone interact. energy: -1.658
local terms energy: -410.355741
where:
bonds (distance) C4'-P energy: -79.371
bonds (distance) P-C4' energy: -83.577
flat angles C4'-P-C4' energy: -94.022
flat angles P-C4'-P energy: -66.248
tors. eta vs tors. theta energy: -87.138
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: 10, replica: 6
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -1077.532428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.532428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.179789 (E_RNA)
where:
Base-Base interactions energy: -724.059
where: short stacking energy: -300.832
Base-Backbone interact. energy: 0.279
local terms energy: -354.399800
where:
bonds (distance) C4'-P energy: -61.343
bonds (distance) P-C4' energy: -84.143
flat angles C4'-P-C4' energy: -87.289
flat angles P-C4'-P energy: -50.303
tors. eta vs tors. theta energy: -71.322
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1747.149539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.149539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1748.993545 (E_RNA)
where:
Base-Base interactions energy: -1214.705
where: short stacking energy: -499.429
Base-Backbone interact. energy: -1.908
local terms energy: -532.380950
where:
bonds (distance) C4'-P energy: -92.610
bonds (distance) P-C4' energy: -95.840
flat angles C4'-P-C4' energy: -113.888
flat angles P-C4'-P energy: -79.802
tors. eta vs tors. theta energy: -150.241
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: 2, replica: 7
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -1666.255207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.255207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.241931 (E_RNA)
where:
Base-Base interactions energy: -1138.330
where: short stacking energy: -487.891
Base-Backbone interact. energy: -1.686
local terms energy: -528.225629
where:
bonds (distance) C4'-P energy: -93.181
bonds (distance) P-C4' energy: -92.544
flat angles C4'-P-C4' energy: -115.687
flat angles P-C4'-P energy: -79.395
tors. eta vs tors. theta energy: -147.418
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: 1
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -1634.660860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.660860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.086169 (E_RNA)
where:
Base-Base interactions energy: -1138.268
where: short stacking energy: -473.348
Base-Backbone interact. energy: -1.321
local terms energy: -495.496790
where:
bonds (distance) C4'-P energy: -89.279
bonds (distance) P-C4' energy: -83.412
flat angles C4'-P-C4' energy: -107.343
flat angles P-C4'-P energy: -67.152
tors. eta vs tors. theta energy: -148.310
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -1553.806240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.806240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.462384 (E_RNA)
where:
Base-Base interactions energy: -1058.622
where: short stacking energy: -453.901
Base-Backbone interact. energy: -1.073
local terms energy: -494.767170
where:
bonds (distance) C4'-P energy: -84.888
bonds (distance) P-C4' energy: -85.705
flat angles C4'-P-C4' energy: -109.117
flat angles P-C4'-P energy: -75.596
tors. eta vs tors. theta energy: -139.460
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -1357.475577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.475577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.315495 (E_RNA)
where:
Base-Base interactions energy: -924.541
where: short stacking energy: -401.724
Base-Backbone interact. energy: -1.339
local terms energy: -433.434840
where:
bonds (distance) C4'-P energy: -86.782
bonds (distance) P-C4' energy: -91.565
flat angles C4'-P-C4' energy: -88.966
flat angles P-C4'-P energy: -59.921
tors. eta vs tors. theta energy: -106.201
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: 6, replica: 8
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -1334.561275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.561275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.289307 (E_RNA)
where:
Base-Base interactions energy: -896.182
where: short stacking energy: -398.050
Base-Backbone interact. energy: 0.884
local terms energy: -439.991283
where:
bonds (distance) C4'-P energy: -87.971
bonds (distance) P-C4' energy: -91.125
flat angles C4'-P-C4' energy: -88.081
flat angles P-C4'-P energy: -63.211
tors. eta vs tors. theta energy: -109.604
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -1229.292914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.292914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.834341 (E_RNA)
where:
Base-Base interactions energy: -821.795
where: short stacking energy: -327.053
Base-Backbone interact. energy: 3.582
local terms energy: -411.621594
where:
bonds (distance) C4'-P energy: -77.440
bonds (distance) P-C4' energy: -93.043
flat angles C4'-P-C4' energy: -81.679
flat angles P-C4'-P energy: -55.212
tors. eta vs tors. theta energy: -104.247
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -1224.905537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.905537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.322604 (E_RNA)
where:
Base-Base interactions energy: -819.868
where: short stacking energy: -354.401
Base-Backbone interact. energy: 0.895
local terms energy: -407.349782
where:
bonds (distance) C4'-P energy: -87.443
bonds (distance) P-C4' energy: -76.357
flat angles C4'-P-C4' energy: -96.551
flat angles P-C4'-P energy: -46.639
tors. eta vs tors. theta energy: -100.360
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: 9
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -1122.203845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.203845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.164151 (E_RNA)
where:
Base-Base interactions energy: -752.377
where: short stacking energy: -333.488
Base-Backbone interact. energy: -1.695
local terms energy: -370.092875
where:
bonds (distance) C4'-P energy: -82.360
bonds (distance) P-C4' energy: -64.593
flat angles C4'-P-C4' energy: -76.132
flat angles P-C4'-P energy: -54.010
tors. eta vs tors. theta energy: -92.997
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: 10, replica: 6
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -1050.737271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.737271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.363306 (E_RNA)
where:
Base-Base interactions energy: -681.153
where: short stacking energy: -281.101
Base-Backbone interact. energy: -2.741
local terms energy: -369.468851
where:
bonds (distance) C4'-P energy: -81.252
bonds (distance) P-C4' energy: -83.567
flat angles C4'-P-C4' energy: -81.397
flat angles P-C4'-P energy: -52.627
tors. eta vs tors. theta energy: -70.625
Dist. restrs. and SS energy: 2.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -1743.074874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1743.074874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1743.758450 (E_RNA)
where:
Base-Base interactions energy: -1204.774
where: short stacking energy: -487.505
Base-Backbone interact. energy: -1.199
local terms energy: -537.784782
where:
bonds (distance) C4'-P energy: -103.892
bonds (distance) P-C4' energy: -92.296
flat angles C4'-P-C4' energy: -116.032
flat angles P-C4'-P energy: -74.126
tors. eta vs tors. theta energy: -151.439
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -1631.168496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1631.168496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1632.639936 (E_RNA)
where:
Base-Base interactions energy: -1121.685
where: short stacking energy: -469.697
Base-Backbone interact. energy: -2.067
local terms energy: -508.887849
where:
bonds (distance) C4'-P energy: -96.435
bonds (distance) P-C4' energy: -94.663
flat angles C4'-P-C4' energy: -108.770
flat angles P-C4'-P energy: -70.623
tors. eta vs tors. theta energy: -138.396
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: 3, replica: 1
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -1623.110080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1623.110080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.152267 (E_RNA)
where:
Base-Base interactions energy: -1128.716
where: short stacking energy: -471.404
Base-Backbone interact. energy: -1.967
local terms energy: -494.469378
where:
bonds (distance) C4'-P energy: -88.227
bonds (distance) P-C4' energy: -92.207
flat angles C4'-P-C4' energy: -106.392
flat angles P-C4'-P energy: -59.941
tors. eta vs tors. theta energy: -147.702
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: 4, replica: 3
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -1595.092180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.092180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.082865 (E_RNA)
where:
Base-Base interactions energy: -1083.149
where: short stacking energy: -442.229
Base-Backbone interact. energy: -0.797
local terms energy: -512.136459
where:
bonds (distance) C4'-P energy: -88.667
bonds (distance) P-C4' energy: -87.157
flat angles C4'-P-C4' energy: -107.380
flat angles P-C4'-P energy: -83.642
tors. eta vs tors. theta energy: -145.291
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: 5, replica: 5
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -1351.341377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.341377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.012116 (E_RNA)
where:
Base-Base interactions energy: -914.109
where: short stacking energy: -390.254
Base-Backbone interact. energy: -0.020
local terms energy: -438.883104
where:
bonds (distance) C4'-P energy: -90.509
bonds (distance) P-C4' energy: -74.639
flat angles C4'-P-C4' energy: -107.655
flat angles P-C4'-P energy: -60.362
tors. eta vs tors. theta energy: -105.718
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -1349.572747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.572747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.361474 (E_RNA)
where:
Base-Base interactions energy: -908.143
where: short stacking energy: -385.520
Base-Backbone interact. energy: 0.366
local terms energy: -442.584007
where:
bonds (distance) C4'-P energy: -73.447
bonds (distance) P-C4' energy: -87.955
flat angles C4'-P-C4' energy: -99.069
flat angles P-C4'-P energy: -66.791
tors. eta vs tors. theta energy: -115.322
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -1264.157123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.157123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.773374 (E_RNA)
where:
Base-Base interactions energy: -854.755
where: short stacking energy: -358.702
Base-Backbone interact. energy: -0.617
local terms energy: -410.401689
where:
bonds (distance) C4'-P energy: -85.822
bonds (distance) P-C4' energy: -89.733
flat angles C4'-P-C4' energy: -91.573
flat angles P-C4'-P energy: -52.637
tors. eta vs tors. theta energy: -90.637
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: 8, replica: 2
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -1192.368587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.368587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.531411 (E_RNA)
where:
Base-Base interactions energy: -787.969
where: short stacking energy: -340.976
Base-Backbone interact. energy: -1.636
local terms energy: -403.926121
where:
bonds (distance) C4'-P energy: -65.289
bonds (distance) P-C4' energy: -93.880
flat angles C4'-P-C4' energy: -87.048
flat angles P-C4'-P energy: -62.921
tors. eta vs tors. theta energy: -94.788
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: 9, replica: 9
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -1099.046808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.046808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.313268 (E_RNA)
where:
Base-Base interactions energy: -716.223
where: short stacking energy: -306.900
Base-Backbone interact. energy: -1.421
local terms energy: -383.669832
where:
bonds (distance) C4'-P energy: -81.696
bonds (distance) P-C4' energy: -80.125
flat angles C4'-P-C4' energy: -86.169
flat angles P-C4'-P energy: -56.370
tors. eta vs tors. theta energy: -79.309
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -1038.446798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.446798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.974670 (E_RNA)
where:
Base-Base interactions energy: -698.546
where: short stacking energy: -301.403
Base-Backbone interact. energy: -0.355
local terms energy: -341.073361
where:
bonds (distance) C4'-P energy: -72.197
bonds (distance) P-C4' energy: -80.928
flat angles C4'-P-C4' energy: -88.653
flat angles P-C4'-P energy: -34.881
tors. eta vs tors. theta energy: -64.415
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: 1, replica: 10
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -1729.805111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1729.805111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1730.973437 (E_RNA)
where:
Base-Base interactions energy: -1194.695
where: short stacking energy: -487.517
Base-Backbone interact. energy: -2.235
local terms energy: -534.043518
where:
bonds (distance) C4'-P energy: -96.988
bonds (distance) P-C4' energy: -104.436
flat angles C4'-P-C4' energy: -108.796
flat angles P-C4'-P energy: -74.986
tors. eta vs tors. theta energy: -148.838
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: 2, replica: 7
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -1614.455297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.455297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.157926 (E_RNA)
where:
Base-Base interactions energy: -1083.216
where: short stacking energy: -472.260
Base-Backbone interact. energy: 0.948
local terms energy: -532.890078
where:
bonds (distance) C4'-P energy: -84.444
bonds (distance) P-C4' energy: -105.720
flat angles C4'-P-C4' energy: -120.121
flat angles P-C4'-P energy: -73.556
tors. eta vs tors. theta energy: -149.049
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -1613.507324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.507324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.414419 (E_RNA)
where:
Base-Base interactions energy: -1111.906
where: short stacking energy: -484.950
Base-Backbone interact. energy: -2.640
local terms energy: -500.869250
where:
bonds (distance) C4'-P energy: -88.160
bonds (distance) P-C4' energy: -82.967
flat angles C4'-P-C4' energy: -113.019
flat angles P-C4'-P energy: -74.937
tors. eta vs tors. theta energy: -141.786
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: 4, replica: 1
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -1578.185743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1578.185743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1579.347615 (E_RNA)
where:
Base-Base interactions energy: -1095.475
where: short stacking energy: -456.775
Base-Backbone interact. energy: -2.570
local terms energy: -481.302570
where:
bonds (distance) C4'-P energy: -86.162
bonds (distance) P-C4' energy: -76.574
flat angles C4'-P-C4' energy: -103.474
flat angles P-C4'-P energy: -75.939
tors. eta vs tors. theta energy: -139.153
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: 8
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -1363.075400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.075400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.293133 (E_RNA)
where:
Base-Base interactions energy: -936.437
where: short stacking energy: -402.254
Base-Backbone interact. energy: 0.441
local terms energy: -428.297106
where:
bonds (distance) C4'-P energy: -87.605
bonds (distance) P-C4' energy: -78.140
flat angles C4'-P-C4' energy: -99.709
flat angles P-C4'-P energy: -52.518
tors. eta vs tors. theta energy: -110.325
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: 6, replica: 5
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -1325.937936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.937936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.288764 (E_RNA)
where:
Base-Base interactions energy: -857.615
where: short stacking energy: -358.574
Base-Backbone interact. energy: -2.908
local terms energy: -467.765114
where:
bonds (distance) C4'-P energy: -78.579
bonds (distance) P-C4' energy: -93.169
flat angles C4'-P-C4' energy: -107.801
flat angles P-C4'-P energy: -82.820
tors. eta vs tors. theta energy: -105.395
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: 4
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -1268.683515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.683515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.166476 (E_RNA)
where:
Base-Base interactions energy: -874.760
where: short stacking energy: -362.540
Base-Backbone interact. energy: -3.435
local terms energy: -392.971621
where:
bonds (distance) C4'-P energy: -75.882
bonds (distance) P-C4' energy: -74.899
flat angles C4'-P-C4' energy: -79.761
flat angles P-C4'-P energy: -55.631
tors. eta vs tors. theta energy: -106.799
Dist. restrs. and SS energy: 2.483 (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: 2
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -1204.208054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.208054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.614678 (E_RNA)
where:
Base-Base interactions energy: -789.784
where: short stacking energy: -332.010
Base-Backbone interact. energy: 0.755
local terms energy: -417.585794
where:
bonds (distance) C4'-P energy: -77.954
bonds (distance) P-C4' energy: -98.007
flat angles C4'-P-C4' energy: -89.959
flat angles P-C4'-P energy: -65.461
tors. eta vs tors. theta energy: -86.204
Dist. restrs. and SS energy: 2.407 (S_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: 366
Temperature: 1.300000
Total energy: -1111.016098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.016098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.765200 (E_RNA)
where:
Base-Base interactions energy: -729.229
where: short stacking energy: -316.578
Base-Backbone interact. energy: 1.073
local terms energy: -383.609281
where:
bonds (distance) C4'-P energy: -61.942
bonds (distance) P-C4' energy: -81.514
flat angles C4'-P-C4' energy: -99.558
flat angles P-C4'-P energy: -56.716
tors. eta vs tors. theta energy: -83.879
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: 10, replica: 6
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -1013.827384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.827384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.222019 (E_RNA)
where:
Base-Base interactions energy: -661.164
where: short stacking energy: -270.596
Base-Backbone interact. energy: -2.034
local terms energy: -352.024262
where:
bonds (distance) C4'-P energy: -70.883
bonds (distance) P-C4' energy: -66.250
flat angles C4'-P-C4' energy: -90.437
flat angles P-C4'-P energy: -57.792
tors. eta vs tors. theta energy: -66.663
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: 1, replica: 10
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -1736.284531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1736.284531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1738.317045 (E_RNA)
where:
Base-Base interactions energy: -1194.955
where: short stacking energy: -513.721
Base-Backbone interact. energy: -1.682
local terms energy: -541.679782
where:
bonds (distance) C4'-P energy: -94.000
bonds (distance) P-C4' energy: -101.831
flat angles C4'-P-C4' energy: -116.651
flat angles P-C4'-P energy: -75.317
tors. eta vs tors. theta energy: -153.880
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: 7
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -1690.899010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.899010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.551242 (E_RNA)
where:
Base-Base interactions energy: -1164.925
where: short stacking energy: -510.436
Base-Backbone interact. energy: -0.078
local terms energy: -526.547444
where:
bonds (distance) C4'-P energy: -93.850
bonds (distance) P-C4' energy: -86.580
flat angles C4'-P-C4' energy: -113.223
flat angles P-C4'-P energy: -70.464
tors. eta vs tors. theta energy: -162.430
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -1619.663063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1619.663063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1621.313432 (E_RNA)
where:
Base-Base interactions energy: -1087.823
where: short stacking energy: -484.194
Base-Backbone interact. energy: -2.761
local terms energy: -530.729410
where:
bonds (distance) C4'-P energy: -91.935
bonds (distance) P-C4' energy: -91.383
flat angles C4'-P-C4' energy: -116.645
flat angles P-C4'-P energy: -75.437
tors. eta vs tors. theta energy: -155.330
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: 4, replica: 1
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -1579.101769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.101769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1580.051681 (E_RNA)
where:
Base-Base interactions energy: -1091.740
where: short stacking energy: -452.908
Base-Backbone interact. energy: -0.770
local terms energy: -487.541931
where:
bonds (distance) C4'-P energy: -85.523
bonds (distance) P-C4' energy: -90.077
flat angles C4'-P-C4' energy: -101.857
flat angles P-C4'-P energy: -69.022
tors. eta vs tors. theta energy: -141.063
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: 8
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -1343.727039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.727039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.230790 (E_RNA)
where:
Base-Base interactions energy: -879.658
where: short stacking energy: -408.242
Base-Backbone interact. energy: 0.093
local terms energy: -465.665568
where:
bonds (distance) C4'-P energy: -89.301
bonds (distance) P-C4' energy: -89.068
flat angles C4'-P-C4' energy: -105.035
flat angles P-C4'-P energy: -63.710
tors. eta vs tors. theta energy: -118.551
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: 6, replica: 4
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -1269.966003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.966003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.982803 (E_RNA)
where:
Base-Base interactions energy: -825.194
where: short stacking energy: -374.741
Base-Backbone interact. energy: -0.374
local terms energy: -445.415369
where:
bonds (distance) C4'-P energy: -91.271
bonds (distance) P-C4' energy: -91.912
flat angles C4'-P-C4' energy: -88.747
flat angles P-C4'-P energy: -70.868
tors. eta vs tors. theta energy: -102.618
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: 5
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -1271.989614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.989614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.668133 (E_RNA)
where:
Base-Base interactions energy: -849.282
where: short stacking energy: -337.667
Base-Backbone interact. energy: -1.531
local terms energy: -422.855926
where:
bonds (distance) C4'-P energy: -86.706
bonds (distance) P-C4' energy: -88.728
flat angles C4'-P-C4' energy: -100.230
flat angles P-C4'-P energy: -49.640
tors. eta vs tors. theta energy: -97.552
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: 8, replica: 2
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -1188.309781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.309781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.024565 (E_RNA)
where:
Base-Base interactions energy: -778.276
where: short stacking energy: -314.161
Base-Backbone interact. energy: -1.302
local terms energy: -410.446538
where:
bonds (distance) C4'-P energy: -89.471
bonds (distance) P-C4' energy: -93.604
flat angles C4'-P-C4' energy: -86.008
flat angles P-C4'-P energy: -56.302
tors. eta vs tors. theta energy: -85.063
Dist. restrs. and SS energy: 1.715 (S_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: 367
Temperature: 1.300000
Total energy: -1127.935433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.935433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.376932 (E_RNA)
where:
Base-Base interactions energy: -751.921
where: short stacking energy: -300.510
Base-Backbone interact. energy: 0.765
local terms energy: -377.220519
where:
bonds (distance) C4'-P energy: -80.790
bonds (distance) P-C4' energy: -79.163
flat angles C4'-P-C4' energy: -85.704
flat angles P-C4'-P energy: -59.673
tors. eta vs tors. theta energy: -71.890
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: 10, replica: 6
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -993.631819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.631819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.177457 (E_RNA)
where:
Base-Base interactions energy: -632.692
where: short stacking energy: -266.033
Base-Backbone interact. energy: -0.610
local terms energy: -361.875745
where:
bonds (distance) C4'-P energy: -84.181
bonds (distance) P-C4' energy: -89.639
flat angles C4'-P-C4' energy: -92.530
flat angles P-C4'-P energy: -36.677
tors. eta vs tors. theta energy: -58.849
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: 10
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1688.999000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.999000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.227190 (E_RNA)
where:
Base-Base interactions energy: -1178.983
where: short stacking energy: -497.941
Base-Backbone interact. energy: 0.178
local terms energy: -511.421943
where:
bonds (distance) C4'-P energy: -88.355
bonds (distance) P-C4' energy: -90.585
flat angles C4'-P-C4' energy: -107.070
flat angles P-C4'-P energy: -74.595
tors. eta vs tors. theta energy: -150.817
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -1691.709022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.709022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.140534 (E_RNA)
where:
Base-Base interactions energy: -1147.885
where: short stacking energy: -509.110
Base-Backbone interact. energy: -0.941
local terms energy: -543.315180
where:
bonds (distance) C4'-P energy: -94.868
bonds (distance) P-C4' energy: -97.031
flat angles C4'-P-C4' energy: -114.818
flat angles P-C4'-P energy: -75.398
tors. eta vs tors. theta energy: -161.200
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: 3, replica: 3
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -1639.193689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.193689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.895981 (E_RNA)
where:
Base-Base interactions energy: -1127.181
where: short stacking energy: -500.720
Base-Backbone interact. energy: 0.054
local terms energy: -513.768780
where:
bonds (distance) C4'-P energy: -101.210
bonds (distance) P-C4' energy: -80.186
flat angles C4'-P-C4' energy: -99.279
flat angles P-C4'-P energy: -83.982
tors. eta vs tors. theta energy: -149.112
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: 4, replica: 1
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -1585.595835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1585.595835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.764584 (E_RNA)
where:
Base-Base interactions energy: -1062.695
where: short stacking energy: -445.348
Base-Backbone interact. energy: -0.451
local terms energy: -524.618307
where:
bonds (distance) C4'-P energy: -89.002
bonds (distance) P-C4' energy: -101.786
flat angles C4'-P-C4' energy: -108.526
flat angles P-C4'-P energy: -77.871
tors. eta vs tors. theta energy: -147.433
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: 5, replica: 8
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -1373.980145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.980145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.375965 (E_RNA)
where:
Base-Base interactions energy: -904.542
where: short stacking energy: -425.464
Base-Backbone interact. energy: -1.145
local terms energy: -468.689267
where:
bonds (distance) C4'-P energy: -86.673
bonds (distance) P-C4' energy: -94.073
flat angles C4'-P-C4' energy: -108.342
flat angles P-C4'-P energy: -58.296
tors. eta vs tors. theta energy: -121.306
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -1268.590460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.590460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.116995 (E_RNA)
where:
Base-Base interactions energy: -854.713
where: short stacking energy: -374.794
Base-Backbone interact. energy: 1.975
local terms energy: -417.378441
where:
bonds (distance) C4'-P energy: -67.114
bonds (distance) P-C4' energy: -92.411
flat angles C4'-P-C4' energy: -91.283
flat angles P-C4'-P energy: -63.570
tors. eta vs tors. theta energy: -103.000
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: 7, replica: 2
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -1243.311761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.311761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.413137 (E_RNA)
where:
Base-Base interactions energy: -847.213
where: short stacking energy: -331.793
Base-Backbone interact. energy: 1.076
local terms energy: -399.275311
where:
bonds (distance) C4'-P energy: -80.955
bonds (distance) P-C4' energy: -92.795
flat angles C4'-P-C4' energy: -84.459
flat angles P-C4'-P energy: -57.456
tors. eta vs tors. theta energy: -83.611
Dist. restrs. and SS energy: 2.101 (S_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: 368
Temperature: 1.250000
Total energy: -1218.500924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.500924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.395679 (E_RNA)
where:
Base-Base interactions energy: -812.077
where: short stacking energy: -336.114
Base-Backbone interact. energy: -1.058
local terms energy: -407.261007
where:
bonds (distance) C4'-P energy: -82.932
bonds (distance) P-C4' energy: -87.218
flat angles C4'-P-C4' energy: -84.808
flat angles P-C4'-P energy: -50.604
tors. eta vs tors. theta energy: -101.698
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: 9, replica: 9
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -1173.664239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.664239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.910046 (E_RNA)
where:
Base-Base interactions energy: -795.768
where: short stacking energy: -329.299
Base-Backbone interact. energy: -1.244
local terms energy: -377.898565
where:
bonds (distance) C4'-P energy: -66.620
bonds (distance) P-C4' energy: -78.677
flat angles C4'-P-C4' energy: -86.953
flat angles P-C4'-P energy: -48.786
tors. eta vs tors. theta energy: -96.863
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: 10, replica: 6
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -1017.497113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.497113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.056700 (E_RNA)
where:
Base-Base interactions energy: -659.822
where: short stacking energy: -291.252
Base-Backbone interact. energy: 0.168
local terms energy: -359.402269
where:
bonds (distance) C4'-P energy: -76.379
bonds (distance) P-C4' energy: -77.737
flat angles C4'-P-C4' energy: -87.969
flat angles P-C4'-P energy: -52.762
tors. eta vs tors. theta energy: -64.556
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: 1, replica: 10
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -1717.896095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1717.896095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1719.083427 (E_RNA)
where:
Base-Base interactions energy: -1177.828
where: short stacking energy: -487.550
Base-Backbone interact. energy: -6.211
local terms energy: -535.044754
where:
bonds (distance) C4'-P energy: -110.992
bonds (distance) P-C4' energy: -93.304
flat angles C4'-P-C4' energy: -109.682
flat angles P-C4'-P energy: -74.766
tors. eta vs tors. theta energy: -146.301
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: 2, replica: 7
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -1706.183873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.183873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.887601 (E_RNA)
where:
Base-Base interactions energy: -1158.272
where: short stacking energy: -517.115
Base-Backbone interact. energy: -1.034
local terms energy: -548.581439
where:
bonds (distance) C4'-P energy: -91.429
bonds (distance) P-C4' energy: -91.535
flat angles C4'-P-C4' energy: -119.459
flat angles P-C4'-P energy: -85.006
tors. eta vs tors. theta energy: -161.152
Dist. restrs. and SS energy: 1.704 (S_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: 369
Temperature: 1.000000
Total energy: -1581.055558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1581.055558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.180843 (E_RNA)
where:
Base-Base interactions energy: -1080.267
where: short stacking energy: -478.161
Base-Backbone interact. energy: 0.425
local terms energy: -502.338959
where:
bonds (distance) C4'-P energy: -99.233
bonds (distance) P-C4' energy: -86.349
flat angles C4'-P-C4' energy: -103.512
flat angles P-C4'-P energy: -72.953
tors. eta vs tors. theta energy: -140.291
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: 4, replica: 1
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -1615.566556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1615.566556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.902424 (E_RNA)
where:
Base-Base interactions energy: -1098.671
where: short stacking energy: -464.396
Base-Backbone interact. energy: -1.526
local terms energy: -516.705414
where:
bonds (distance) C4'-P energy: -96.587
bonds (distance) P-C4' energy: -89.340
flat angles C4'-P-C4' energy: -110.811
flat angles P-C4'-P energy: -65.270
tors. eta vs tors. theta energy: -154.698
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: 5, replica: 8
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -1329.389058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.389058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.850944 (E_RNA)
where:
Base-Base interactions energy: -878.148
where: short stacking energy: -396.424
Base-Backbone interact. energy: -0.244
local terms energy: -452.458858
where:
bonds (distance) C4'-P energy: -93.897
bonds (distance) P-C4' energy: -83.418
flat angles C4'-P-C4' energy: -100.819
flat angles P-C4'-P energy: -63.076
tors. eta vs tors. theta energy: -111.249
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: 6, replica: 2
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -1274.500434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.500434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.839249 (E_RNA)
where:
Base-Base interactions energy: -864.889
where: short stacking energy: -385.588
Base-Backbone interact. energy: -1.745
local terms energy: -409.205194
where:
bonds (distance) C4'-P energy: -77.718
bonds (distance) P-C4' energy: -86.197
flat angles C4'-P-C4' energy: -93.168
flat angles P-C4'-P energy: -47.581
tors. eta vs tors. theta energy: -104.541
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -1249.607076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.607076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.254484 (E_RNA)
where:
Base-Base interactions energy: -845.597
where: short stacking energy: -372.556
Base-Backbone interact. energy: -1.876
local terms energy: -402.781423
where:
bonds (distance) C4'-P energy: -70.875
bonds (distance) P-C4' energy: -82.484
flat angles C4'-P-C4' energy: -93.377
flat angles P-C4'-P energy: -61.398
tors. eta vs tors. theta energy: -94.647
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -1182.536771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.536771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.723712 (E_RNA)
where:
Base-Base interactions energy: -785.847
where: short stacking energy: -327.322
Base-Backbone interact. energy: 0.027
local terms energy: -397.904038
where:
bonds (distance) C4'-P energy: -78.094
bonds (distance) P-C4' energy: -84.678
flat angles C4'-P-C4' energy: -94.850
flat angles P-C4'-P energy: -51.750
tors. eta vs tors. theta energy: -88.532
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: 9
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -1098.031991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.031991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.608547 (E_RNA)
where:
Base-Base interactions energy: -724.632
where: short stacking energy: -309.444
Base-Backbone interact. energy: -0.280
local terms energy: -375.696109
where:
bonds (distance) C4'-P energy: -66.870
bonds (distance) P-C4' energy: -86.304
flat angles C4'-P-C4' energy: -81.245
flat angles P-C4'-P energy: -57.632
tors. eta vs tors. theta energy: -83.646
Dist. restrs. and SS energy: 2.577 (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: 6
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -1036.833349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.833349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.609145 (E_RNA)
where:
Base-Base interactions energy: -683.562
where: short stacking energy: -283.680
Base-Backbone interact. energy: 4.541
local terms energy: -359.587842
where:
bonds (distance) C4'-P energy: -75.215
bonds (distance) P-C4' energy: -81.869
flat angles C4'-P-C4' energy: -76.177
flat angles P-C4'-P energy: -46.300
tors. eta vs tors. theta energy: -80.027
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: 1, replica: 7
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1693.374168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.374168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1694.265641 (E_RNA)
where:
Base-Base interactions energy: -1143.160
where: short stacking energy: -509.363
Base-Backbone interact. energy: -2.579
local terms energy: -548.526794
where:
bonds (distance) C4'-P energy: -94.349
bonds (distance) P-C4' energy: -101.184
flat angles C4'-P-C4' energy: -112.141
flat angles P-C4'-P energy: -84.838
tors. eta vs tors. theta energy: -156.015
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: 2, replica: 10
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -1667.123797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.123797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1668.026534 (E_RNA)
where:
Base-Base interactions energy: -1149.775
where: short stacking energy: -491.211
Base-Backbone interact. energy: -1.833
local terms energy: -516.418193
where:
bonds (distance) C4'-P energy: -96.295
bonds (distance) P-C4' energy: -89.767
flat angles C4'-P-C4' energy: -110.706
flat angles P-C4'-P energy: -77.333
tors. eta vs tors. theta energy: -142.317
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: 3
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -1609.398484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.398484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.615642 (E_RNA)
where:
Base-Base interactions energy: -1109.417
where: short stacking energy: -487.381
Base-Backbone interact. energy: 0.143
local terms energy: -501.341988
where:
bonds (distance) C4'-P energy: -82.404
bonds (distance) P-C4' energy: -92.266
flat angles C4'-P-C4' energy: -107.256
flat angles P-C4'-P energy: -70.955
tors. eta vs tors. theta energy: -148.462
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: 4, replica: 1
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -1568.391698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.391698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.716322 (E_RNA)
where:
Base-Base interactions energy: -1064.537
where: short stacking energy: -448.094
Base-Backbone interact. energy: -0.715
local terms energy: -504.463458
where:
bonds (distance) C4'-P energy: -90.575
bonds (distance) P-C4' energy: -91.022
flat angles C4'-P-C4' energy: -108.598
flat angles P-C4'-P energy: -71.123
tors. eta vs tors. theta energy: -143.146
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: 5, replica: 8
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -1322.613232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.613232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.175986 (E_RNA)
where:
Base-Base interactions energy: -881.625
where: short stacking energy: -399.805
Base-Backbone interact. energy: -1.182
local terms energy: -441.369275
where:
bonds (distance) C4'-P energy: -76.798
bonds (distance) P-C4' energy: -89.864
flat angles C4'-P-C4' energy: -102.673
flat angles P-C4'-P energy: -67.914
tors. eta vs tors. theta energy: -104.120
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: 6, replica: 2
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -1243.796357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.796357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.148882 (E_RNA)
where:
Base-Base interactions energy: -824.937
where: short stacking energy: -370.756
Base-Backbone interact. energy: -1.892
local terms energy: -419.320268
where:
bonds (distance) C4'-P energy: -78.294
bonds (distance) P-C4' energy: -98.687
flat angles C4'-P-C4' energy: -94.871
flat angles P-C4'-P energy: -55.715
tors. eta vs tors. theta energy: -91.752
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: 7, replica: 4
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -1254.062761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.062761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.704084 (E_RNA)
where:
Base-Base interactions energy: -853.109
where: short stacking energy: -370.474
Base-Backbone interact. energy: -0.813
local terms energy: -400.782202
where:
bonds (distance) C4'-P energy: -78.894
bonds (distance) P-C4' energy: -81.559
flat angles C4'-P-C4' energy: -89.381
flat angles P-C4'-P energy: -49.339
tors. eta vs tors. theta energy: -101.610
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: 5
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -1180.986857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.986857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.469889 (E_RNA)
where:
Base-Base interactions energy: -767.125
where: short stacking energy: -323.657
Base-Backbone interact. energy: -1.009
local terms energy: -414.335998
where:
bonds (distance) C4'-P energy: -83.549
bonds (distance) P-C4' energy: -98.086
flat angles C4'-P-C4' energy: -85.283
flat angles P-C4'-P energy: -54.664
tors. eta vs tors. theta energy: -92.754
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: 9, replica: 9
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -1100.654527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.654527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.892031 (E_RNA)
where:
Base-Base interactions energy: -740.773
where: short stacking energy: -303.328
Base-Backbone interact. energy: -2.647
local terms energy: -358.472528
where:
bonds (distance) C4'-P energy: -65.722
bonds (distance) P-C4' energy: -80.771
flat angles C4'-P-C4' energy: -82.878
flat angles P-C4'-P energy: -51.522
tors. eta vs tors. theta energy: -77.579
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: 6
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -993.706653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.706653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.734358 (E_RNA)
where:
Base-Base interactions energy: -658.889
where: short stacking energy: -270.797
Base-Backbone interact. energy: -0.457
local terms energy: -336.388548
where:
bonds (distance) C4'-P energy: -67.297
bonds (distance) P-C4' energy: -71.940
flat angles C4'-P-C4' energy: -94.172
flat angles P-C4'-P energy: -46.247
tors. eta vs tors. theta energy: -56.733
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: 1, replica: 7
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -1693.124692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.124692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.967243 (E_RNA)
where:
Base-Base interactions energy: -1146.046
where: short stacking energy: -488.244
Base-Backbone interact. energy: -1.498
local terms energy: -546.423498
where:
bonds (distance) C4'-P energy: -91.689
bonds (distance) P-C4' energy: -101.001
flat angles C4'-P-C4' energy: -124.348
flat angles P-C4'-P energy: -81.444
tors. eta vs tors. theta energy: -147.942
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: 10
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -1664.568335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.568335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1665.328919 (E_RNA)
where:
Base-Base interactions energy: -1136.721
where: short stacking energy: -476.577
Base-Backbone interact. energy: -4.427
local terms energy: -524.180805
where:
bonds (distance) C4'-P energy: -100.276
bonds (distance) P-C4' energy: -90.657
flat angles C4'-P-C4' energy: -115.241
flat angles P-C4'-P energy: -75.065
tors. eta vs tors. theta energy: -142.942
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -1597.126376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.126376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.148384 (E_RNA)
where:
Base-Base interactions energy: -1066.120
where: short stacking energy: -462.599
Base-Backbone interact. energy: -1.999
local terms energy: -530.029963
where:
bonds (distance) C4'-P energy: -106.708
bonds (distance) P-C4' energy: -81.538
flat angles C4'-P-C4' energy: -113.125
flat angles P-C4'-P energy: -83.311
tors. eta vs tors. theta energy: -145.348
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: 1
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -1548.291788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1548.291788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.546552 (E_RNA)
where:
Base-Base interactions energy: -1037.677
where: short stacking energy: -419.742
Base-Backbone interact. energy: -1.655
local terms energy: -510.214992
where:
bonds (distance) C4'-P energy: -83.176
bonds (distance) P-C4' energy: -92.599
flat angles C4'-P-C4' energy: -118.030
flat angles P-C4'-P energy: -84.841
tors. eta vs tors. theta energy: -131.568
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: 5, replica: 8
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -1321.690008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.690008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.750952 (E_RNA)
where:
Base-Base interactions energy: -888.760
where: short stacking energy: -397.110
Base-Backbone interact. energy: 0.016
local terms energy: -434.006851
where:
bonds (distance) C4'-P energy: -85.133
bonds (distance) P-C4' energy: -94.094
flat angles C4'-P-C4' energy: -89.430
flat angles P-C4'-P energy: -63.712
tors. eta vs tors. theta energy: -101.638
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: 6, replica: 4
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -1268.354629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.354629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.955774 (E_RNA)
where:
Base-Base interactions energy: -856.977
where: short stacking energy: -368.412
Base-Backbone interact. energy: 0.088
local terms energy: -413.066715
where:
bonds (distance) C4'-P energy: -84.178
bonds (distance) P-C4' energy: -91.935
flat angles C4'-P-C4' energy: -88.694
flat angles P-C4'-P energy: -51.665
tors. eta vs tors. theta energy: -96.595
Dist. restrs. and SS energy: 1.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -1231.264684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.264684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.919051 (E_RNA)
where:
Base-Base interactions energy: -822.746
where: short stacking energy: -359.275
Base-Backbone interact. energy: -0.076
local terms energy: -409.096607
where:
bonds (distance) C4'-P energy: -73.444
bonds (distance) P-C4' energy: -83.815
flat angles C4'-P-C4' energy: -86.105
flat angles P-C4'-P energy: -56.918
tors. eta vs tors. theta energy: -108.815
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -1162.976718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.976718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.333959 (E_RNA)
where:
Base-Base interactions energy: -755.929
where: short stacking energy: -318.589
Base-Backbone interact. energy: 1.723
local terms energy: -410.128564
where:
bonds (distance) C4'-P energy: -85.361
bonds (distance) P-C4' energy: -82.175
flat angles C4'-P-C4' energy: -89.022
flat angles P-C4'-P energy: -67.417
tors. eta vs tors. theta energy: -86.154
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: 9
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -1088.846963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.846963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.875702 (E_RNA)
where:
Base-Base interactions energy: -710.250
where: short stacking energy: -286.781
Base-Backbone interact. energy: 2.962
local terms energy: -383.588309
where:
bonds (distance) C4'-P energy: -80.287
bonds (distance) P-C4' energy: -84.736
flat angles C4'-P-C4' energy: -90.237
flat angles P-C4'-P energy: -41.253
tors. eta vs tors. theta energy: -87.076
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -1005.682623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.682623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.544179 (E_RNA)
where:
Base-Base interactions energy: -657.629
where: short stacking energy: -276.005
Base-Backbone interact. energy: 0.886
local terms energy: -350.801559
where:
bonds (distance) C4'-P energy: -77.330
bonds (distance) P-C4' energy: -83.699
flat angles C4'-P-C4' energy: -61.829
flat angles P-C4'-P energy: -54.686
tors. eta vs tors. theta energy: -73.257
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: 1, replica: 7
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1736.139711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1736.139711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1737.043748 (E_RNA)
where:
Base-Base interactions energy: -1184.085
where: short stacking energy: -516.051
Base-Backbone interact. energy: 0.449
local terms energy: -553.408072
where:
bonds (distance) C4'-P energy: -100.392
bonds (distance) P-C4' energy: -100.168
flat angles C4'-P-C4' energy: -110.894
flat angles P-C4'-P energy: -79.160
tors. eta vs tors. theta energy: -162.795
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: 2, replica: 10
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -1672.097656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.097656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1673.065483 (E_RNA)
where:
Base-Base interactions energy: -1141.208
where: short stacking energy: -492.419
Base-Backbone interact. energy: -0.098
local terms energy: -531.759587
where:
bonds (distance) C4'-P energy: -105.499
bonds (distance) P-C4' energy: -95.562
flat angles C4'-P-C4' energy: -103.458
flat angles P-C4'-P energy: -84.074
tors. eta vs tors. theta energy: -143.167
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: 3, replica: 3
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -1583.186994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.186994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.425726 (E_RNA)
where:
Base-Base interactions energy: -1091.986
where: short stacking energy: -470.375
Base-Backbone interact. energy: 2.482
local terms energy: -494.921522
where:
bonds (distance) C4'-P energy: -89.583
bonds (distance) P-C4' energy: -83.002
flat angles C4'-P-C4' energy: -107.172
flat angles P-C4'-P energy: -74.555
tors. eta vs tors. theta energy: -140.609
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: 4, replica: 1
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -1541.357003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1541.357003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1543.334634 (E_RNA)
where:
Base-Base interactions energy: -1043.248
where: short stacking energy: -421.598
Base-Backbone interact. energy: -1.043
local terms energy: -499.044333
where:
bonds (distance) C4'-P energy: -74.122
bonds (distance) P-C4' energy: -94.383
flat angles C4'-P-C4' energy: -111.071
flat angles P-C4'-P energy: -79.144
tors. eta vs tors. theta energy: -140.324
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: 5, replica: 4
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -1361.551668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.551668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.900142 (E_RNA)
where:
Base-Base interactions energy: -926.374
where: short stacking energy: -405.587
Base-Backbone interact. energy: 4.151
local terms energy: -440.677173
where:
bonds (distance) C4'-P energy: -73.441
bonds (distance) P-C4' energy: -91.666
flat angles C4'-P-C4' energy: -92.049
flat angles P-C4'-P energy: -72.723
tors. eta vs tors. theta energy: -110.798
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: 6, replica: 8
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -1318.043827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.043827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.692202 (E_RNA)
where:
Base-Base interactions energy: -899.449
where: short stacking energy: -385.832
Base-Backbone interact. energy: -0.876
local terms energy: -418.366595
where:
bonds (distance) C4'-P energy: -80.916
bonds (distance) P-C4' energy: -88.594
flat angles C4'-P-C4' energy: -88.096
flat angles P-C4'-P energy: -54.544
tors. eta vs tors. theta energy: -106.216
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: 7, replica: 2
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -1239.987408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.987408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.943839 (E_RNA)
where:
Base-Base interactions energy: -819.734
where: short stacking energy: -363.644
Base-Backbone interact. energy: -1.734
local terms energy: -420.476472
where:
bonds (distance) C4'-P energy: -70.532
bonds (distance) P-C4' energy: -85.954
flat angles C4'-P-C4' energy: -101.005
flat angles P-C4'-P energy: -60.586
tors. eta vs tors. theta energy: -102.400
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: 8, replica: 5
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -1184.711789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.711789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.832049 (E_RNA)
where:
Base-Base interactions energy: -803.911
where: short stacking energy: -335.516
Base-Backbone interact. energy: 1.443
local terms energy: -383.363971
where:
bonds (distance) C4'-P energy: -70.025
bonds (distance) P-C4' energy: -80.414
flat angles C4'-P-C4' energy: -80.447
flat angles P-C4'-P energy: -61.545
tors. eta vs tors. theta energy: -90.933
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: 9
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -1081.755053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.755053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.707875 (E_RNA)
where:
Base-Base interactions energy: -701.853
where: short stacking energy: -289.944
Base-Backbone interact. energy: -1.197
local terms energy: -380.657546
where:
bonds (distance) C4'-P energy: -88.796
bonds (distance) P-C4' energy: -83.724
flat angles C4'-P-C4' energy: -95.499
flat angles P-C4'-P energy: -53.616
tors. eta vs tors. theta energy: -59.022
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: 6
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -995.372813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.372813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.764640 (E_RNA)
where:
Base-Base interactions energy: -659.537
where: short stacking energy: -289.756
Base-Backbone interact. energy: 1.266
local terms energy: -338.493915
where:
bonds (distance) C4'-P energy: -62.348
bonds (distance) P-C4' energy: -79.742
flat angles C4'-P-C4' energy: -76.186
flat angles P-C4'-P energy: -57.644
tors. eta vs tors. theta energy: -62.575
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: 1, replica: 7
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -1737.643045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1737.643045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1738.546237 (E_RNA)
where:
Base-Base interactions energy: -1199.477
where: short stacking energy: -538.793
Base-Backbone interact. energy: -1.512
local terms energy: -537.557032
where:
bonds (distance) C4'-P energy: -92.972
bonds (distance) P-C4' energy: -100.854
flat angles C4'-P-C4' energy: -112.719
flat angles P-C4'-P energy: -69.216
tors. eta vs tors. theta energy: -161.796
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: 10
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -1690.398593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.398593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.478505 (E_RNA)
where:
Base-Base interactions energy: -1167.941
where: short stacking energy: -474.756
Base-Backbone interact. energy: -2.380
local terms energy: -521.157268
where:
bonds (distance) C4'-P energy: -84.487
bonds (distance) P-C4' energy: -87.847
flat angles C4'-P-C4' energy: -116.097
flat angles P-C4'-P energy: -74.558
tors. eta vs tors. theta energy: -158.168
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -1577.465852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.465852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.930224 (E_RNA)
where:
Base-Base interactions energy: -1088.654
where: short stacking energy: -474.300
Base-Backbone interact. energy: -0.561
local terms energy: -489.715639
where:
bonds (distance) C4'-P energy: -98.680
bonds (distance) P-C4' energy: -85.529
flat angles C4'-P-C4' energy: -109.011
flat angles P-C4'-P energy: -62.663
tors. eta vs tors. theta energy: -133.833
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: 4, replica: 1
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -1550.104926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1550.104926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.669236 (E_RNA)
where:
Base-Base interactions energy: -1078.325
where: short stacking energy: -434.374
Base-Backbone interact. energy: 0.570
local terms energy: -473.913914
where:
bonds (distance) C4'-P energy: -94.250
bonds (distance) P-C4' energy: -84.350
flat angles C4'-P-C4' energy: -97.011
flat angles P-C4'-P energy: -67.072
tors. eta vs tors. theta energy: -131.231
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: 5, replica: 4
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -1367.759178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.759178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.754732 (E_RNA)
where:
Base-Base interactions energy: -888.940
where: short stacking energy: -392.676
Base-Backbone interact. energy: -1.583
local terms energy: -478.232054
where:
bonds (distance) C4'-P energy: -96.266
bonds (distance) P-C4' energy: -91.411
flat angles C4'-P-C4' energy: -94.463
flat angles P-C4'-P energy: -77.092
tors. eta vs tors. theta energy: -119.000
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: 8
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -1338.250593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.250593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.047060 (E_RNA)
where:
Base-Base interactions energy: -895.944
where: short stacking energy: -382.305
Base-Backbone interact. energy: -0.109
local terms energy: -442.993137
where:
bonds (distance) C4'-P energy: -77.010
bonds (distance) P-C4' energy: -89.384
flat angles C4'-P-C4' energy: -99.786
flat angles P-C4'-P energy: -65.226
tors. eta vs tors. theta energy: -111.586
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: 2
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -1261.518045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.518045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.831080 (E_RNA)
where:
Base-Base interactions energy: -852.757
where: short stacking energy: -372.781
Base-Backbone interact. energy: 2.085
local terms energy: -411.158783
where:
bonds (distance) C4'-P energy: -71.334
bonds (distance) P-C4' energy: -87.413
flat angles C4'-P-C4' energy: -90.909
flat angles P-C4'-P energy: -64.024
tors. eta vs tors. theta energy: -97.480
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: 8, replica: 5
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -1193.303613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.303613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.866513 (E_RNA)
where:
Base-Base interactions energy: -788.153
where: short stacking energy: -340.496
Base-Backbone interact. energy: -0.365
local terms energy: -406.348762
where:
bonds (distance) C4'-P energy: -91.626
bonds (distance) P-C4' energy: -66.198
flat angles C4'-P-C4' energy: -93.668
flat angles P-C4'-P energy: -63.617
tors. eta vs tors. theta energy: -91.240
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -1103.794126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.794126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.856371 (E_RNA)
where:
Base-Base interactions energy: -738.719
where: short stacking energy: -335.077
Base-Backbone interact. energy: -0.298
local terms energy: -366.838690
where:
bonds (distance) C4'-P energy: -69.711
bonds (distance) P-C4' energy: -75.984
flat angles C4'-P-C4' energy: -77.339
flat angles P-C4'-P energy: -55.942
tors. eta vs tors. theta energy: -87.863
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: 10, replica: 6
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -1043.256910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.256910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.107694 (E_RNA)
where:
Base-Base interactions energy: -674.375
where: short stacking energy: -306.059
Base-Backbone interact. energy: -0.182
local terms energy: -369.550763
where:
bonds (distance) C4'-P energy: -86.523
bonds (distance) P-C4' energy: -83.191
flat angles C4'-P-C4' energy: -69.856
flat angles P-C4'-P energy: -59.174
tors. eta vs tors. theta energy: -70.807
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: 10
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -1713.067243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1713.067243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1713.847146 (E_RNA)
where:
Base-Base interactions energy: -1165.079
where: short stacking energy: -474.854
Base-Backbone interact. energy: -2.485
local terms energy: -546.283114
where:
bonds (distance) C4'-P energy: -96.910
bonds (distance) P-C4' energy: -110.305
flat angles C4'-P-C4' energy: -108.282
flat angles P-C4'-P energy: -80.610
tors. eta vs tors. theta energy: -150.177
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: 2, replica: 7
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -1706.314551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1706.314551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1707.673865 (E_RNA)
where:
Base-Base interactions energy: -1164.425
where: short stacking energy: -521.739
Base-Backbone interact. energy: -3.007
local terms energy: -540.241541
where:
bonds (distance) C4'-P energy: -88.408
bonds (distance) P-C4' energy: -93.145
flat angles C4'-P-C4' energy: -109.987
flat angles P-C4'-P energy: -78.326
tors. eta vs tors. theta energy: -170.377
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: 3
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -1616.523347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.523347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1617.924005 (E_RNA)
where:
Base-Base interactions energy: -1088.495
where: short stacking energy: -470.168
Base-Backbone interact. energy: -0.788
local terms energy: -528.641783
where:
bonds (distance) C4'-P energy: -85.043
bonds (distance) P-C4' energy: -89.562
flat angles C4'-P-C4' energy: -113.869
flat angles P-C4'-P energy: -86.543
tors. eta vs tors. theta energy: -153.625
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -1551.294662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.294662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.888152 (E_RNA)
where:
Base-Base interactions energy: -1074.821
where: short stacking energy: -435.046
Base-Backbone interact. energy: -0.833
local terms energy: -476.234851
where:
bonds (distance) C4'-P energy: -85.728
bonds (distance) P-C4' energy: -85.170
flat angles C4'-P-C4' energy: -101.139
flat angles P-C4'-P energy: -73.456
tors. eta vs tors. theta energy: -130.742
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: 374
Temperature: 1.100000
Total energy: -1358.640984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.640984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.939100 (E_RNA)
where:
Base-Base interactions energy: -880.008
where: short stacking energy: -398.317
Base-Backbone interact. energy: -0.899
local terms energy: -479.032292
where:
bonds (distance) C4'-P energy: -91.912
bonds (distance) P-C4' energy: -103.706
flat angles C4'-P-C4' energy: -95.586
flat angles P-C4'-P energy: -71.621
tors. eta vs tors. theta energy: -116.208
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: 6, replica: 8
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -1316.178041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.178041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.408409 (E_RNA)
where:
Base-Base interactions energy: -857.631
where: short stacking energy: -382.371
Base-Backbone interact. energy: -0.783
local terms energy: -458.994853
where:
bonds (distance) C4'-P energy: -91.216
bonds (distance) P-C4' energy: -83.577
flat angles C4'-P-C4' energy: -110.085
flat angles P-C4'-P energy: -54.712
tors. eta vs tors. theta energy: -119.405
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: 2
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -1232.003065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.003065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.433052 (E_RNA)
where:
Base-Base interactions energy: -818.249
where: short stacking energy: -344.036
Base-Backbone interact. energy: -0.504
local terms energy: -414.680409
where:
bonds (distance) C4'-P energy: -77.480
bonds (distance) P-C4' energy: -74.725
flat angles C4'-P-C4' energy: -86.552
flat angles P-C4'-P energy: -70.377
tors. eta vs tors. theta energy: -105.548
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: 374
Temperature: 1.250000
Total energy: -1183.055703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.055703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.965622 (E_RNA)
where:
Base-Base interactions energy: -811.501
where: short stacking energy: -331.680
Base-Backbone interact. energy: -0.598
local terms energy: -371.866540
where:
bonds (distance) C4'-P energy: -81.109
bonds (distance) P-C4' energy: -57.721
flat angles C4'-P-C4' energy: -86.076
flat angles P-C4'-P energy: -66.349
tors. eta vs tors. theta energy: -80.612
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: 9, replica: 9
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -1142.485913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.485913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.749248 (E_RNA)
where:
Base-Base interactions energy: -772.639
where: short stacking energy: -327.175
Base-Backbone interact. energy: -0.478
local terms energy: -370.632451
where:
bonds (distance) C4'-P energy: -70.751
bonds (distance) P-C4' energy: -87.227
flat angles C4'-P-C4' energy: -90.214
flat angles P-C4'-P energy: -41.433
tors. eta vs tors. theta energy: -81.008
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: 10, replica: 6
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -1058.846776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.846776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.499184 (E_RNA)
where:
Base-Base interactions energy: -723.687
where: short stacking energy: -308.289
Base-Backbone interact. energy: 0.856
local terms energy: -337.668008
where:
bonds (distance) C4'-P energy: -80.686
bonds (distance) P-C4' energy: -76.857
flat angles C4'-P-C4' energy: -79.338
flat angles P-C4'-P energy: -29.590
tors. eta vs tors. theta energy: -71.197
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -1728.503553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1728.503553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1729.392253 (E_RNA)
where:
Base-Base interactions energy: -1210.612
where: short stacking energy: -506.085
Base-Backbone interact. energy: -0.348
local terms energy: -518.431925
where:
bonds (distance) C4'-P energy: -100.306
bonds (distance) P-C4' energy: -85.578
flat angles C4'-P-C4' energy: -111.214
flat angles P-C4'-P energy: -70.041
tors. eta vs tors. theta energy: -151.292
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: 3
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -1643.765755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1643.765755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1644.634940 (E_RNA)
where:
Base-Base interactions energy: -1111.141
where: short stacking energy: -487.955
Base-Backbone interact. energy: -2.586
local terms energy: -530.907663
where:
bonds (distance) C4'-P energy: -96.137
bonds (distance) P-C4' energy: -95.018
flat angles C4'-P-C4' energy: -107.699
flat angles P-C4'-P energy: -79.805
tors. eta vs tors. theta energy: -152.249
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: 3, replica: 7
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -1671.961640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1671.961640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1673.171386 (E_RNA)
where:
Base-Base interactions energy: -1139.439
where: short stacking energy: -507.685
Base-Backbone interact. energy: -0.367
local terms energy: -533.365715
where:
bonds (distance) C4'-P energy: -103.403
bonds (distance) P-C4' energy: -86.790
flat angles C4'-P-C4' energy: -108.526
flat angles P-C4'-P energy: -74.886
tors. eta vs tors. theta energy: -159.761
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: 4, replica: 1
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -1540.132402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1540.132402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1540.750592 (E_RNA)
where:
Base-Base interactions energy: -1055.626
where: short stacking energy: -434.934
Base-Backbone interact. energy: -2.052
local terms energy: -483.072578
where:
bonds (distance) C4'-P energy: -87.924
bonds (distance) P-C4' energy: -94.859
flat angles C4'-P-C4' energy: -106.471
flat angles P-C4'-P energy: -68.466
tors. eta vs tors. theta energy: -125.353
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: 4
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -1325.283332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.283332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.927588 (E_RNA)
where:
Base-Base interactions energy: -888.007
where: short stacking energy: -380.518
Base-Backbone interact. energy: 3.991
local terms energy: -442.911075
where:
bonds (distance) C4'-P energy: -72.365
bonds (distance) P-C4' energy: -87.370
flat angles C4'-P-C4' energy: -96.754
flat angles P-C4'-P energy: -77.206
tors. eta vs tors. theta energy: -109.215
Dist. restrs. and SS energy: 1.644 (S_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: 375
Temperature: 1.150000
Total energy: -1320.405841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.405841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.262687 (E_RNA)
where:
Base-Base interactions energy: -897.518
where: short stacking energy: -406.770
Base-Backbone interact. energy: -5.276
local terms energy: -419.469094
where:
bonds (distance) C4'-P energy: -78.541
bonds (distance) P-C4' energy: -78.983
flat angles C4'-P-C4' energy: -84.874
flat angles P-C4'-P energy: -68.532
tors. eta vs tors. theta energy: -108.539
Dist. restrs. and SS energy: 1.857 (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: 2
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -1253.838148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.838148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.021302 (E_RNA)
where:
Base-Base interactions energy: -834.471
where: short stacking energy: -367.076
Base-Backbone interact. energy: -2.038
local terms energy: -418.512027
where:
bonds (distance) C4'-P energy: -85.752
bonds (distance) P-C4' energy: -73.462
flat angles C4'-P-C4' energy: -97.559
flat angles P-C4'-P energy: -59.900
tors. eta vs tors. theta energy: -101.838
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: 9
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -1151.553544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.553544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.153623 (E_RNA)
where:
Base-Base interactions energy: -758.739
where: short stacking energy: -327.509
Base-Backbone interact. energy: 1.994
local terms energy: -396.408277
where:
bonds (distance) C4'-P energy: -81.794
bonds (distance) P-C4' energy: -78.626
flat angles C4'-P-C4' energy: -77.665
flat angles P-C4'-P energy: -64.324
tors. eta vs tors. theta energy: -94.000
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: 5
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -1174.670549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.670549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.845179 (E_RNA)
where:
Base-Base interactions energy: -782.057
where: short stacking energy: -331.190
Base-Backbone interact. energy: 1.624
local terms energy: -395.411304
where:
bonds (distance) C4'-P energy: -77.716
bonds (distance) P-C4' energy: -84.492
flat angles C4'-P-C4' energy: -80.996
flat angles P-C4'-P energy: -55.806
tors. eta vs tors. theta energy: -96.401
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: 10, replica: 6
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -1033.189110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.189110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.155905 (E_RNA)
where:
Base-Base interactions energy: -696.538
where: short stacking energy: -302.386
Base-Backbone interact. energy: 3.362
local terms energy: -340.979981
where:
bonds (distance) C4'-P energy: -77.681
bonds (distance) P-C4' energy: -58.994
flat angles C4'-P-C4' energy: -65.881
flat angles P-C4'-P energy: -47.337
tors. eta vs tors. theta energy: -91.087
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: 1, replica: 10
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -1779.640566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1779.640566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1781.664655 (E_RNA)
where:
Base-Base interactions energy: -1227.261
where: short stacking energy: -499.798
Base-Backbone interact. energy: -2.898
local terms energy: -551.505674
where:
bonds (distance) C4'-P energy: -106.486
bonds (distance) P-C4' energy: -91.494
flat angles C4'-P-C4' energy: -109.591
flat angles P-C4'-P energy: -84.044
tors. eta vs tors. theta energy: -159.891
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: 2, replica: 3
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -1646.923707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.923707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.923714 (E_RNA)
where:
Base-Base interactions energy: -1112.733
where: short stacking energy: -484.592
Base-Backbone interact. energy: -3.677
local terms energy: -532.513422
where:
bonds (distance) C4'-P energy: -98.642
bonds (distance) P-C4' energy: -100.341
flat angles C4'-P-C4' energy: -114.591
flat angles P-C4'-P energy: -71.761
tors. eta vs tors. theta energy: -147.178
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: 3, replica: 7
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -1640.255789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.255789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1641.713774 (E_RNA)
where:
Base-Base interactions energy: -1110.574
where: short stacking energy: -482.531
Base-Backbone interact. energy: -4.995
local terms energy: -526.145072
where:
bonds (distance) C4'-P energy: -85.830
bonds (distance) P-C4' energy: -91.972
flat angles C4'-P-C4' energy: -112.896
flat angles P-C4'-P energy: -75.784
tors. eta vs tors. theta energy: -159.663
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: 1
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -1546.432247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.432247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1547.996879 (E_RNA)
where:
Base-Base interactions energy: -1070.103
where: short stacking energy: -443.339
Base-Backbone interact. energy: 1.162
local terms energy: -479.056464
where:
bonds (distance) C4'-P energy: -86.302
bonds (distance) P-C4' energy: -85.684
flat angles C4'-P-C4' energy: -98.612
flat angles P-C4'-P energy: -71.060
tors. eta vs tors. theta energy: -137.398
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: 5, replica: 8
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -1313.723312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.723312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.326277 (E_RNA)
where:
Base-Base interactions energy: -862.182
where: short stacking energy: -367.192
Base-Backbone interact. energy: -0.859
local terms energy: -452.284726
where:
bonds (distance) C4'-P energy: -91.382
bonds (distance) P-C4' energy: -92.862
flat angles C4'-P-C4' energy: -93.948
flat angles P-C4'-P energy: -70.825
tors. eta vs tors. theta energy: -103.267
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: 4
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -1328.305030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.305030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.796655 (E_RNA)
where:
Base-Base interactions energy: -896.662
where: short stacking energy: -365.813
Base-Backbone interact. energy: -2.090
local terms energy: -430.044175
where:
bonds (distance) C4'-P energy: -77.308
bonds (distance) P-C4' energy: -80.848
flat angles C4'-P-C4' energy: -103.422
flat angles P-C4'-P energy: -67.881
tors. eta vs tors. theta energy: -100.585
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: 7, replica: 2
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -1277.061567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.061567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.815068 (E_RNA)
where:
Base-Base interactions energy: -868.404
where: short stacking energy: -366.382
Base-Backbone interact. energy: -1.876
local terms energy: -407.534666
where:
bonds (distance) C4'-P energy: -76.572
bonds (distance) P-C4' energy: -74.980
flat angles C4'-P-C4' energy: -90.613
flat angles P-C4'-P energy: -64.426
tors. eta vs tors. theta energy: -100.944
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: 8, replica: 9
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -1122.922279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.922279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.225139 (E_RNA)
where:
Base-Base interactions energy: -731.201
where: short stacking energy: -306.503
Base-Backbone interact. energy: 1.734
local terms energy: -394.758031
where:
bonds (distance) C4'-P energy: -85.122
bonds (distance) P-C4' energy: -101.196
flat angles C4'-P-C4' energy: -84.168
flat angles P-C4'-P energy: -57.237
tors. eta vs tors. theta energy: -67.035
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: 9, replica: 5
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -1141.654243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.654243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.948228 (E_RNA)
where:
Base-Base interactions energy: -761.849
where: short stacking energy: -306.204
Base-Backbone interact. energy: -0.938
local terms energy: -380.161095
where:
bonds (distance) C4'-P energy: -72.973
bonds (distance) P-C4' energy: -87.107
flat angles C4'-P-C4' energy: -77.137
flat angles P-C4'-P energy: -56.224
tors. eta vs tors. theta energy: -86.719
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -1064.884434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.884434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.799846 (E_RNA)
where:
Base-Base interactions energy: -722.710
where: short stacking energy: -296.134
Base-Backbone interact. energy: 2.851
local terms energy: -346.940167
where:
bonds (distance) C4'-P energy: -77.845
bonds (distance) P-C4' energy: -69.544
flat angles C4'-P-C4' energy: -84.244
flat angles P-C4'-P energy: -39.009
tors. eta vs tors. theta energy: -76.298
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)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -1748.290740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1748.290740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1749.342322 (E_RNA)
where:
Base-Base interactions energy: -1216.930
where: short stacking energy: -510.441
Base-Backbone interact. energy: 1.059
local terms energy: -533.471888
where:
bonds (distance) C4'-P energy: -101.770
bonds (distance) P-C4' energy: -104.628
flat angles C4'-P-C4' energy: -102.702
flat angles P-C4'-P energy: -72.860
tors. eta vs tors. theta energy: -151.512
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: 2, replica: 3
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -1650.324101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1650.324101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1651.487134 (E_RNA)
where:
Base-Base interactions energy: -1109.449
where: short stacking energy: -492.276
Base-Backbone interact. energy: -1.041
local terms energy: -540.997373
where:
bonds (distance) C4'-P energy: -96.372
bonds (distance) P-C4' energy: -98.164
flat angles C4'-P-C4' energy: -108.411
flat angles P-C4'-P energy: -80.000
tors. eta vs tors. theta energy: -158.050
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: 7
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -1640.100691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.100691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.902564 (E_RNA)
where:
Base-Base interactions energy: -1119.541
where: short stacking energy: -511.415
Base-Backbone interact. energy: 3.472
local terms energy: -524.833954
where:
bonds (distance) C4'-P energy: -100.167
bonds (distance) P-C4' energy: -94.891
flat angles C4'-P-C4' energy: -103.115
flat angles P-C4'-P energy: -64.126
tors. eta vs tors. theta energy: -162.536
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: 1
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -1569.569563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.569563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.288404 (E_RNA)
where:
Base-Base interactions energy: -1081.744
where: short stacking energy: -454.892
Base-Backbone interact. energy: -0.825
local terms energy: -488.719422
where:
bonds (distance) C4'-P energy: -74.826
bonds (distance) P-C4' energy: -94.875
flat angles C4'-P-C4' energy: -109.875
flat angles P-C4'-P energy: -64.746
tors. eta vs tors. theta energy: -144.398
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: 5, replica: 8
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -1325.046506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.046506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.689918 (E_RNA)
where:
Base-Base interactions energy: -886.633
where: short stacking energy: -384.219
Base-Backbone interact. energy: -2.118
local terms energy: -436.938796
where:
bonds (distance) C4'-P energy: -75.822
bonds (distance) P-C4' energy: -88.063
flat angles C4'-P-C4' energy: -99.671
flat angles P-C4'-P energy: -61.829
tors. eta vs tors. theta energy: -111.556
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -1305.483456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.483456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.582910 (E_RNA)
where:
Base-Base interactions energy: -892.147
where: short stacking energy: -388.999
Base-Backbone interact. energy: 0.207
local terms energy: -414.642333
where:
bonds (distance) C4'-P energy: -63.339
bonds (distance) P-C4' energy: -82.430
flat angles C4'-P-C4' energy: -103.474
flat angles P-C4'-P energy: -58.616
tors. eta vs tors. theta energy: -106.784
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: 7, replica: 4
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -1216.006180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.006180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.030263 (E_RNA)
where:
Base-Base interactions energy: -817.997
where: short stacking energy: -343.656
Base-Backbone interact. energy: -1.237
local terms energy: -398.796059
where:
bonds (distance) C4'-P energy: -75.216
bonds (distance) P-C4' energy: -93.824
flat angles C4'-P-C4' energy: -82.299
flat angles P-C4'-P energy: -60.761
tors. eta vs tors. theta energy: -86.696
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: 8, replica: 9
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -1129.476680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.476680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.987152 (E_RNA)
where:
Base-Base interactions energy: -752.593
where: short stacking energy: -321.576
Base-Backbone interact. energy: -0.444
local terms energy: -377.949765
where:
bonds (distance) C4'-P energy: -77.418
bonds (distance) P-C4' energy: -86.755
flat angles C4'-P-C4' energy: -85.208
flat angles P-C4'-P energy: -48.955
tors. eta vs tors. theta energy: -79.614
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: 9, replica: 5
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -1109.963802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.963802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.643190 (E_RNA)
where:
Base-Base interactions energy: -749.453
where: short stacking energy: -309.657
Base-Backbone interact. energy: 2.718
local terms energy: -364.908241
where:
bonds (distance) C4'-P energy: -83.670
bonds (distance) P-C4' energy: -84.821
flat angles C4'-P-C4' energy: -80.665
flat angles P-C4'-P energy: -36.782
tors. eta vs tors. theta energy: -78.971
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: 10, replica: 6
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -1030.035778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.035778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.766750 (E_RNA)
where:
Base-Base interactions energy: -678.492
where: short stacking energy: -293.355
Base-Backbone interact. energy: 5.616
local terms energy: -359.890499
where:
bonds (distance) C4'-P energy: -79.120
bonds (distance) P-C4' energy: -74.249
flat angles C4'-P-C4' energy: -86.587
flat angles P-C4'-P energy: -47.225
tors. eta vs tors. theta energy: -72.709
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: 1, replica: 10
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1764.792414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1764.792414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1765.790475 (E_RNA)
where:
Base-Base interactions energy: -1235.527
where: short stacking energy: -503.500
Base-Backbone interact. energy: -4.404
local terms energy: -525.860062
where:
bonds (distance) C4'-P energy: -82.182
bonds (distance) P-C4' energy: -90.733
flat angles C4'-P-C4' energy: -107.503
flat angles P-C4'-P energy: -80.260
tors. eta vs tors. theta energy: -165.182
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: 3
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -1670.119189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.119189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1670.791763 (E_RNA)
where:
Base-Base interactions energy: -1155.204
where: short stacking energy: -503.941
Base-Backbone interact. energy: -0.049
local terms energy: -515.538708
where:
bonds (distance) C4'-P energy: -81.320
bonds (distance) P-C4' energy: -80.730
flat angles C4'-P-C4' energy: -113.540
flat angles P-C4'-P energy: -76.832
tors. eta vs tors. theta energy: -163.116
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: 3, replica: 7
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -1632.829770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1632.829770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.573863 (E_RNA)
where:
Base-Base interactions energy: -1111.612
where: short stacking energy: -486.976
Base-Backbone interact. energy: -0.713
local terms energy: -522.249668
where:
bonds (distance) C4'-P energy: -86.570
bonds (distance) P-C4' energy: -80.703
flat angles C4'-P-C4' energy: -114.537
flat angles P-C4'-P energy: -79.705
tors. eta vs tors. theta energy: -160.734
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: 4, replica: 1
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -1570.644999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.644999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.569153 (E_RNA)
where:
Base-Base interactions energy: -1080.954
where: short stacking energy: -471.180
Base-Backbone interact. energy: 0.781
local terms energy: -491.396018
where:
bonds (distance) C4'-P energy: -94.173
bonds (distance) P-C4' energy: -89.390
flat angles C4'-P-C4' energy: -105.052
flat angles P-C4'-P energy: -53.636
tors. eta vs tors. theta energy: -149.145
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: 5, replica: 8
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -1357.923141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.923141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.103605 (E_RNA)
where:
Base-Base interactions energy: -904.398
where: short stacking energy: -400.882
Base-Backbone interact. energy: -0.515
local terms energy: -454.189842
where:
bonds (distance) C4'-P energy: -89.122
bonds (distance) P-C4' energy: -90.531
flat angles C4'-P-C4' energy: -98.842
flat angles P-C4'-P energy: -59.269
tors. eta vs tors. theta energy: -116.426
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: 6, replica: 2
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -1289.336456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.336456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.663611 (E_RNA)
where:
Base-Base interactions energy: -879.766
where: short stacking energy: -390.086
Base-Backbone interact. energy: -3.041
local terms energy: -407.856886
where:
bonds (distance) C4'-P energy: -62.602
bonds (distance) P-C4' energy: -86.598
flat angles C4'-P-C4' energy: -100.953
flat angles P-C4'-P energy: -54.631
tors. eta vs tors. theta energy: -103.073
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: 7, replica: 4
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -1219.841362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.841362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.762306 (E_RNA)
where:
Base-Base interactions energy: -817.650
where: short stacking energy: -355.025
Base-Backbone interact. energy: 2.424
local terms energy: -406.535479
where:
bonds (distance) C4'-P energy: -77.935
bonds (distance) P-C4' energy: -86.102
flat angles C4'-P-C4' energy: -91.670
flat angles P-C4'-P energy: -57.189
tors. eta vs tors. theta energy: -93.639
Dist. restrs. and SS energy: 1.921 (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: 9
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -1151.554024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.554024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.518298 (E_RNA)
where:
Base-Base interactions energy: -754.395
where: short stacking energy: -323.064
Base-Backbone interact. energy: -0.004
local terms energy: -399.119000
where:
bonds (distance) C4'-P energy: -87.720
bonds (distance) P-C4' energy: -77.668
flat angles C4'-P-C4' energy: -96.460
flat angles P-C4'-P energy: -54.207
tors. eta vs tors. theta energy: -83.064
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: 9, replica: 6
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -1101.221555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.221555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.649980 (E_RNA)
where:
Base-Base interactions energy: -719.724
where: short stacking energy: -319.361
Base-Backbone interact. energy: 1.197
local terms energy: -384.123484
where:
bonds (distance) C4'-P energy: -69.694
bonds (distance) P-C4' energy: -78.156
flat angles C4'-P-C4' energy: -86.662
flat angles P-C4'-P energy: -62.189
tors. eta vs tors. theta energy: -87.422
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: 10, replica: 5
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -1033.469319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.469319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.895578 (E_RNA)
where:
Base-Base interactions energy: -695.225
where: short stacking energy: -285.157
Base-Backbone interact. energy: -0.671
local terms energy: -338.999511
where:
bonds (distance) C4'-P energy: -71.903
bonds (distance) P-C4' energy: -62.253
flat angles C4'-P-C4' energy: -84.699
flat angles P-C4'-P energy: -53.558
tors. eta vs tors. theta energy: -66.587
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: 1, replica: 10
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -1767.570315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1767.570315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1768.828438 (E_RNA)
where:
Base-Base interactions energy: -1217.407
where: short stacking energy: -499.376
Base-Backbone interact. energy: -2.903
local terms energy: -548.518944
where:
bonds (distance) C4'-P energy: -100.636
bonds (distance) P-C4' energy: -95.340
flat angles C4'-P-C4' energy: -107.045
flat angles P-C4'-P energy: -83.521
tors. eta vs tors. theta energy: -161.977
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: 3
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -1645.409853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.409853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.402121 (E_RNA)
where:
Base-Base interactions energy: -1117.531
where: short stacking energy: -486.795
Base-Backbone interact. energy: 0.246
local terms energy: -529.116404
where:
bonds (distance) C4'-P energy: -90.289
bonds (distance) P-C4' energy: -99.798
flat angles C4'-P-C4' energy: -109.603
flat angles P-C4'-P energy: -76.294
tors. eta vs tors. theta energy: -153.132
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: 3, replica: 7
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -1614.695363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.695363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.170365 (E_RNA)
where:
Base-Base interactions energy: -1115.072
where: short stacking energy: -489.318
Base-Backbone interact. energy: 0.488
local terms energy: -501.586434
where:
bonds (distance) C4'-P energy: -72.585
bonds (distance) P-C4' energy: -94.169
flat angles C4'-P-C4' energy: -99.562
flat angles P-C4'-P energy: -80.392
tors. eta vs tors. theta energy: -154.878
Dist. restrs. and SS energy: 1.475 (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: 1
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -1552.486453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.486453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.650721 (E_RNA)
where:
Base-Base interactions energy: -1070.510
where: short stacking energy: -436.853
Base-Backbone interact. energy: -0.396
local terms energy: -483.744358
where:
bonds (distance) C4'-P energy: -87.358
bonds (distance) P-C4' energy: -77.850
flat angles C4'-P-C4' energy: -112.494
flat angles P-C4'-P energy: -65.685
tors. eta vs tors. theta energy: -140.359
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: 5, replica: 8
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -1371.104997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.104997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.753563 (E_RNA)
where:
Base-Base interactions energy: -910.561
where: short stacking energy: -403.771
Base-Backbone interact. energy: 2.847
local terms energy: -465.040312
where:
bonds (distance) C4'-P energy: -94.299
bonds (distance) P-C4' energy: -90.214
flat angles C4'-P-C4' energy: -98.987
flat angles P-C4'-P energy: -60.392
tors. eta vs tors. theta energy: -121.148
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: 2
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -1301.091569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.091569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.287366 (E_RNA)
where:
Base-Base interactions energy: -860.992
where: short stacking energy: -366.703
Base-Backbone interact. energy: 0.457
local terms energy: -441.752825
where:
bonds (distance) C4'-P energy: -75.824
bonds (distance) P-C4' energy: -94.009
flat angles C4'-P-C4' energy: -95.693
flat angles P-C4'-P energy: -70.248
tors. eta vs tors. theta energy: -105.979
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: 7, replica: 4
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -1284.152732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.152732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.307758 (E_RNA)
where:
Base-Base interactions energy: -874.702
where: short stacking energy: -369.832
Base-Backbone interact. energy: -0.129
local terms energy: -411.477331
where:
bonds (distance) C4'-P energy: -73.480
bonds (distance) P-C4' energy: -86.093
flat angles C4'-P-C4' energy: -91.420
flat angles P-C4'-P energy: -57.868
tors. eta vs tors. theta energy: -102.617
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -1156.528551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.528551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.364904 (E_RNA)
where:
Base-Base interactions energy: -771.935
where: short stacking energy: -330.199
Base-Backbone interact. energy: 0.259
local terms energy: -386.688807
where:
bonds (distance) C4'-P energy: -72.033
bonds (distance) P-C4' energy: -80.058
flat angles C4'-P-C4' energy: -96.434
flat angles P-C4'-P energy: -45.798
tors. eta vs tors. theta energy: -92.366
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: 9, replica: 6
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -1084.081799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.081799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.096721 (E_RNA)
where:
Base-Base interactions energy: -706.092
where: short stacking energy: -309.415
Base-Backbone interact. energy: -0.993
local terms energy: -379.012140
where:
bonds (distance) C4'-P energy: -68.724
bonds (distance) P-C4' energy: -84.185
flat angles C4'-P-C4' energy: -92.636
flat angles P-C4'-P energy: -53.267
tors. eta vs tors. theta energy: -80.200
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: 10, replica: 5
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -1063.603865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.603865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.490663 (E_RNA)
where:
Base-Base interactions energy: -679.748
where: short stacking energy: -301.914
Base-Backbone interact. energy: 1.851
local terms energy: -387.594195
where:
bonds (distance) C4'-P energy: -77.812
bonds (distance) P-C4' energy: -84.304
flat angles C4'-P-C4' energy: -79.479
flat angles P-C4'-P energy: -65.755
tors. eta vs tors. theta energy: -80.243
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: 10
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1779.547096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1779.547096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1780.577133 (E_RNA)
where:
Base-Base interactions energy: -1238.266
where: short stacking energy: -518.848
Base-Backbone interact. energy: -4.906
local terms energy: -537.404952
where:
bonds (distance) C4'-P energy: -98.487
bonds (distance) P-C4' energy: -93.243
flat angles C4'-P-C4' energy: -108.138
flat angles P-C4'-P energy: -70.741
tors. eta vs tors. theta energy: -166.795
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: 2, replica: 3
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -1654.595046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.595046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.710661 (E_RNA)
where:
Base-Base interactions energy: -1128.057
where: short stacking energy: -501.180
Base-Backbone interact. energy: 1.078
local terms energy: -528.731482
where:
bonds (distance) C4'-P energy: -94.352
bonds (distance) P-C4' energy: -92.572
flat angles C4'-P-C4' energy: -109.236
flat angles P-C4'-P energy: -72.957
tors. eta vs tors. theta energy: -159.614
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: 7
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -1630.208438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.208438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.580179 (E_RNA)
where:
Base-Base interactions energy: -1116.559
where: short stacking energy: -490.108
Base-Backbone interact. energy: -0.692
local terms energy: -514.329965
where:
bonds (distance) C4'-P energy: -91.310
bonds (distance) P-C4' energy: -93.291
flat angles C4'-P-C4' energy: -112.001
flat angles P-C4'-P energy: -63.401
tors. eta vs tors. theta energy: -154.327
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: 4, replica: 1
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -1528.648819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1528.648819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.589281 (E_RNA)
where:
Base-Base interactions energy: -1037.530
where: short stacking energy: -430.501
Base-Backbone interact. energy: 1.963
local terms energy: -495.022394
where:
bonds (distance) C4'-P energy: -92.617
bonds (distance) P-C4' energy: -96.891
flat angles C4'-P-C4' energy: -103.975
flat angles P-C4'-P energy: -73.243
tors. eta vs tors. theta energy: -128.297
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: 5, replica: 8
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -1428.965745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1428.965745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1429.906783 (E_RNA)
where:
Base-Base interactions energy: -948.887
where: short stacking energy: -420.422
Base-Backbone interact. energy: -1.176
local terms energy: -479.843830
where:
bonds (distance) C4'-P energy: -82.724
bonds (distance) P-C4' energy: -95.914
flat angles C4'-P-C4' energy: -107.125
flat angles P-C4'-P energy: -63.999
tors. eta vs tors. theta energy: -130.082
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -1302.461989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.461989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.384944 (E_RNA)
where:
Base-Base interactions energy: -864.213
where: short stacking energy: -362.776
Base-Backbone interact. energy: -0.854
local terms energy: -439.317567
where:
bonds (distance) C4'-P energy: -75.206
bonds (distance) P-C4' energy: -78.637
flat angles C4'-P-C4' energy: -97.107
flat angles P-C4'-P energy: -75.334
tors. eta vs tors. theta energy: -113.034
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: 7, replica: 4
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -1275.920590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.920590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.206139 (E_RNA)
where:
Base-Base interactions energy: -854.909
where: short stacking energy: -358.840
Base-Backbone interact. energy: -2.638
local terms energy: -419.658835
where:
bonds (distance) C4'-P energy: -76.583
bonds (distance) P-C4' energy: -91.307
flat angles C4'-P-C4' energy: -96.303
flat angles P-C4'-P energy: -59.213
tors. eta vs tors. theta energy: -96.253
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: 9
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -1141.977029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.977029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.294246 (E_RNA)
where:
Base-Base interactions energy: -771.669
where: short stacking energy: -333.774
Base-Backbone interact. energy: -1.683
local terms energy: -370.942632
where:
bonds (distance) C4'-P energy: -65.879
bonds (distance) P-C4' energy: -79.036
flat angles C4'-P-C4' energy: -91.696
flat angles P-C4'-P energy: -47.297
tors. eta vs tors. theta energy: -87.034
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -1085.943233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.943233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.914883 (E_RNA)
where:
Base-Base interactions energy: -679.408
where: short stacking energy: -299.893
Base-Backbone interact. energy: -0.233
local terms energy: -407.273705
where:
bonds (distance) C4'-P energy: -87.925
bonds (distance) P-C4' energy: -78.779
flat angles C4'-P-C4' energy: -103.215
flat angles P-C4'-P energy: -57.595
tors. eta vs tors. theta energy: -79.760
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: 380
Temperature: 1.350000
Total energy: -1052.011691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.011691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.471663 (E_RNA)
where:
Base-Base interactions energy: -691.143
where: short stacking energy: -290.165
Base-Backbone interact. energy: -1.004
local terms energy: -362.324672
where:
bonds (distance) C4'-P energy: -70.198
bonds (distance) P-C4' energy: -79.481
flat angles C4'-P-C4' energy: -93.620
flat angles P-C4'-P energy: -54.320
tors. eta vs tors. theta energy: -64.706
Dist. restrs. and SS energy: 2.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1775.156574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1775.156574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1776.169926 (E_RNA)
where:
Base-Base interactions energy: -1221.587
where: short stacking energy: -507.631
Base-Backbone interact. energy: -3.203
local terms energy: -551.379699
where:
bonds (distance) C4'-P energy: -99.068
bonds (distance) P-C4' energy: -89.209
flat angles C4'-P-C4' energy: -115.378
flat angles P-C4'-P energy: -84.070
tors. eta vs tors. theta energy: -163.654
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: 2, replica: 7
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -1672.598233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.598233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1673.515799 (E_RNA)
where:
Base-Base interactions energy: -1141.483
where: short stacking energy: -508.085
Base-Backbone interact. energy: -1.438
local terms energy: -530.594191
where:
bonds (distance) C4'-P energy: -104.869
bonds (distance) P-C4' energy: -90.255
flat angles C4'-P-C4' energy: -98.542
flat angles P-C4'-P energy: -70.192
tors. eta vs tors. theta energy: -166.736
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: 3, replica: 3
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -1634.803644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.803644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.939677 (E_RNA)
where:
Base-Base interactions energy: -1106.187
where: short stacking energy: -481.532
Base-Backbone interact. energy: -1.977
local terms energy: -527.775700
where:
bonds (distance) C4'-P energy: -100.013
bonds (distance) P-C4' energy: -94.846
flat angles C4'-P-C4' energy: -99.965
flat angles P-C4'-P energy: -79.821
tors. eta vs tors. theta energy: -153.131
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -1584.408823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.408823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.785272 (E_RNA)
where:
Base-Base interactions energy: -1086.193
where: short stacking energy: -471.713
Base-Backbone interact. energy: -0.299
local terms energy: -499.293277
where:
bonds (distance) C4'-P energy: -84.882
bonds (distance) P-C4' energy: -93.804
flat angles C4'-P-C4' energy: -109.239
flat angles P-C4'-P energy: -62.006
tors. eta vs tors. theta energy: -149.363
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: 5, replica: 8
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -1397.912884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1397.912884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1398.423107 (E_RNA)
where:
Base-Base interactions energy: -951.839
where: short stacking energy: -412.407
Base-Backbone interact. energy: -1.288
local terms energy: -445.295987
where:
bonds (distance) C4'-P energy: -91.970
bonds (distance) P-C4' energy: -81.457
flat angles C4'-P-C4' energy: -94.155
flat angles P-C4'-P energy: -63.351
tors. eta vs tors. theta energy: -114.363
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -1313.786868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.786868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.903110 (E_RNA)
where:
Base-Base interactions energy: -886.702
where: short stacking energy: -380.110
Base-Backbone interact. energy: -1.188
local terms energy: -427.013573
where:
bonds (distance) C4'-P energy: -75.589
bonds (distance) P-C4' energy: -81.595
flat angles C4'-P-C4' energy: -96.232
flat angles P-C4'-P energy: -67.099
tors. eta vs tors. theta energy: -106.497
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: 7, replica: 4
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -1248.153313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.153313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.257998 (E_RNA)
where:
Base-Base interactions energy: -829.563
where: short stacking energy: -359.524
Base-Backbone interact. energy: -2.354
local terms energy: -417.340205
where:
bonds (distance) C4'-P energy: -80.515
bonds (distance) P-C4' energy: -89.293
flat angles C4'-P-C4' energy: -94.330
flat angles P-C4'-P energy: -57.798
tors. eta vs tors. theta energy: -95.404
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: 8, replica: 9
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -1168.076331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.076331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.900251 (E_RNA)
where:
Base-Base interactions energy: -787.313
where: short stacking energy: -333.056
Base-Backbone interact. energy: 1.508
local terms energy: -384.095392
where:
bonds (distance) C4'-P energy: -81.921
bonds (distance) P-C4' energy: -87.550
flat angles C4'-P-C4' energy: -83.362
flat angles P-C4'-P energy: -57.681
tors. eta vs tors. theta energy: -73.582
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: 9, replica: 5
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -1112.431529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.431529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.555401 (E_RNA)
where:
Base-Base interactions energy: -732.546
where: short stacking energy: -315.961
Base-Backbone interact. energy: 2.034
local terms energy: -383.043237
where:
bonds (distance) C4'-P energy: -80.789
bonds (distance) P-C4' energy: -83.355
flat angles C4'-P-C4' energy: -74.209
flat angles P-C4'-P energy: -64.315
tors. eta vs tors. theta energy: -80.374
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: 10, replica: 6
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -1047.688873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.688873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.338981 (E_RNA)
where:
Base-Base interactions energy: -693.871
where: short stacking energy: -298.469
Base-Backbone interact. energy: -2.569
local terms energy: -353.899087
where:
bonds (distance) C4'-P energy: -71.939
bonds (distance) P-C4' energy: -69.772
flat angles C4'-P-C4' energy: -88.365
flat angles P-C4'-P energy: -50.873
tors. eta vs tors. theta energy: -72.950
Dist. restrs. and SS energy: 2.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -1788.276072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1788.276072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1788.966124 (E_RNA)
where:
Base-Base interactions energy: -1233.227
where: short stacking energy: -512.551
Base-Backbone interact. energy: -4.494
local terms energy: -551.244856
where:
bonds (distance) C4'-P energy: -84.872
bonds (distance) P-C4' energy: -100.150
flat angles C4'-P-C4' energy: -103.633
flat angles P-C4'-P energy: -89.231
tors. eta vs tors. theta energy: -173.359
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: 2, replica: 7
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -1674.297577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.297577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.488057 (E_RNA)
where:
Base-Base interactions energy: -1150.974
where: short stacking energy: -513.661
Base-Backbone interact. energy: -1.302
local terms energy: -523.212102
where:
bonds (distance) C4'-P energy: -90.435
bonds (distance) P-C4' energy: -91.829
flat angles C4'-P-C4' energy: -108.486
flat angles P-C4'-P energy: -70.510
tors. eta vs tors. theta energy: -161.953
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: 3, replica: 3
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -1601.220051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.220051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.907412 (E_RNA)
where:
Base-Base interactions energy: -1101.853
where: short stacking energy: -486.050
Base-Backbone interact. energy: 0.248
local terms energy: -501.301553
where:
bonds (distance) C4'-P energy: -92.668
bonds (distance) P-C4' energy: -87.089
flat angles C4'-P-C4' energy: -102.271
flat angles P-C4'-P energy: -66.933
tors. eta vs tors. theta energy: -152.340
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: 4, replica: 1
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -1580.113282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.113282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.144204 (E_RNA)
where:
Base-Base interactions energy: -1052.888
where: short stacking energy: -455.122
Base-Backbone interact. energy: -0.969
local terms energy: -528.286836
where:
bonds (distance) C4'-P energy: -95.783
bonds (distance) P-C4' energy: -102.066
flat angles C4'-P-C4' energy: -111.934
flat angles P-C4'-P energy: -72.545
tors. eta vs tors. theta energy: -145.959
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: 5, replica: 8
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -1329.912616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.912616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.102846 (E_RNA)
where:
Base-Base interactions energy: -877.739
where: short stacking energy: -366.826
Base-Backbone interact. energy: 1.001
local terms energy: -454.365139
where:
bonds (distance) C4'-P energy: -91.932
bonds (distance) P-C4' energy: -96.201
flat angles C4'-P-C4' energy: -99.920
flat angles P-C4'-P energy: -64.191
tors. eta vs tors. theta energy: -102.121
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: 2
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -1299.683146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.683146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.963181 (E_RNA)
where:
Base-Base interactions energy: -869.400
where: short stacking energy: -364.746
Base-Backbone interact. energy: -1.759
local terms energy: -429.804628
where:
bonds (distance) C4'-P energy: -71.066
bonds (distance) P-C4' energy: -84.602
flat angles C4'-P-C4' energy: -103.863
flat angles P-C4'-P energy: -66.694
tors. eta vs tors. theta energy: -103.579
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: 7, replica: 4
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -1241.813124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.813124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.988137 (E_RNA)
where:
Base-Base interactions energy: -837.488
where: short stacking energy: -359.158
Base-Backbone interact. energy: -0.184
local terms energy: -405.316114
where:
bonds (distance) C4'-P energy: -78.086
bonds (distance) P-C4' energy: -74.421
flat angles C4'-P-C4' energy: -88.039
flat angles P-C4'-P energy: -60.502
tors. eta vs tors. theta energy: -104.268
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: 8, replica: 9
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -1136.581346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.581346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.777097 (E_RNA)
where:
Base-Base interactions energy: -752.783
where: short stacking energy: -336.428
Base-Backbone interact. energy: 3.074
local terms energy: -388.068315
where:
bonds (distance) C4'-P energy: -80.194
bonds (distance) P-C4' energy: -82.922
flat angles C4'-P-C4' energy: -85.215
flat angles P-C4'-P energy: -55.102
tors. eta vs tors. theta energy: -84.636
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -1078.719084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.719084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.460074 (E_RNA)
where:
Base-Base interactions energy: -698.826
where: short stacking energy: -281.599
Base-Backbone interact. energy: -3.449
local terms energy: -377.184980
where:
bonds (distance) C4'-P energy: -71.350
bonds (distance) P-C4' energy: -93.182
flat angles C4'-P-C4' energy: -80.379
flat angles P-C4'-P energy: -56.553
tors. eta vs tors. theta energy: -75.721
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: 10, replica: 6
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -1036.200134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.200134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.446841 (E_RNA)
where:
Base-Base interactions energy: -701.088
where: short stacking energy: -298.057
Base-Backbone interact. energy: 2.315
local terms energy: -340.673668
where:
bonds (distance) C4'-P energy: -72.620
bonds (distance) P-C4' energy: -62.592
flat angles C4'-P-C4' energy: -72.226
flat angles P-C4'-P energy: -55.642
tors. eta vs tors. theta energy: -77.594
Dist. restrs. and SS energy: 3.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -1786.268935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1786.268935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1787.475647 (E_RNA)
where:
Base-Base interactions energy: -1230.625
where: short stacking energy: -510.689
Base-Backbone interact. energy: -3.729
local terms energy: -553.121522
where:
bonds (distance) C4'-P energy: -98.390
bonds (distance) P-C4' energy: -90.655
flat angles C4'-P-C4' energy: -115.419
flat angles P-C4'-P energy: -88.032
tors. eta vs tors. theta energy: -160.625
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: 7
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -1708.879899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1708.879899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.417830 (E_RNA)
where:
Base-Base interactions energy: -1182.964
where: short stacking energy: -516.049
Base-Backbone interact. energy: -2.266
local terms energy: -525.187428
where:
bonds (distance) C4'-P energy: -80.494
bonds (distance) P-C4' energy: -98.543
flat angles C4'-P-C4' energy: -106.737
flat angles P-C4'-P energy: -76.250
tors. eta vs tors. theta energy: -163.163
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: 3, replica: 3
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -1623.877808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1623.877808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.299300 (E_RNA)
where:
Base-Base interactions energy: -1095.793
where: short stacking energy: -492.520
Base-Backbone interact. energy: -0.813
local terms energy: -527.692774
where:
bonds (distance) C4'-P energy: -96.646
bonds (distance) P-C4' energy: -90.664
flat angles C4'-P-C4' energy: -107.803
flat angles P-C4'-P energy: -79.521
tors. eta vs tors. theta energy: -153.059
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -1562.072799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1562.072799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.161845 (E_RNA)
where:
Base-Base interactions energy: -1065.205
where: short stacking energy: -448.926
Base-Backbone interact. energy: 0.671
local terms energy: -498.628379
where:
bonds (distance) C4'-P energy: -97.920
bonds (distance) P-C4' energy: -90.889
flat angles C4'-P-C4' energy: -105.951
flat angles P-C4'-P energy: -64.780
tors. eta vs tors. theta energy: -139.088
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: 8
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -1390.896278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.896278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1391.340900 (E_RNA)
where:
Base-Base interactions energy: -923.702
where: short stacking energy: -434.130
Base-Backbone interact. energy: -1.716
local terms energy: -465.922798
where:
bonds (distance) C4'-P energy: -86.312
bonds (distance) P-C4' energy: -85.378
flat angles C4'-P-C4' energy: -102.420
flat angles P-C4'-P energy: -63.294
tors. eta vs tors. theta energy: -128.519
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: 6, replica: 2
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -1308.742721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.742721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.592818 (E_RNA)
where:
Base-Base interactions energy: -850.644
where: short stacking energy: -371.767
Base-Backbone interact. energy: -1.403
local terms energy: -457.546033
where:
bonds (distance) C4'-P energy: -87.416
bonds (distance) P-C4' energy: -92.945
flat angles C4'-P-C4' energy: -94.458
flat angles P-C4'-P energy: -61.770
tors. eta vs tors. theta energy: -120.957
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -1237.753625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.753625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.253623 (E_RNA)
where:
Base-Base interactions energy: -826.167
where: short stacking energy: -344.707
Base-Backbone interact. energy: -1.263
local terms energy: -411.823458
where:
bonds (distance) C4'-P energy: -80.985
bonds (distance) P-C4' energy: -76.355
flat angles C4'-P-C4' energy: -100.034
flat angles P-C4'-P energy: -65.943
tors. eta vs tors. theta energy: -88.506
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: 8, replica: 5
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -1170.328871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.328871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.773694 (E_RNA)
where:
Base-Base interactions energy: -777.908
where: short stacking energy: -328.385
Base-Backbone interact. energy: 1.893
local terms energy: -394.758813
where:
bonds (distance) C4'-P energy: -81.991
bonds (distance) P-C4' energy: -83.137
flat angles C4'-P-C4' energy: -81.217
flat angles P-C4'-P energy: -63.067
tors. eta vs tors. theta energy: -85.347
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: 9, replica: 9
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -1070.327308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.327308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.769767 (E_RNA)
where:
Base-Base interactions energy: -695.055
where: short stacking energy: -298.169
Base-Backbone interact. energy: -1.623
local terms energy: -378.091848
where:
bonds (distance) C4'-P energy: -69.323
bonds (distance) P-C4' energy: -76.628
flat angles C4'-P-C4' energy: -97.368
flat angles P-C4'-P energy: -57.860
tors. eta vs tors. theta energy: -76.912
Dist. restrs. and SS energy: 4.442 (S_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: -1036.404723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.404723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.334928 (E_RNA)
where:
Base-Base interactions energy: -694.556
where: short stacking energy: -289.199
Base-Backbone interact. energy: -0.423
local terms energy: -342.355800
where:
bonds (distance) C4'-P energy: -55.344
bonds (distance) P-C4' energy: -73.753
flat angles C4'-P-C4' energy: -92.693
flat angles P-C4'-P energy: -57.996
tors. eta vs tors. theta energy: -62.570
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: 1, replica: 10
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1785.750661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1785.750661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1786.265707 (E_RNA)
where:
Base-Base interactions energy: -1243.438
where: short stacking energy: -512.290
Base-Backbone interact. energy: -0.467
local terms energy: -542.360013
where:
bonds (distance) C4'-P energy: -95.780
bonds (distance) P-C4' energy: -100.310
flat angles C4'-P-C4' energy: -110.538
flat angles P-C4'-P energy: -72.080
tors. eta vs tors. theta energy: -163.652
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -1714.327383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1714.327383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1714.681401 (E_RNA)
where:
Base-Base interactions energy: -1205.273
where: short stacking energy: -523.681
Base-Backbone interact. energy: -0.981
local terms energy: -508.427662
where:
bonds (distance) C4'-P energy: -83.267
bonds (distance) P-C4' energy: -90.241
flat angles C4'-P-C4' energy: -101.031
flat angles P-C4'-P energy: -75.802
tors. eta vs tors. theta energy: -158.087
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -1568.501816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.501816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.528617 (E_RNA)
where:
Base-Base interactions energy: -1066.724
where: short stacking energy: -456.366
Base-Backbone interact. energy: 0.475
local terms energy: -503.279569
where:
bonds (distance) C4'-P energy: -102.691
bonds (distance) P-C4' energy: -97.033
flat angles C4'-P-C4' energy: -111.080
flat angles P-C4'-P energy: -63.616
tors. eta vs tors. theta energy: -128.860
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: 4, replica: 3
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -1557.318392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1557.318392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.499919 (E_RNA)
where:
Base-Base interactions energy: -1046.777
where: short stacking energy: -465.920
Base-Backbone interact. energy: -1.390
local terms energy: -511.332679
where:
bonds (distance) C4'-P energy: -88.320
bonds (distance) P-C4' energy: -93.024
flat angles C4'-P-C4' energy: -104.916
flat angles P-C4'-P energy: -82.385
tors. eta vs tors. theta energy: -142.688
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: 5, replica: 8
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -1362.865563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.865563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.157711 (E_RNA)
where:
Base-Base interactions energy: -905.336
where: short stacking energy: -410.946
Base-Backbone interact. energy: -0.077
local terms energy: -458.744782
where:
bonds (distance) C4'-P energy: -85.506
bonds (distance) P-C4' energy: -78.462
flat angles C4'-P-C4' energy: -97.109
flat angles P-C4'-P energy: -64.955
tors. eta vs tors. theta energy: -132.713
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: 6, replica: 2
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -1299.439978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.439978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.567694 (E_RNA)
where:
Base-Base interactions energy: -869.987
where: short stacking energy: -384.306
Base-Backbone interact. energy: -2.352
local terms energy: -428.228876
where:
bonds (distance) C4'-P energy: -79.589
bonds (distance) P-C4' energy: -88.716
flat angles C4'-P-C4' energy: -95.579
flat angles P-C4'-P energy: -56.715
tors. eta vs tors. theta energy: -107.630
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: 4
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -1241.780089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.780089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.747276 (E_RNA)
where:
Base-Base interactions energy: -805.738
where: short stacking energy: -351.840
Base-Backbone interact. energy: -0.144
local terms energy: -438.865390
where:
bonds (distance) C4'-P energy: -87.409
bonds (distance) P-C4' energy: -83.154
flat angles C4'-P-C4' energy: -97.589
flat angles P-C4'-P energy: -69.113
tors. eta vs tors. theta energy: -101.600
Dist. restrs. and SS energy: 2.967 (S_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: 384
Temperature: 1.250000
Total energy: -1179.544773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.544773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.708472 (E_RNA)
where:
Base-Base interactions energy: -790.593
where: short stacking energy: -341.032
Base-Backbone interact. energy: -0.742
local terms energy: -389.372900
where:
bonds (distance) C4'-P energy: -73.984
bonds (distance) P-C4' energy: -72.303
flat angles C4'-P-C4' energy: -91.916
flat angles P-C4'-P energy: -51.418
tors. eta vs tors. theta energy: -99.752
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: 384
Temperature: 1.300000
Total energy: -1071.924766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.924766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.907414 (E_RNA)
where:
Base-Base interactions energy: -724.313
where: short stacking energy: -309.484
Base-Backbone interact. energy: -0.516
local terms energy: -348.078418
where:
bonds (distance) C4'-P energy: -75.628
bonds (distance) P-C4' energy: -82.799
flat angles C4'-P-C4' energy: -76.393
flat angles P-C4'-P energy: -40.079
tors. eta vs tors. theta energy: -73.180
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: 10, replica: 9
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -1073.296581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.296581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.439643 (E_RNA)
where:
Base-Base interactions energy: -698.555
where: short stacking energy: -302.342
Base-Backbone interact. energy: -1.612
local terms energy: -375.272872
where:
bonds (distance) C4'-P energy: -93.174
bonds (distance) P-C4' energy: -75.878
flat angles C4'-P-C4' energy: -74.337
flat angles P-C4'-P energy: -55.187
tors. eta vs tors. theta energy: -76.697
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: 1, replica: 10
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -1788.298254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1788.298254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1789.094251 (E_RNA)
where:
Base-Base interactions energy: -1259.410
where: short stacking energy: -533.779
Base-Backbone interact. energy: -3.918
local terms energy: -525.766527
where:
bonds (distance) C4'-P energy: -89.613
bonds (distance) P-C4' energy: -86.614
flat angles C4'-P-C4' energy: -109.355
flat angles P-C4'-P energy: -75.002
tors. eta vs tors. theta energy: -165.181
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: 2, replica: 7
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -1685.663243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.663243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1687.083178 (E_RNA)
where:
Base-Base interactions energy: -1174.295
where: short stacking energy: -485.460
Base-Backbone interact. energy: -1.130
local terms energy: -511.657832
where:
bonds (distance) C4'-P energy: -97.076
bonds (distance) P-C4' energy: -78.119
flat angles C4'-P-C4' energy: -111.929
flat angles P-C4'-P energy: -73.564
tors. eta vs tors. theta energy: -150.970
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: 3, replica: 1
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -1568.920554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.920554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.670421 (E_RNA)
where:
Base-Base interactions energy: -1092.305
where: short stacking energy: -458.042
Base-Backbone interact. energy: -0.767
local terms energy: -476.598658
where:
bonds (distance) C4'-P energy: -80.862
bonds (distance) P-C4' energy: -81.546
flat angles C4'-P-C4' energy: -103.634
flat angles P-C4'-P energy: -79.521
tors. eta vs tors. theta energy: -131.035
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: 4, replica: 3
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -1569.601720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.601720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1570.787639 (E_RNA)
where:
Base-Base interactions energy: -1065.941
where: short stacking energy: -483.995
Base-Backbone interact. energy: 0.091
local terms energy: -504.937762
where:
bonds (distance) C4'-P energy: -86.589
bonds (distance) P-C4' energy: -102.548
flat angles C4'-P-C4' energy: -112.210
flat angles P-C4'-P energy: -60.523
tors. eta vs tors. theta energy: -143.069
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -1407.086666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1407.086666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1408.737695 (E_RNA)
where:
Base-Base interactions energy: -939.333
where: short stacking energy: -427.990
Base-Backbone interact. energy: -0.613
local terms energy: -468.791050
where:
bonds (distance) C4'-P energy: -92.606
bonds (distance) P-C4' energy: -83.949
flat angles C4'-P-C4' energy: -99.652
flat angles P-C4'-P energy: -63.867
tors. eta vs tors. theta energy: -128.717
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: 6, replica: 2
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -1325.639386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.639386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.994415 (E_RNA)
where:
Base-Base interactions energy: -887.176
where: short stacking energy: -378.326
Base-Backbone interact. energy: 0.783
local terms energy: -440.601073
where:
bonds (distance) C4'-P energy: -95.786
bonds (distance) P-C4' energy: -81.809
flat angles C4'-P-C4' energy: -94.439
flat angles P-C4'-P energy: -59.891
tors. eta vs tors. theta energy: -108.676
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: 7, replica: 4
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -1221.035654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.035654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.087296 (E_RNA)
where:
Base-Base interactions energy: -812.163
where: short stacking energy: -332.699
Base-Backbone interact. energy: -0.460
local terms energy: -409.465122
where:
bonds (distance) C4'-P energy: -89.713
bonds (distance) P-C4' energy: -88.919
flat angles C4'-P-C4' energy: -85.146
flat angles P-C4'-P energy: -62.791
tors. eta vs tors. theta energy: -82.895
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: 8, replica: 5
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -1178.796597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.796597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.616655 (E_RNA)
where:
Base-Base interactions energy: -771.018
where: short stacking energy: -337.555
Base-Backbone interact. energy: -1.283
local terms energy: -407.315802
where:
bonds (distance) C4'-P energy: -71.141
bonds (distance) P-C4' energy: -86.098
flat angles C4'-P-C4' energy: -80.650
flat angles P-C4'-P energy: -67.531
tors. eta vs tors. theta energy: -101.897
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: 9, replica: 6
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -1084.698448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.698448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.754061 (E_RNA)
where:
Base-Base interactions energy: -720.200
where: short stacking energy: -306.483
Base-Backbone interact. energy: 3.337
local terms energy: -368.891360
where:
bonds (distance) C4'-P energy: -79.665
bonds (distance) P-C4' energy: -71.618
flat angles C4'-P-C4' energy: -69.849
flat angles P-C4'-P energy: -71.994
tors. eta vs tors. theta energy: -75.765
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: 9
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -1065.276086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.276086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.350799 (E_RNA)
where:
Base-Base interactions energy: -724.058
where: short stacking energy: -285.120
Base-Backbone interact. energy: -0.789
local terms energy: -341.503918
where:
bonds (distance) C4'-P energy: -70.093
bonds (distance) P-C4' energy: -65.369
flat angles C4'-P-C4' energy: -68.730
flat angles P-C4'-P energy: -56.862
tors. eta vs tors. theta energy: -80.450
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: 10
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -1771.958120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1771.958120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1772.724553 (E_RNA)
where:
Base-Base interactions energy: -1212.373
where: short stacking energy: -506.341
Base-Backbone interact. energy: 0.674
local terms energy: -561.025326
where:
bonds (distance) C4'-P energy: -101.103
bonds (distance) P-C4' energy: -104.105
flat angles C4'-P-C4' energy: -116.054
flat angles P-C4'-P energy: -78.702
tors. eta vs tors. theta energy: -161.061
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: 7
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -1675.743518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.743518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.542611 (E_RNA)
where:
Base-Base interactions energy: -1151.166
where: short stacking energy: -501.785
Base-Backbone interact. energy: -0.892
local terms energy: -524.484096
where:
bonds (distance) C4'-P energy: -95.914
bonds (distance) P-C4' energy: -92.488
flat angles C4'-P-C4' energy: -108.456
flat angles P-C4'-P energy: -67.712
tors. eta vs tors. theta energy: -159.915
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: 3, replica: 3
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -1604.709877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1604.709877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.575715 (E_RNA)
where:
Base-Base interactions energy: -1095.615
where: short stacking energy: -473.679
Base-Backbone interact. energy: -1.969
local terms energy: -508.991548
where:
bonds (distance) C4'-P energy: -87.433
bonds (distance) P-C4' energy: -106.454
flat angles C4'-P-C4' energy: -103.846
flat angles P-C4'-P energy: -60.163
tors. eta vs tors. theta energy: -151.095
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: 4, replica: 1
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -1537.641916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.641916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.777706 (E_RNA)
where:
Base-Base interactions energy: -1071.030
where: short stacking energy: -452.902
Base-Backbone interact. energy: 1.719
local terms energy: -469.467482
where:
bonds (distance) C4'-P energy: -90.278
bonds (distance) P-C4' energy: -84.935
flat angles C4'-P-C4' energy: -99.134
flat angles P-C4'-P energy: -61.963
tors. eta vs tors. theta energy: -133.158
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: 2
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -1386.334667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.334667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.596674 (E_RNA)
where:
Base-Base interactions energy: -937.162
where: short stacking energy: -415.944
Base-Backbone interact. energy: -2.590
local terms energy: -446.845311
where:
bonds (distance) C4'-P energy: -80.241
bonds (distance) P-C4' energy: -93.017
flat angles C4'-P-C4' energy: -92.374
flat angles P-C4'-P energy: -63.266
tors. eta vs tors. theta energy: -117.947
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -1309.068434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.068434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.981272 (E_RNA)
where:
Base-Base interactions energy: -867.234
where: short stacking energy: -371.943
Base-Backbone interact. energy: 0.195
local terms energy: -443.942425
where:
bonds (distance) C4'-P energy: -84.398
bonds (distance) P-C4' energy: -96.196
flat angles C4'-P-C4' energy: -92.045
flat angles P-C4'-P energy: -57.949
tors. eta vs tors. theta energy: -113.354
Dist. restrs. and SS energy: 1.913 (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: 4
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -1212.565695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.565695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.587207 (E_RNA)
where:
Base-Base interactions energy: -790.115
where: short stacking energy: -346.703
Base-Backbone interact. energy: -1.377
local terms energy: -424.095859
where:
bonds (distance) C4'-P energy: -86.323
bonds (distance) P-C4' energy: -81.599
flat angles C4'-P-C4' energy: -98.659
flat angles P-C4'-P energy: -48.532
tors. eta vs tors. theta energy: -108.983
Dist. restrs. and SS energy: 3.022 (S_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: 386
Temperature: 1.250000
Total energy: -1163.162933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.162933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.198420 (E_RNA)
where:
Base-Base interactions energy: -758.750
where: short stacking energy: -340.541
Base-Backbone interact. energy: -2.130
local terms energy: -403.317721
where:
bonds (distance) C4'-P energy: -69.898
bonds (distance) P-C4' energy: -84.765
flat angles C4'-P-C4' energy: -88.892
flat angles P-C4'-P energy: -52.790
tors. eta vs tors. theta energy: -106.973
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: 9, replica: 6
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -1111.711656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.711656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.202384 (E_RNA)
where:
Base-Base interactions energy: -726.887
where: short stacking energy: -317.395
Base-Backbone interact. energy: -1.188
local terms energy: -385.127510
where:
bonds (distance) C4'-P energy: -77.055
bonds (distance) P-C4' energy: -87.686
flat angles C4'-P-C4' energy: -86.236
flat angles P-C4'-P energy: -56.010
tors. eta vs tors. theta energy: -78.141
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: 9
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -1087.957485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.957485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.841854 (E_RNA)
where:
Base-Base interactions energy: -715.377
where: short stacking energy: -304.214
Base-Backbone interact. energy: 4.849
local terms energy: -380.314128
where:
bonds (distance) C4'-P energy: -87.210
bonds (distance) P-C4' energy: -68.616
flat angles C4'-P-C4' energy: -92.958
flat angles P-C4'-P energy: -59.825
tors. eta vs tors. theta energy: -71.705
Dist. restrs. and SS energy: 2.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1779.550406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1779.550406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1780.038984 (E_RNA)
where:
Base-Base interactions energy: -1222.897
where: short stacking energy: -490.336
Base-Backbone interact. energy: 0.082
local terms energy: -557.224818
where:
bonds (distance) C4'-P energy: -102.257
bonds (distance) P-C4' energy: -101.928
flat angles C4'-P-C4' energy: -111.287
flat angles P-C4'-P energy: -85.949
tors. eta vs tors. theta energy: -155.803
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -1696.974610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.974610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.038537 (E_RNA)
where:
Base-Base interactions energy: -1181.844
where: short stacking energy: -523.005
Base-Backbone interact. energy: -0.798
local terms energy: -515.396865
where:
bonds (distance) C4'-P energy: -84.425
bonds (distance) P-C4' energy: -96.500
flat angles C4'-P-C4' energy: -98.446
flat angles P-C4'-P energy: -74.784
tors. eta vs tors. theta energy: -161.242
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -1607.062506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1607.062506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.399423 (E_RNA)
where:
Base-Base interactions energy: -1108.716
where: short stacking energy: -483.896
Base-Backbone interact. energy: -2.231
local terms energy: -497.452147
where:
bonds (distance) C4'-P energy: -78.929
bonds (distance) P-C4' energy: -76.859
flat angles C4'-P-C4' energy: -112.760
flat angles P-C4'-P energy: -77.104
tors. eta vs tors. theta energy: -151.800
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: 1
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -1524.747329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1524.747329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1525.279307 (E_RNA)
where:
Base-Base interactions energy: -1042.714
where: short stacking energy: -415.688
Base-Backbone interact. energy: -1.767
local terms energy: -480.797541
where:
bonds (distance) C4'-P energy: -75.713
bonds (distance) P-C4' energy: -106.076
flat angles C4'-P-C4' energy: -93.514
flat angles P-C4'-P energy: -78.290
tors. eta vs tors. theta energy: -127.204
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: 5, replica: 2
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -1386.804305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.804305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.420620 (E_RNA)
where:
Base-Base interactions energy: -917.255
where: short stacking energy: -401.673
Base-Backbone interact. energy: -1.826
local terms energy: -469.338709
where:
bonds (distance) C4'-P energy: -103.762
bonds (distance) P-C4' energy: -87.462
flat angles C4'-P-C4' energy: -98.063
flat angles P-C4'-P energy: -59.425
tors. eta vs tors. theta energy: -120.627
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: 8
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -1328.057910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.057910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.591806 (E_RNA)
where:
Base-Base interactions energy: -880.867
where: short stacking energy: -380.470
Base-Backbone interact. energy: -0.627
local terms energy: -448.098125
where:
bonds (distance) C4'-P energy: -85.999
bonds (distance) P-C4' energy: -80.219
flat angles C4'-P-C4' energy: -102.021
flat angles P-C4'-P energy: -61.847
tors. eta vs tors. theta energy: -118.012
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: 4
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -1205.336033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.336033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.165450 (E_RNA)
where:
Base-Base interactions energy: -821.773
where: short stacking energy: -351.184
Base-Backbone interact. energy: -1.681
local terms energy: -383.711307
where:
bonds (distance) C4'-P energy: -69.594
bonds (distance) P-C4' energy: -84.783
flat angles C4'-P-C4' energy: -91.680
flat angles P-C4'-P energy: -54.727
tors. eta vs tors. theta energy: -82.928
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: 8, replica: 5
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -1171.852221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.852221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.411378 (E_RNA)
where:
Base-Base interactions energy: -777.751
where: short stacking energy: -346.083
Base-Backbone interact. energy: -1.020
local terms energy: -394.640264
where:
bonds (distance) C4'-P energy: -75.925
bonds (distance) P-C4' energy: -92.821
flat angles C4'-P-C4' energy: -84.773
flat angles P-C4'-P energy: -55.193
tors. eta vs tors. theta energy: -85.928
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: 6
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -1082.676631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.676631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.045354 (E_RNA)
where:
Base-Base interactions energy: -689.816
where: short stacking energy: -291.523
Base-Backbone interact. energy: -1.932
local terms energy: -392.297828
where:
bonds (distance) C4'-P energy: -77.747
bonds (distance) P-C4' energy: -90.316
flat angles C4'-P-C4' energy: -92.339
flat angles P-C4'-P energy: -57.382
tors. eta vs tors. theta energy: -74.514
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: 9
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -1062.463080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.463080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.792489 (E_RNA)
where:
Base-Base interactions energy: -704.862
where: short stacking energy: -301.479
Base-Backbone interact. energy: -1.466
local terms energy: -358.464366
where:
bonds (distance) C4'-P energy: -76.444
bonds (distance) P-C4' energy: -74.511
flat angles C4'-P-C4' energy: -87.919
flat angles P-C4'-P energy: -57.752
tors. eta vs tors. theta energy: -61.839
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: 1, replica: 10
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1794.789742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1794.789742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1795.843961 (E_RNA)
where:
Base-Base interactions energy: -1252.776
where: short stacking energy: -517.638
Base-Backbone interact. energy: -2.890
local terms energy: -540.177987
where:
bonds (distance) C4'-P energy: -97.508
bonds (distance) P-C4' energy: -99.910
flat angles C4'-P-C4' energy: -103.554
flat angles P-C4'-P energy: -80.652
tors. eta vs tors. theta energy: -158.555
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: 2, replica: 7
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -1663.623044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.623044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.931782 (E_RNA)
where:
Base-Base interactions energy: -1161.180
where: short stacking energy: -499.445
Base-Backbone interact. energy: 2.489
local terms energy: -505.241525
where:
bonds (distance) C4'-P energy: -87.589
bonds (distance) P-C4' energy: -96.106
flat angles C4'-P-C4' energy: -98.000
flat angles P-C4'-P energy: -65.802
tors. eta vs tors. theta energy: -157.744
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -1630.548373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.548373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.365104 (E_RNA)
where:
Base-Base interactions energy: -1119.720
where: short stacking energy: -486.306
Base-Backbone interact. energy: -2.268
local terms energy: -509.377122
where:
bonds (distance) C4'-P energy: -99.252
bonds (distance) P-C4' energy: -102.058
flat angles C4'-P-C4' energy: -102.319
flat angles P-C4'-P energy: -67.082
tors. eta vs tors. theta energy: -138.666
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: 4, replica: 1
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -1544.900027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.900027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.597512 (E_RNA)
where:
Base-Base interactions energy: -1069.263
where: short stacking energy: -444.367
Base-Backbone interact. energy: -2.118
local terms energy: -475.217276
where:
bonds (distance) C4'-P energy: -79.987
bonds (distance) P-C4' energy: -79.636
flat angles C4'-P-C4' energy: -113.287
flat angles P-C4'-P energy: -72.616
tors. eta vs tors. theta energy: -129.690
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -1382.112597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.112597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1384.322110 (E_RNA)
where:
Base-Base interactions energy: -922.952
where: short stacking energy: -426.902
Base-Backbone interact. energy: 1.396
local terms energy: -462.766459
where:
bonds (distance) C4'-P energy: -78.942
bonds (distance) P-C4' energy: -84.329
flat angles C4'-P-C4' energy: -102.703
flat angles P-C4'-P energy: -65.426
tors. eta vs tors. theta energy: -131.367
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: 6, replica: 2
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -1282.035870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.035870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.608177 (E_RNA)
where:
Base-Base interactions energy: -876.788
where: short stacking energy: -378.103
Base-Backbone interact. energy: 0.085
local terms energy: -405.904823
where:
bonds (distance) C4'-P energy: -72.256
bonds (distance) P-C4' energy: -78.237
flat angles C4'-P-C4' energy: -101.001
flat angles P-C4'-P energy: -48.032
tors. eta vs tors. theta energy: -106.378
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: 7, replica: 4
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -1241.199565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.199565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.065909 (E_RNA)
where:
Base-Base interactions energy: -825.231
where: short stacking energy: -349.169
Base-Backbone interact. energy: 0.386
local terms energy: -417.220856
where:
bonds (distance) C4'-P energy: -91.980
bonds (distance) P-C4' energy: -88.874
flat angles C4'-P-C4' energy: -88.386
flat angles P-C4'-P energy: -46.535
tors. eta vs tors. theta energy: -101.445
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: 5
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -1154.987754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.987754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.889899 (E_RNA)
where:
Base-Base interactions energy: -755.593
where: short stacking energy: -325.008
Base-Backbone interact. energy: 2.783
local terms energy: -404.079390
where:
bonds (distance) C4'-P energy: -68.674
bonds (distance) P-C4' energy: -93.594
flat angles C4'-P-C4' energy: -96.902
flat angles P-C4'-P energy: -57.303
tors. eta vs tors. theta energy: -87.606
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: 9, replica: 6
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -1115.146367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.146367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.712379 (E_RNA)
where:
Base-Base interactions energy: -722.015
where: short stacking energy: -311.421
Base-Backbone interact. energy: 0.173
local terms energy: -394.870930
where:
bonds (distance) C4'-P energy: -87.956
bonds (distance) P-C4' energy: -74.046
flat angles C4'-P-C4' energy: -95.718
flat angles P-C4'-P energy: -53.698
tors. eta vs tors. theta energy: -83.453
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: 10, replica: 9
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -1038.413879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.413879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.097260 (E_RNA)
where:
Base-Base interactions energy: -703.533
where: short stacking energy: -288.700
Base-Backbone interact. energy: 2.987
local terms energy: -339.551032
where:
bonds (distance) C4'-P energy: -69.396
bonds (distance) P-C4' energy: -80.900
flat angles C4'-P-C4' energy: -66.063
flat angles P-C4'-P energy: -50.460
tors. eta vs tors. theta energy: -72.732
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: 1, replica: 10
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1781.531705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1781.531705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1782.315327 (E_RNA)
where:
Base-Base interactions energy: -1228.422
where: short stacking energy: -518.415
Base-Backbone interact. energy: -5.647
local terms energy: -548.246176
where:
bonds (distance) C4'-P energy: -98.361
bonds (distance) P-C4' energy: -88.566
flat angles C4'-P-C4' energy: -123.569
flat angles P-C4'-P energy: -77.983
tors. eta vs tors. theta energy: -159.768
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: 7
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -1657.807523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1657.807523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1658.865741 (E_RNA)
where:
Base-Base interactions energy: -1166.452
where: short stacking energy: -487.956
Base-Backbone interact. energy: 1.355
local terms energy: -493.768108
where:
bonds (distance) C4'-P energy: -86.594
bonds (distance) P-C4' energy: -92.243
flat angles C4'-P-C4' energy: -99.464
flat angles P-C4'-P energy: -71.385
tors. eta vs tors. theta energy: -144.082
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: 3
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -1599.403251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.403251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.753008 (E_RNA)
where:
Base-Base interactions energy: -1072.583
where: short stacking energy: -480.000
Base-Backbone interact. energy: -2.610
local terms energy: -524.560648
where:
bonds (distance) C4'-P energy: -92.789
bonds (distance) P-C4' energy: -95.621
flat angles C4'-P-C4' energy: -106.807
flat angles P-C4'-P energy: -81.805
tors. eta vs tors. theta energy: -147.538
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -1543.554580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.554580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.024888 (E_RNA)
where:
Base-Base interactions energy: -1055.187
where: short stacking energy: -441.205
Base-Backbone interact. energy: -1.427
local terms energy: -489.410708
where:
bonds (distance) C4'-P energy: -70.616
bonds (distance) P-C4' energy: -98.734
flat angles C4'-P-C4' energy: -112.924
flat angles P-C4'-P energy: -69.871
tors. eta vs tors. theta energy: -137.266
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: 5, replica: 8
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -1375.172260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.172260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.434447 (E_RNA)
where:
Base-Base interactions energy: -928.692
where: short stacking energy: -421.392
Base-Backbone interact. energy: -0.707
local terms energy: -447.035710
where:
bonds (distance) C4'-P energy: -79.614
bonds (distance) P-C4' energy: -85.184
flat angles C4'-P-C4' energy: -99.649
flat angles P-C4'-P energy: -59.838
tors. eta vs tors. theta energy: -122.751
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: 6, replica: 2
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -1281.332096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.332096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.033651 (E_RNA)
where:
Base-Base interactions energy: -837.425
where: short stacking energy: -374.645
Base-Backbone interact. energy: -2.254
local terms energy: -442.355105
where:
bonds (distance) C4'-P energy: -87.362
bonds (distance) P-C4' energy: -77.907
flat angles C4'-P-C4' energy: -102.098
flat angles P-C4'-P energy: -63.638
tors. eta vs tors. theta energy: -111.351
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: 7, replica: 4
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -1242.801388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.801388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.111183 (E_RNA)
where:
Base-Base interactions energy: -835.730
where: short stacking energy: -351.872
Base-Backbone interact. energy: -1.480
local terms energy: -406.900263
where:
bonds (distance) C4'-P energy: -65.527
bonds (distance) P-C4' energy: -96.421
flat angles C4'-P-C4' energy: -75.167
flat angles P-C4'-P energy: -69.452
tors. eta vs tors. theta energy: -100.332
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -1102.967303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.967303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.079203 (E_RNA)
where:
Base-Base interactions energy: -735.241
where: short stacking energy: -319.408
Base-Backbone interact. energy: 1.855
local terms energy: -370.693836
where:
bonds (distance) C4'-P energy: -84.686
bonds (distance) P-C4' energy: -84.287
flat angles C4'-P-C4' energy: -86.290
flat angles P-C4'-P energy: -49.731
tors. eta vs tors. theta energy: -65.700
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: 389
Temperature: 1.300000
Total energy: -1124.997269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.997269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.388740 (E_RNA)
where:
Base-Base interactions energy: -744.956
where: short stacking energy: -340.472
Base-Backbone interact. energy: 1.121
local terms energy: -382.553457
where:
bonds (distance) C4'-P energy: -67.894
bonds (distance) P-C4' energy: -81.039
flat angles C4'-P-C4' energy: -96.453
flat angles P-C4'-P energy: -53.602
tors. eta vs tors. theta energy: -83.565
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: 9
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -1059.132775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.132775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.075358 (E_RNA)
where:
Base-Base interactions energy: -741.481
where: short stacking energy: -319.821
Base-Backbone interact. energy: 1.145
local terms energy: -319.739688
where:
bonds (distance) C4'-P energy: -77.115
bonds (distance) P-C4' energy: -56.684
flat angles C4'-P-C4' energy: -72.203
flat angles P-C4'-P energy: -39.104
tors. eta vs tors. theta energy: -74.635
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: 1, replica: 10
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -1760.033968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1760.033968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1761.876636 (E_RNA)
where:
Base-Base interactions energy: -1235.272
where: short stacking energy: -509.966
Base-Backbone interact. energy: -2.164
local terms energy: -524.440926
where:
bonds (distance) C4'-P energy: -89.489
bonds (distance) P-C4' energy: -95.358
flat angles C4'-P-C4' energy: -103.312
flat angles P-C4'-P energy: -82.432
tors. eta vs tors. theta energy: -153.851
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: 2, replica: 7
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -1611.213225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1611.213225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.289194 (E_RNA)
where:
Base-Base interactions energy: -1091.368
where: short stacking energy: -468.618
Base-Backbone interact. energy: -1.029
local terms energy: -519.891784
where:
bonds (distance) C4'-P energy: -102.756
bonds (distance) P-C4' energy: -89.421
flat angles C4'-P-C4' energy: -102.464
flat angles P-C4'-P energy: -74.830
tors. eta vs tors. theta energy: -150.421
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: 3
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -1653.275321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.275321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.392458 (E_RNA)
where:
Base-Base interactions energy: -1132.948
where: short stacking energy: -493.142
Base-Backbone interact. energy: -0.577
local terms energy: -521.867357
where:
bonds (distance) C4'-P energy: -96.972
bonds (distance) P-C4' energy: -89.149
flat angles C4'-P-C4' energy: -117.822
flat angles P-C4'-P energy: -70.282
tors. eta vs tors. theta energy: -147.643
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: 1
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -1518.150395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.150395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.517258 (E_RNA)
where:
Base-Base interactions energy: -1053.134
where: short stacking energy: -443.334
Base-Backbone interact. energy: -1.594
local terms energy: -465.789596
where:
bonds (distance) C4'-P energy: -91.992
bonds (distance) P-C4' energy: -79.174
flat angles C4'-P-C4' energy: -108.311
flat angles P-C4'-P energy: -60.622
tors. eta vs tors. theta energy: -125.690
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: 5, replica: 2
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -1361.930751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.930751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.256202 (E_RNA)
where:
Base-Base interactions energy: -913.758
where: short stacking energy: -401.435
Base-Backbone interact. energy: 0.535
local terms energy: -450.034068
where:
bonds (distance) C4'-P energy: -77.913
bonds (distance) P-C4' energy: -89.222
flat angles C4'-P-C4' energy: -104.461
flat angles P-C4'-P energy: -59.302
tors. eta vs tors. theta energy: -119.136
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: 8
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -1321.062786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.062786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.477982 (E_RNA)
where:
Base-Base interactions energy: -871.116
where: short stacking energy: -380.552
Base-Backbone interact. energy: -2.226
local terms energy: -448.136540
where:
bonds (distance) C4'-P energy: -90.424
bonds (distance) P-C4' energy: -102.415
flat angles C4'-P-C4' energy: -90.766
flat angles P-C4'-P energy: -56.659
tors. eta vs tors. theta energy: -107.874
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -1232.479182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.479182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.541408 (E_RNA)
where:
Base-Base interactions energy: -821.813
where: short stacking energy: -344.559
Base-Backbone interact. energy: 3.209
local terms energy: -416.938130
where:
bonds (distance) C4'-P energy: -79.580
bonds (distance) P-C4' energy: -71.097
flat angles C4'-P-C4' energy: -94.134
flat angles P-C4'-P energy: -69.594
tors. eta vs tors. theta energy: -102.533
Dist. restrs. and SS energy: 3.062 (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: 6
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -1122.818645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.818645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.085758 (E_RNA)
where:
Base-Base interactions energy: -750.784
where: short stacking energy: -305.606
Base-Backbone interact. energy: -0.742
local terms energy: -372.559676
where:
bonds (distance) C4'-P energy: -79.921
bonds (distance) P-C4' energy: -78.501
flat angles C4'-P-C4' energy: -96.634
flat angles P-C4'-P energy: -55.949
tors. eta vs tors. theta energy: -61.555
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: 390
Temperature: 1.300000
Total energy: -1105.739709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.739709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.315399 (E_RNA)
where:
Base-Base interactions energy: -714.760
where: short stacking energy: -308.893
Base-Backbone interact. energy: -0.470
local terms energy: -392.085913
where:
bonds (distance) C4'-P energy: -78.012
bonds (distance) P-C4' energy: -83.286
flat angles C4'-P-C4' energy: -88.733
flat angles P-C4'-P energy: -50.861
tors. eta vs tors. theta energy: -91.194
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: 10, replica: 9
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -1059.246158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.246158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.943770 (E_RNA)
where:
Base-Base interactions energy: -694.090
where: short stacking energy: -283.814
Base-Backbone interact. energy: -2.470
local terms energy: -363.383658
where:
bonds (distance) C4'-P energy: -70.711
bonds (distance) P-C4' energy: -83.887
flat angles C4'-P-C4' energy: -80.042
flat angles P-C4'-P energy: -58.389
tors. eta vs tors. theta energy: -70.354
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -1760.686094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1760.686094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1761.818561 (E_RNA)
where:
Base-Base interactions energy: -1208.323
where: short stacking energy: -517.768
Base-Backbone interact. energy: -3.137
local terms energy: -550.358129
where:
bonds (distance) C4'-P energy: -101.921
bonds (distance) P-C4' energy: -98.106
flat angles C4'-P-C4' energy: -104.748
flat angles P-C4'-P energy: -83.742
tors. eta vs tors. theta energy: -161.841
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: 2, replica: 7
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -1642.739741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.739741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.862699 (E_RNA)
where:
Base-Base interactions energy: -1124.404
where: short stacking energy: -490.285
Base-Backbone interact. energy: -1.071
local terms energy: -518.387959
where:
bonds (distance) C4'-P energy: -81.295
bonds (distance) P-C4' energy: -100.134
flat angles C4'-P-C4' energy: -112.151
flat angles P-C4'-P energy: -75.168
tors. eta vs tors. theta energy: -149.639
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: 3, replica: 3
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -1642.846335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.846335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.977164 (E_RNA)
where:
Base-Base interactions energy: -1140.617
where: short stacking energy: -478.418
Base-Backbone interact. energy: -3.868
local terms energy: -499.492674
where:
bonds (distance) C4'-P energy: -89.679
bonds (distance) P-C4' energy: -96.506
flat angles C4'-P-C4' energy: -87.960
flat angles P-C4'-P energy: -70.894
tors. eta vs tors. theta energy: -154.454
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: 1
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -1547.396609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.396609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.536237 (E_RNA)
where:
Base-Base interactions energy: -1089.509
where: short stacking energy: -448.863
Base-Backbone interact. energy: -1.677
local terms energy: -457.350509
where:
bonds (distance) C4'-P energy: -81.408
bonds (distance) P-C4' energy: -83.762
flat angles C4'-P-C4' energy: -95.616
flat angles P-C4'-P energy: -70.279
tors. eta vs tors. theta energy: -126.285
Dist. restrs. and SS energy: 1.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -1334.705674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.705674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.087839 (E_RNA)
where:
Base-Base interactions energy: -907.946
where: short stacking energy: -392.828
Base-Backbone interact. energy: 2.000
local terms energy: -430.141710
where:
bonds (distance) C4'-P energy: -83.777
bonds (distance) P-C4' energy: -80.444
flat angles C4'-P-C4' energy: -95.307
flat angles P-C4'-P energy: -59.932
tors. eta vs tors. theta energy: -110.682
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: 8
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -1317.656408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.656408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.113070 (E_RNA)
where:
Base-Base interactions energy: -881.323
where: short stacking energy: -353.584
Base-Backbone interact. energy: -0.861
local terms energy: -435.928719
where:
bonds (distance) C4'-P energy: -90.441
bonds (distance) P-C4' energy: -85.069
flat angles C4'-P-C4' energy: -85.610
flat angles P-C4'-P energy: -57.349
tors. eta vs tors. theta energy: -117.459
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -1229.627402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.627402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.162031 (E_RNA)
where:
Base-Base interactions energy: -826.325
where: short stacking energy: -356.356
Base-Backbone interact. energy: -1.246
local terms energy: -403.591382
where:
bonds (distance) C4'-P energy: -87.345
bonds (distance) P-C4' energy: -71.991
flat angles C4'-P-C4' energy: -98.477
flat angles P-C4'-P energy: -52.950
tors. eta vs tors. theta energy: -92.828
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: 8, replica: 6
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -1131.096120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.096120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.968579 (E_RNA)
where:
Base-Base interactions energy: -726.506
where: short stacking energy: -294.146
Base-Backbone interact. energy: -0.787
local terms energy: -404.675243
where:
bonds (distance) C4'-P energy: -84.971
bonds (distance) P-C4' energy: -88.591
flat angles C4'-P-C4' energy: -90.657
flat angles P-C4'-P energy: -56.470
tors. eta vs tors. theta energy: -83.987
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: 9, replica: 5
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -1098.726473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.726473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.644098 (E_RNA)
where:
Base-Base interactions energy: -737.120
where: short stacking energy: -329.641
Base-Backbone interact. energy: -1.043
local terms energy: -362.480739
where:
bonds (distance) C4'-P energy: -80.597
bonds (distance) P-C4' energy: -75.308
flat angles C4'-P-C4' energy: -88.810
flat angles P-C4'-P energy: -41.154
tors. eta vs tors. theta energy: -76.613
Dist. restrs. and SS energy: 1.918 (S_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: 391
Temperature: 1.350000
Total energy: -1042.733790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.733790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.190617 (E_RNA)
where:
Base-Base interactions energy: -683.266
where: short stacking energy: -291.158
Base-Backbone interact. energy: -1.388
local terms energy: -359.536533
where:
bonds (distance) C4'-P energy: -76.174
bonds (distance) P-C4' energy: -81.263
flat angles C4'-P-C4' energy: -72.720
flat angles P-C4'-P energy: -53.139
tors. eta vs tors. theta energy: -76.240
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: 1, replica: 10
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -1759.244680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1759.244680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1761.145753 (E_RNA)
where:
Base-Base interactions energy: -1217.011
where: short stacking energy: -517.385
Base-Backbone interact. energy: -3.230
local terms energy: -540.905564
where:
bonds (distance) C4'-P energy: -97.085
bonds (distance) P-C4' energy: -88.048
flat angles C4'-P-C4' energy: -110.392
flat angles P-C4'-P energy: -78.526
tors. eta vs tors. theta energy: -166.854
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: 2, replica: 7
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -1653.981863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.981863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1654.648982 (E_RNA)
where:
Base-Base interactions energy: -1117.438
where: short stacking energy: -496.221
Base-Backbone interact. energy: -0.974
local terms energy: -536.236803
where:
bonds (distance) C4'-P energy: -92.943
bonds (distance) P-C4' energy: -92.591
flat angles C4'-P-C4' energy: -110.400
flat angles P-C4'-P energy: -79.473
tors. eta vs tors. theta energy: -160.830
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: 3
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -1647.886352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.886352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.377395 (E_RNA)
where:
Base-Base interactions energy: -1137.700
where: short stacking energy: -499.157
Base-Backbone interact. energy: -0.553
local terms energy: -511.124766
where:
bonds (distance) C4'-P energy: -91.945
bonds (distance) P-C4' energy: -93.856
flat angles C4'-P-C4' energy: -107.238
flat angles P-C4'-P energy: -63.976
tors. eta vs tors. theta energy: -154.109
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: 1
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -1568.631341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.631341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.082808 (E_RNA)
where:
Base-Base interactions energy: -1082.503
where: short stacking energy: -448.046
Base-Backbone interact. energy: 1.991
local terms energy: -488.570697
where:
bonds (distance) C4'-P energy: -90.610
bonds (distance) P-C4' energy: -95.124
flat angles C4'-P-C4' energy: -107.095
flat angles P-C4'-P energy: -50.399
tors. eta vs tors. theta energy: -145.343
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: 5, replica: 8
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -1374.953142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.953142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.899907 (E_RNA)
where:
Base-Base interactions energy: -918.549
where: short stacking energy: -398.795
Base-Backbone interact. energy: -1.509
local terms energy: -455.842445
where:
bonds (distance) C4'-P energy: -83.516
bonds (distance) P-C4' energy: -95.660
flat angles C4'-P-C4' energy: -100.947
flat angles P-C4'-P energy: -64.108
tors. eta vs tors. theta energy: -111.611
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -1274.300293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.300293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.135754 (E_RNA)
where:
Base-Base interactions energy: -839.985
where: short stacking energy: -350.866
Base-Backbone interact. energy: 2.535
local terms energy: -437.685462
where:
bonds (distance) C4'-P energy: -88.504
bonds (distance) P-C4' energy: -87.264
flat angles C4'-P-C4' energy: -101.527
flat angles P-C4'-P energy: -56.529
tors. eta vs tors. theta energy: -103.861
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: 392
Temperature: 1.200000
Total energy: -1227.626993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.626993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.424939 (E_RNA)
where:
Base-Base interactions energy: -822.506
where: short stacking energy: -358.577
Base-Backbone interact. energy: 0.344
local terms energy: -407.262043
where:
bonds (distance) C4'-P energy: -85.156
bonds (distance) P-C4' energy: -72.688
flat angles C4'-P-C4' energy: -88.404
flat angles P-C4'-P energy: -60.548
tors. eta vs tors. theta energy: -100.467
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: 8, replica: 6
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -1111.591973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.591973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.693489 (E_RNA)
where:
Base-Base interactions energy: -759.246
where: short stacking energy: -336.814
Base-Backbone interact. energy: -2.479
local terms energy: -350.968087
where:
bonds (distance) C4'-P energy: -74.878
bonds (distance) P-C4' energy: -53.001
flat angles C4'-P-C4' energy: -99.026
flat angles P-C4'-P energy: -51.742
tors. eta vs tors. theta energy: -72.322
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: 9, replica: 9
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -1081.428424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.428424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.000315 (E_RNA)
where:
Base-Base interactions energy: -731.714
where: short stacking energy: -312.029
Base-Backbone interact. energy: 6.395
local terms energy: -356.681869
where:
bonds (distance) C4'-P energy: -55.318
bonds (distance) P-C4' energy: -80.332
flat angles C4'-P-C4' energy: -89.050
flat angles P-C4'-P energy: -54.024
tors. eta vs tors. theta energy: -77.958
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: 5
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -1057.117454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.117454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.113803 (E_RNA)
where:
Base-Base interactions energy: -694.592
where: short stacking energy: -287.930
Base-Backbone interact. energy: 7.255
local terms energy: -371.776696
where:
bonds (distance) C4'-P energy: -72.000
bonds (distance) P-C4' energy: -78.803
flat angles C4'-P-C4' energy: -84.692
flat angles P-C4'-P energy: -58.898
tors. eta vs tors. theta energy: -77.384
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -1783.829047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1783.829047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1785.170306 (E_RNA)
where:
Base-Base interactions energy: -1227.878
where: short stacking energy: -522.755
Base-Backbone interact. energy: -2.513
local terms energy: -554.778773
where:
bonds (distance) C4'-P energy: -98.137
bonds (distance) P-C4' energy: -103.720
flat angles C4'-P-C4' energy: -114.788
flat angles P-C4'-P energy: -76.334
tors. eta vs tors. theta energy: -161.799
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: 2, replica: 7
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -1689.162743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.162743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.907023 (E_RNA)
where:
Base-Base interactions energy: -1153.519
where: short stacking energy: -522.979
Base-Backbone interact. energy: -1.431
local terms energy: -534.957495
where:
bonds (distance) C4'-P energy: -91.270
bonds (distance) P-C4' energy: -96.246
flat angles C4'-P-C4' energy: -114.271
flat angles P-C4'-P energy: -70.737
tors. eta vs tors. theta energy: -162.434
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: 3, replica: 3
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -1616.734994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1616.734994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1616.876985 (E_RNA)
where:
Base-Base interactions energy: -1118.166
where: short stacking energy: -453.761
Base-Backbone interact. energy: -2.451
local terms energy: -496.259507
where:
bonds (distance) C4'-P energy: -88.028
bonds (distance) P-C4' energy: -88.764
flat angles C4'-P-C4' energy: -112.932
flat angles P-C4'-P energy: -59.375
tors. eta vs tors. theta energy: -147.160
Dist. restrs. and SS energy: 0.142 (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: 1
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -1533.158647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.158647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.269967 (E_RNA)
where:
Base-Base interactions energy: -1066.138
where: short stacking energy: -448.634
Base-Backbone interact. energy: -0.876
local terms energy: -468.255539
where:
bonds (distance) C4'-P energy: -81.873
bonds (distance) P-C4' energy: -78.535
flat angles C4'-P-C4' energy: -98.781
flat angles P-C4'-P energy: -77.244
tors. eta vs tors. theta energy: -131.823
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: 5, replica: 8
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -1365.253786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.253786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.242077 (E_RNA)
where:
Base-Base interactions energy: -937.733
where: short stacking energy: -415.341
Base-Backbone interact. energy: 4.089
local terms energy: -432.597690
where:
bonds (distance) C4'-P energy: -86.363
bonds (distance) P-C4' energy: -91.859
flat angles C4'-P-C4' energy: -85.826
flat angles P-C4'-P energy: -52.094
tors. eta vs tors. theta energy: -116.456
Dist. restrs. and SS energy: 0.988 (S_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: 393
Temperature: 1.150000
Total energy: -1289.628427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.628427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.608874 (E_RNA)
where:
Base-Base interactions energy: -859.921
where: short stacking energy: -340.734
Base-Backbone interact. energy: 1.317
local terms energy: -434.004375
where:
bonds (distance) C4'-P energy: -81.709
bonds (distance) P-C4' energy: -94.625
flat angles C4'-P-C4' energy: -103.537
flat angles P-C4'-P energy: -56.210
tors. eta vs tors. theta energy: -97.923
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: 7, replica: 4
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -1233.388541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.388541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.968968 (E_RNA)
where:
Base-Base interactions energy: -830.741
where: short stacking energy: -375.580
Base-Backbone interact. energy: 1.337
local terms energy: -404.565243
where:
bonds (distance) C4'-P energy: -80.849
bonds (distance) P-C4' energy: -72.423
flat angles C4'-P-C4' energy: -94.893
flat angles P-C4'-P energy: -61.263
tors. eta vs tors. theta energy: -95.138
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -1104.461702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.461702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.643263 (E_RNA)
where:
Base-Base interactions energy: -725.007
where: short stacking energy: -323.445
Base-Backbone interact. energy: 0.291
local terms energy: -380.927181
where:
bonds (distance) C4'-P energy: -96.168
bonds (distance) P-C4' energy: -62.082
flat angles C4'-P-C4' energy: -96.129
flat angles P-C4'-P energy: -48.553
tors. eta vs tors. theta energy: -77.995
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: 9
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -1077.544334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.544334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.588466 (E_RNA)
where:
Base-Base interactions energy: -706.709
where: short stacking energy: -299.879
Base-Backbone interact. energy: 1.336
local terms energy: -373.216393
where:
bonds (distance) C4'-P energy: -72.243
bonds (distance) P-C4' energy: -96.140
flat angles C4'-P-C4' energy: -72.747
flat angles P-C4'-P energy: -52.945
tors. eta vs tors. theta energy: -79.141
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: 10, replica: 5
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -1091.685617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.685617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.946740 (E_RNA)
where:
Base-Base interactions energy: -730.724
where: short stacking energy: -325.381
Base-Backbone interact. energy: -1.364
local terms energy: -361.859085
where:
bonds (distance) C4'-P energy: -65.217
bonds (distance) P-C4' energy: -71.078
flat angles C4'-P-C4' energy: -89.541
flat angles P-C4'-P energy: -43.743
tors. eta vs tors. theta energy: -92.280
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: 10
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -1772.188067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1772.188067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1774.324141 (E_RNA)
where:
Base-Base interactions energy: -1225.476
where: short stacking energy: -491.084
Base-Backbone interact. energy: -6.358
local terms energy: -542.490208
where:
bonds (distance) C4'-P energy: -98.622
bonds (distance) P-C4' energy: -98.357
flat angles C4'-P-C4' energy: -109.007
flat angles P-C4'-P energy: -80.336
tors. eta vs tors. theta energy: -156.168
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: 2, replica: 7
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -1688.663556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.663556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.637683 (E_RNA)
where:
Base-Base interactions energy: -1149.790
where: short stacking energy: -513.577
Base-Backbone interact. energy: -1.688
local terms energy: -538.159507
where:
bonds (distance) C4'-P energy: -92.623
bonds (distance) P-C4' energy: -88.767
flat angles C4'-P-C4' energy: -109.366
flat angles P-C4'-P energy: -78.847
tors. eta vs tors. theta energy: -168.556
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: 3
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -1608.223631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.223631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.784682 (E_RNA)
where:
Base-Base interactions energy: -1109.023
where: short stacking energy: -492.167
Base-Backbone interact. energy: -0.266
local terms energy: -499.495529
where:
bonds (distance) C4'-P energy: -86.076
bonds (distance) P-C4' energy: -80.708
flat angles C4'-P-C4' energy: -106.123
flat angles P-C4'-P energy: -73.049
tors. eta vs tors. theta energy: -153.540
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -1515.139596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1515.139596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1517.046058 (E_RNA)
where:
Base-Base interactions energy: -1010.274
where: short stacking energy: -420.061
Base-Backbone interact. energy: 1.033
local terms energy: -507.804966
where:
bonds (distance) C4'-P energy: -86.248
bonds (distance) P-C4' energy: -103.082
flat angles C4'-P-C4' energy: -112.685
flat angles P-C4'-P energy: -72.031
tors. eta vs tors. theta energy: -133.759
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: 5, replica: 8
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -1359.305651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.305651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.155564 (E_RNA)
where:
Base-Base interactions energy: -892.359
where: short stacking energy: -396.628
Base-Backbone interact. energy: -0.908
local terms energy: -466.888587
where:
bonds (distance) C4'-P energy: -92.744
bonds (distance) P-C4' energy: -91.352
flat angles C4'-P-C4' energy: -98.567
flat angles P-C4'-P energy: -66.532
tors. eta vs tors. theta energy: -117.694
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: 2
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -1298.644723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.644723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.767837 (E_RNA)
where:
Base-Base interactions energy: -864.462
where: short stacking energy: -387.519
Base-Backbone interact. energy: 1.384
local terms energy: -436.690757
where:
bonds (distance) C4'-P energy: -83.660
bonds (distance) P-C4' energy: -85.218
flat angles C4'-P-C4' energy: -105.692
flat angles P-C4'-P energy: -57.170
tors. eta vs tors. theta energy: -104.951
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: 7, replica: 4
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -1255.689541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.689541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.651641 (E_RNA)
where:
Base-Base interactions energy: -848.684
where: short stacking energy: -360.348
Base-Backbone interact. energy: -1.403
local terms energy: -407.564247
where:
bonds (distance) C4'-P energy: -68.916
bonds (distance) P-C4' energy: -90.747
flat angles C4'-P-C4' energy: -84.101
flat angles P-C4'-P energy: -65.046
tors. eta vs tors. theta energy: -98.754
Dist. restrs. and SS energy: 1.962 (S_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: 394
Temperature: 1.250000
Total energy: -1097.428937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.428937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.655873 (E_RNA)
where:
Base-Base interactions energy: -728.290
where: short stacking energy: -304.907
Base-Backbone interact. energy: 1.212
local terms energy: -371.577337
where:
bonds (distance) C4'-P energy: -82.163
bonds (distance) P-C4' energy: -72.598
flat angles C4'-P-C4' energy: -82.125
flat angles P-C4'-P energy: -54.361
tors. eta vs tors. theta energy: -80.330
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: 9, replica: 5
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -1090.474301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.474301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.798966 (E_RNA)
where:
Base-Base interactions energy: -729.276
where: short stacking energy: -337.967
Base-Backbone interact. energy: -1.519
local terms energy: -361.003636
where:
bonds (distance) C4'-P energy: -59.009
bonds (distance) P-C4' energy: -71.207
flat angles C4'-P-C4' energy: -95.648
flat angles P-C4'-P energy: -44.711
tors. eta vs tors. theta energy: -90.428
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: 9
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -1041.681385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.681385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.730680 (E_RNA)
where:
Base-Base interactions energy: -699.565
where: short stacking energy: -301.219
Base-Backbone interact. energy: -0.584
local terms energy: -342.581560
where:
bonds (distance) C4'-P energy: -60.416
bonds (distance) P-C4' energy: -81.316
flat angles C4'-P-C4' energy: -82.387
flat angles P-C4'-P energy: -39.044
tors. eta vs tors. theta energy: -79.419
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: 1, replica: 10
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1758.622982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1758.622982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1759.531882 (E_RNA)
where:
Base-Base interactions energy: -1224.803
where: short stacking energy: -512.339
Base-Backbone interact. energy: -2.029
local terms energy: -532.699704
where:
bonds (distance) C4'-P energy: -82.238
bonds (distance) P-C4' energy: -101.591
flat angles C4'-P-C4' energy: -110.367
flat angles P-C4'-P energy: -74.940
tors. eta vs tors. theta energy: -163.564
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: 7
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -1661.231016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.231016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.818834 (E_RNA)
where:
Base-Base interactions energy: -1136.937
where: short stacking energy: -483.397
Base-Backbone interact. energy: 0.779
local terms energy: -525.660941
where:
bonds (distance) C4'-P energy: -105.611
bonds (distance) P-C4' energy: -91.166
flat angles C4'-P-C4' energy: -107.526
flat angles P-C4'-P energy: -69.396
tors. eta vs tors. theta energy: -151.962
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: 3, replica: 3
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -1602.112952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.112952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.691176 (E_RNA)
where:
Base-Base interactions energy: -1098.806
where: short stacking energy: -492.933
Base-Backbone interact. energy: 0.362
local terms energy: -505.247021
where:
bonds (distance) C4'-P energy: -78.497
bonds (distance) P-C4' energy: -98.235
flat angles C4'-P-C4' energy: -115.873
flat angles P-C4'-P energy: -65.173
tors. eta vs tors. theta energy: -147.469
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: 4, replica: 1
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -1494.183287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1494.183287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1494.853016 (E_RNA)
where:
Base-Base interactions energy: -1016.253
where: short stacking energy: -436.541
Base-Backbone interact. energy: -1.691
local terms energy: -476.909023
where:
bonds (distance) C4'-P energy: -85.891
bonds (distance) P-C4' energy: -89.612
flat angles C4'-P-C4' energy: -100.283
flat angles P-C4'-P energy: -72.433
tors. eta vs tors. theta energy: -128.691
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -1354.059791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.059791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.938078 (E_RNA)
where:
Base-Base interactions energy: -898.047
where: short stacking energy: -421.094
Base-Backbone interact. energy: -2.637
local terms energy: -454.254278
where:
bonds (distance) C4'-P energy: -77.976
bonds (distance) P-C4' energy: -91.738
flat angles C4'-P-C4' energy: -92.698
flat angles P-C4'-P energy: -63.523
tors. eta vs tors. theta energy: -128.320
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -1306.711122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.711122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.967239 (E_RNA)
where:
Base-Base interactions energy: -875.031
where: short stacking energy: -385.973
Base-Backbone interact. energy: -1.730
local terms energy: -431.205508
where:
bonds (distance) C4'-P energy: -85.595
bonds (distance) P-C4' energy: -83.087
flat angles C4'-P-C4' energy: -90.001
flat angles P-C4'-P energy: -52.451
tors. eta vs tors. theta energy: -120.071
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: 4
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -1246.862695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.862695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.906039 (E_RNA)
where:
Base-Base interactions energy: -844.275
where: short stacking energy: -355.979
Base-Backbone interact. energy: -2.634
local terms energy: -401.996255
where:
bonds (distance) C4'-P energy: -67.119
bonds (distance) P-C4' energy: -85.414
flat angles C4'-P-C4' energy: -89.539
flat angles P-C4'-P energy: -49.688
tors. eta vs tors. theta energy: -110.236
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: 8, replica: 6
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -1131.325304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.325304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.990947 (E_RNA)
where:
Base-Base interactions energy: -731.993
where: short stacking energy: -328.648
Base-Backbone interact. energy: 2.310
local terms energy: -403.308517
where:
bonds (distance) C4'-P energy: -94.536
bonds (distance) P-C4' energy: -89.428
flat angles C4'-P-C4' energy: -93.465
flat angles P-C4'-P energy: -48.285
tors. eta vs tors. theta energy: -77.595
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: 5
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -1081.907690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.907690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.236315 (E_RNA)
where:
Base-Base interactions energy: -721.681
where: short stacking energy: -316.781
Base-Backbone interact. energy: -1.570
local terms energy: -359.985015
where:
bonds (distance) C4'-P energy: -84.271
bonds (distance) P-C4' energy: -77.282
flat angles C4'-P-C4' energy: -83.373
flat angles P-C4'-P energy: -38.231
tors. eta vs tors. theta energy: -76.829
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -1056.913036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.913036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.736235 (E_RNA)
where:
Base-Base interactions energy: -701.744
where: short stacking energy: -286.432
Base-Backbone interact. energy: 0.546
local terms energy: -357.538565
where:
bonds (distance) C4'-P energy: -78.162
bonds (distance) P-C4' energy: -73.425
flat angles C4'-P-C4' energy: -91.135
flat angles P-C4'-P energy: -52.436
tors. eta vs tors. theta energy: -62.380
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: 10
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1749.264208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1749.264208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1750.876707 (E_RNA)
where:
Base-Base interactions energy: -1205.068
where: short stacking energy: -492.012
Base-Backbone interact. energy: -5.538
local terms energy: -540.270305
where:
bonds (distance) C4'-P energy: -108.928
bonds (distance) P-C4' energy: -91.472
flat angles C4'-P-C4' energy: -107.864
flat angles P-C4'-P energy: -75.374
tors. eta vs tors. theta energy: -156.633
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: 2, replica: 7
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -1683.859157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.859157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.854283 (E_RNA)
where:
Base-Base interactions energy: -1154.794
where: short stacking energy: -501.581
Base-Backbone interact. energy: -3.133
local terms energy: -526.926914
where:
bonds (distance) C4'-P energy: -97.316
bonds (distance) P-C4' energy: -85.620
flat angles C4'-P-C4' energy: -113.738
flat angles P-C4'-P energy: -75.786
tors. eta vs tors. theta energy: -154.466
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -1610.978385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.978385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1611.397467 (E_RNA)
where:
Base-Base interactions energy: -1093.219
where: short stacking energy: -467.239
Base-Backbone interact. energy: -4.308
local terms energy: -513.870322
where:
bonds (distance) C4'-P energy: -82.255
bonds (distance) P-C4' energy: -95.473
flat angles C4'-P-C4' energy: -110.837
flat angles P-C4'-P energy: -75.686
tors. eta vs tors. theta energy: -149.619
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -1529.207310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.207310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1529.793044 (E_RNA)
where:
Base-Base interactions energy: -1046.087
where: short stacking energy: -449.867
Base-Backbone interact. energy: 1.113
local terms energy: -484.818691
where:
bonds (distance) C4'-P energy: -90.021
bonds (distance) P-C4' energy: -94.279
flat angles C4'-P-C4' energy: -104.054
flat angles P-C4'-P energy: -62.117
tors. eta vs tors. theta energy: -134.348
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: 8
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -1334.515612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.515612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.281725 (E_RNA)
where:
Base-Base interactions energy: -893.830
where: short stacking energy: -391.728
Base-Backbone interact. energy: 0.494
local terms energy: -441.946011
where:
bonds (distance) C4'-P energy: -83.915
bonds (distance) P-C4' energy: -92.170
flat angles C4'-P-C4' energy: -93.710
flat angles P-C4'-P energy: -65.047
tors. eta vs tors. theta energy: -107.104
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: 2
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -1310.304288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.304288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.682169 (E_RNA)
where:
Base-Base interactions energy: -845.308
where: short stacking energy: -382.472
Base-Backbone interact. energy: -2.052
local terms energy: -464.322595
where:
bonds (distance) C4'-P energy: -93.202
bonds (distance) P-C4' energy: -92.968
flat angles C4'-P-C4' energy: -98.254
flat angles P-C4'-P energy: -73.219
tors. eta vs tors. theta energy: -106.678
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: 7, replica: 4
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -1267.589785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.589785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.262223 (E_RNA)
where:
Base-Base interactions energy: -843.351
where: short stacking energy: -348.586
Base-Backbone interact. energy: -4.474
local terms energy: -420.437038
where:
bonds (distance) C4'-P energy: -80.439
bonds (distance) P-C4' energy: -78.408
flat angles C4'-P-C4' energy: -94.258
flat angles P-C4'-P energy: -61.034
tors. eta vs tors. theta energy: -106.298
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: 6
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -1113.521672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.521672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.484503 (E_RNA)
where:
Base-Base interactions energy: -727.655
where: short stacking energy: -310.566
Base-Backbone interact. energy: -0.489
local terms energy: -386.340737
where:
bonds (distance) C4'-P energy: -69.267
bonds (distance) P-C4' energy: -83.024
flat angles C4'-P-C4' energy: -100.886
flat angles P-C4'-P energy: -45.038
tors. eta vs tors. theta energy: -88.126
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: 9
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -1116.764723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.764723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.107527 (E_RNA)
where:
Base-Base interactions energy: -731.217
where: short stacking energy: -314.615
Base-Backbone interact. energy: 0.333
local terms energy: -388.224068
where:
bonds (distance) C4'-P energy: -73.626
bonds (distance) P-C4' energy: -76.917
flat angles C4'-P-C4' energy: -100.357
flat angles P-C4'-P energy: -50.911
tors. eta vs tors. theta energy: -86.414
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: 5
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -1032.356440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.356440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.104489 (E_RNA)
where:
Base-Base interactions energy: -668.415
where: short stacking energy: -289.194
Base-Backbone interact. energy: 0.083
local terms energy: -365.772760
where:
bonds (distance) C4'-P energy: -71.011
bonds (distance) P-C4' energy: -81.621
flat angles C4'-P-C4' energy: -88.099
flat angles P-C4'-P energy: -47.892
tors. eta vs tors. theta energy: -77.149
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: 1, replica: 10
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -1749.808065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1749.808065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1750.742936 (E_RNA)
where:
Base-Base interactions energy: -1233.837
where: short stacking energy: -526.094
Base-Backbone interact. energy: -3.546
local terms energy: -513.359249
where:
bonds (distance) C4'-P energy: -84.622
bonds (distance) P-C4' energy: -96.680
flat angles C4'-P-C4' energy: -105.093
flat angles P-C4'-P energy: -69.615
tors. eta vs tors. theta energy: -157.350
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: 2, replica: 7
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -1678.825318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.825318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.315553 (E_RNA)
where:
Base-Base interactions energy: -1144.577
where: short stacking energy: -504.369
Base-Backbone interact. energy: -2.631
local terms energy: -532.107324
where:
bonds (distance) C4'-P energy: -85.831
bonds (distance) P-C4' energy: -91.561
flat angles C4'-P-C4' energy: -107.991
flat angles P-C4'-P energy: -83.152
tors. eta vs tors. theta energy: -163.572
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -1628.385197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.385197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.959913 (E_RNA)
where:
Base-Base interactions energy: -1103.066
where: short stacking energy: -497.007
Base-Backbone interact. energy: 2.870
local terms energy: -529.763552
where:
bonds (distance) C4'-P energy: -93.360
bonds (distance) P-C4' energy: -98.258
flat angles C4'-P-C4' energy: -106.054
flat angles P-C4'-P energy: -78.383
tors. eta vs tors. theta energy: -153.709
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: 4, replica: 1
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -1529.239317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.239317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.259499 (E_RNA)
where:
Base-Base interactions energy: -1017.205
where: short stacking energy: -437.348
Base-Backbone interact. energy: -1.036
local terms energy: -512.019079
where:
bonds (distance) C4'-P energy: -90.865
bonds (distance) P-C4' energy: -90.580
flat angles C4'-P-C4' energy: -110.112
flat angles P-C4'-P energy: -75.066
tors. eta vs tors. theta energy: -145.395
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: 8
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -1331.715747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.715747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.014461 (E_RNA)
where:
Base-Base interactions energy: -874.029
where: short stacking energy: -375.264
Base-Backbone interact. energy: -1.585
local terms energy: -456.399993
where:
bonds (distance) C4'-P energy: -94.746
bonds (distance) P-C4' energy: -93.630
flat angles C4'-P-C4' energy: -94.399
flat angles P-C4'-P energy: -70.347
tors. eta vs tors. theta energy: -103.279
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: 6, replica: 4
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -1306.002122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.002122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.740603 (E_RNA)
where:
Base-Base interactions energy: -878.135
where: short stacking energy: -367.390
Base-Backbone interact. energy: 1.881
local terms energy: -430.486311
where:
bonds (distance) C4'-P energy: -63.634
bonds (distance) P-C4' energy: -92.581
flat angles C4'-P-C4' energy: -108.153
flat angles P-C4'-P energy: -59.174
tors. eta vs tors. theta energy: -106.944
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: 7, replica: 2
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -1215.114915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.114915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.441501 (E_RNA)
where:
Base-Base interactions energy: -811.375
where: short stacking energy: -338.624
Base-Backbone interact. energy: 0.363
local terms energy: -405.429481
where:
bonds (distance) C4'-P energy: -88.941
bonds (distance) P-C4' energy: -92.222
flat angles C4'-P-C4' energy: -78.291
flat angles P-C4'-P energy: -49.803
tors. eta vs tors. theta energy: -96.172
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: 9
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -1155.995591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.995591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.211974 (E_RNA)
where:
Base-Base interactions energy: -758.741
where: short stacking energy: -328.843
Base-Backbone interact. energy: -2.835
local terms energy: -396.635597
where:
bonds (distance) C4'-P energy: -83.109
bonds (distance) P-C4' energy: -81.829
flat angles C4'-P-C4' energy: -93.062
flat angles P-C4'-P energy: -51.476
tors. eta vs tors. theta energy: -87.159
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: 6
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -1057.860031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.860031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.143978 (E_RNA)
where:
Base-Base interactions energy: -687.638
where: short stacking energy: -295.352
Base-Backbone interact. energy: -1.781
local terms energy: -370.724352
where:
bonds (distance) C4'-P energy: -89.139
bonds (distance) P-C4' energy: -92.789
flat angles C4'-P-C4' energy: -75.140
flat angles P-C4'-P energy: -52.659
tors. eta vs tors. theta energy: -60.997
Dist. restrs. and SS energy: 2.284 (S_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: 397
Temperature: 1.350000
Total energy: -1035.227323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.227323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.839540 (E_RNA)
where:
Base-Base interactions energy: -689.806
where: short stacking energy: -284.454
Base-Backbone interact. energy: -0.655
local terms energy: -347.378492
where:
bonds (distance) C4'-P energy: -71.935
bonds (distance) P-C4' energy: -75.296
flat angles C4'-P-C4' energy: -74.943
flat angles P-C4'-P energy: -46.222
tors. eta vs tors. theta energy: -78.982
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: 1, replica: 10
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1768.335291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1768.335291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1768.771416 (E_RNA)
where:
Base-Base interactions energy: -1225.250
where: short stacking energy: -497.759
Base-Backbone interact. energy: -2.041
local terms energy: -541.479724
where:
bonds (distance) C4'-P energy: -104.552
bonds (distance) P-C4' energy: -79.573
flat angles C4'-P-C4' energy: -113.666
flat angles P-C4'-P energy: -84.851
tors. eta vs tors. theta energy: -158.838
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -1711.451903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.451903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1711.788395 (E_RNA)
where:
Base-Base interactions energy: -1167.418
where: short stacking energy: -517.704
Base-Backbone interact. energy: -1.021
local terms energy: -543.349536
where:
bonds (distance) C4'-P energy: -101.874
bonds (distance) P-C4' energy: -101.560
flat angles C4'-P-C4' energy: -108.701
flat angles P-C4'-P energy: -66.078
tors. eta vs tors. theta energy: -165.136
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -1598.403186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1598.403186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.139505 (E_RNA)
where:
Base-Base interactions energy: -1087.920
where: short stacking energy: -466.565
Base-Backbone interact. energy: -0.894
local terms energy: -510.325885
where:
bonds (distance) C4'-P energy: -97.282
bonds (distance) P-C4' energy: -87.691
flat angles C4'-P-C4' energy: -101.605
flat angles P-C4'-P energy: -76.254
tors. eta vs tors. theta energy: -147.494
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: 4, replica: 1
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -1549.472349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.472349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1551.020856 (E_RNA)
where:
Base-Base interactions energy: -1070.989
where: short stacking energy: -472.476
Base-Backbone interact. energy: -0.866
local terms energy: -479.166115
where:
bonds (distance) C4'-P energy: -84.553
bonds (distance) P-C4' energy: -77.416
flat angles C4'-P-C4' energy: -98.329
flat angles P-C4'-P energy: -70.520
tors. eta vs tors. theta energy: -148.347
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: 5, replica: 4
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -1319.526220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.526220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.641481 (E_RNA)
where:
Base-Base interactions energy: -865.534
where: short stacking energy: -382.511
Base-Backbone interact. energy: -0.424
local terms energy: -454.683497
where:
bonds (distance) C4'-P energy: -83.973
bonds (distance) P-C4' energy: -92.349
flat angles C4'-P-C4' energy: -107.140
flat angles P-C4'-P energy: -68.219
tors. eta vs tors. theta energy: -103.003
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -1329.007168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.007168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.423683 (E_RNA)
where:
Base-Base interactions energy: -878.038
where: short stacking energy: -385.175
Base-Backbone interact. energy: -1.025
local terms energy: -451.360454
where:
bonds (distance) C4'-P energy: -93.770
bonds (distance) P-C4' energy: -86.115
flat angles C4'-P-C4' energy: -103.027
flat angles P-C4'-P energy: -62.704
tors. eta vs tors. theta energy: -105.745
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: 2
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -1271.105721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.105721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.339830 (E_RNA)
where:
Base-Base interactions energy: -845.226
where: short stacking energy: -375.722
Base-Backbone interact. energy: -1.418
local terms energy: -425.695818
where:
bonds (distance) C4'-P energy: -73.426
bonds (distance) P-C4' energy: -81.391
flat angles C4'-P-C4' energy: -93.222
flat angles P-C4'-P energy: -67.329
tors. eta vs tors. theta energy: -110.329
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: 8, replica: 9
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -1145.210353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.210353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.617588 (E_RNA)
where:
Base-Base interactions energy: -768.047
where: short stacking energy: -341.987
Base-Backbone interact. energy: -1.278
local terms energy: -377.292100
where:
bonds (distance) C4'-P energy: -78.261
bonds (distance) P-C4' energy: -75.076
flat angles C4'-P-C4' energy: -89.960
flat angles P-C4'-P energy: -48.440
tors. eta vs tors. theta energy: -85.554
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: 9, replica: 5
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -1066.330399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.330399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.539052 (E_RNA)
where:
Base-Base interactions energy: -724.145
where: short stacking energy: -321.161
Base-Backbone interact. energy: -0.309
local terms energy: -343.085228
where:
bonds (distance) C4'-P energy: -75.756
bonds (distance) P-C4' energy: -66.913
flat angles C4'-P-C4' energy: -84.431
flat angles P-C4'-P energy: -50.863
tors. eta vs tors. theta energy: -65.123
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: 10, replica: 6
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -998.586976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.586976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.703632 (E_RNA)
where:
Base-Base interactions energy: -677.478
where: short stacking energy: -283.314
Base-Backbone interact. energy: -1.308
local terms energy: -321.917391
where:
bonds (distance) C4'-P energy: -76.218
bonds (distance) P-C4' energy: -72.400
flat angles C4'-P-C4' energy: -64.853
flat angles P-C4'-P energy: -49.945
tors. eta vs tors. theta energy: -58.501
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: 1, replica: 10
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -1757.137807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1757.137807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1757.746912 (E_RNA)
where:
Base-Base interactions energy: -1217.836
where: short stacking energy: -495.649
Base-Backbone interact. energy: -2.751
local terms energy: -537.160661
where:
bonds (distance) C4'-P energy: -97.705
bonds (distance) P-C4' energy: -103.496
flat angles C4'-P-C4' energy: -105.038
flat angles P-C4'-P energy: -69.469
tors. eta vs tors. theta energy: -161.453
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: 2, replica: 7
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -1708.456501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1708.456501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.997325 (E_RNA)
where:
Base-Base interactions energy: -1174.674
where: short stacking energy: -507.638
Base-Backbone interact. energy: -0.729
local terms energy: -533.594374
where:
bonds (distance) C4'-P energy: -97.115
bonds (distance) P-C4' energy: -82.135
flat angles C4'-P-C4' energy: -106.006
flat angles P-C4'-P energy: -89.030
tors. eta vs tors. theta energy: -159.309
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -1566.088264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1566.088264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1566.994077 (E_RNA)
where:
Base-Base interactions energy: -1055.158
where: short stacking energy: -445.693
Base-Backbone interact. energy: 0.652
local terms energy: -512.488297
where:
bonds (distance) C4'-P energy: -97.069
bonds (distance) P-C4' energy: -97.926
flat angles C4'-P-C4' energy: -107.198
flat angles P-C4'-P energy: -70.100
tors. eta vs tors. theta energy: -140.195
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: 4, replica: 1
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -1561.890489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.890489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1563.136193 (E_RNA)
where:
Base-Base interactions energy: -1063.073
where: short stacking energy: -459.700
Base-Backbone interact. energy: 1.073
local terms energy: -501.135959
where:
bonds (distance) C4'-P energy: -87.428
bonds (distance) P-C4' energy: -93.465
flat angles C4'-P-C4' energy: -106.921
flat angles P-C4'-P energy: -69.124
tors. eta vs tors. theta energy: -144.198
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: 399
Temperature: 1.100000
Total energy: -1347.151230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.151230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.094552 (E_RNA)
where:
Base-Base interactions energy: -900.451
where: short stacking energy: -403.197
Base-Backbone interact. energy: 2.372
local terms energy: -450.016413
where:
bonds (distance) C4'-P energy: -80.839
bonds (distance) P-C4' energy: -92.207
flat angles C4'-P-C4' energy: -97.665
flat angles P-C4'-P energy: -67.715
tors. eta vs tors. theta energy: -111.591
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: 6, replica: 8
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -1274.382664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.382664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.174736 (E_RNA)
where:
Base-Base interactions energy: -851.086
where: short stacking energy: -389.983
Base-Backbone interact. energy: -1.308
local terms energy: -422.780481
where:
bonds (distance) C4'-P energy: -88.754
bonds (distance) P-C4' energy: -90.314
flat angles C4'-P-C4' energy: -85.390
flat angles P-C4'-P energy: -55.447
tors. eta vs tors. theta energy: -102.875
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -1236.188050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.188050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.823877 (E_RNA)
where:
Base-Base interactions energy: -798.549
where: short stacking energy: -357.157
Base-Backbone interact. energy: 0.779
local terms energy: -441.053739
where:
bonds (distance) C4'-P energy: -93.897
bonds (distance) P-C4' energy: -92.269
flat angles C4'-P-C4' energy: -97.664
flat angles P-C4'-P energy: -58.012
tors. eta vs tors. theta energy: -99.212
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: 8, replica: 9
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -1135.281517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.281517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.095661 (E_RNA)
where:
Base-Base interactions energy: -731.985
where: short stacking energy: -343.311
Base-Backbone interact. energy: -2.281
local terms energy: -402.829641
where:
bonds (distance) C4'-P energy: -79.685
bonds (distance) P-C4' energy: -85.601
flat angles C4'-P-C4' energy: -86.591
flat angles P-C4'-P energy: -63.013
tors. eta vs tors. theta energy: -87.940
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -1057.676750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.676750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.584445 (E_RNA)
where:
Base-Base interactions energy: -715.150
where: short stacking energy: -296.793
Base-Backbone interact. energy: 7.856
local terms energy: -352.290702
where:
bonds (distance) C4'-P energy: -71.580
bonds (distance) P-C4' energy: -81.273
flat angles C4'-P-C4' energy: -77.111
flat angles P-C4'-P energy: -48.559
tors. eta vs tors. theta energy: -73.767
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: 6
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -1037.580306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.580306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.594021 (E_RNA)
where:
Base-Base interactions energy: -687.000
where: short stacking energy: -303.197
Base-Backbone interact. energy: -1.361
local terms energy: -352.232886
where:
bonds (distance) C4'-P energy: -69.361
bonds (distance) P-C4' energy: -77.533
flat angles C4'-P-C4' energy: -78.331
flat angles P-C4'-P energy: -54.051
tors. eta vs tors. theta energy: -72.958
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: 1, replica: 10
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -1775.269574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1775.269574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1776.700843 (E_RNA)
where:
Base-Base interactions energy: -1241.793
where: short stacking energy: -515.839
Base-Backbone interact. energy: -5.596
local terms energy: -529.312393
where:
bonds (distance) C4'-P energy: -93.148
bonds (distance) P-C4' energy: -96.764
flat angles C4'-P-C4' energy: -109.250
flat angles P-C4'-P energy: -71.104
tors. eta vs tors. theta energy: -159.046
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: 2, replica: 7
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -1743.747555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1743.747555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1745.135999 (E_RNA)
where:
Base-Base interactions energy: -1192.959
where: short stacking energy: -523.050
Base-Backbone interact. energy: -1.665
local terms energy: -550.511740
where:
bonds (distance) C4'-P energy: -88.440
bonds (distance) P-C4' energy: -99.891
flat angles C4'-P-C4' energy: -126.140
flat angles P-C4'-P energy: -75.501
tors. eta vs tors. theta energy: -160.540
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: 3, replica: 3
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -1549.002487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1549.002487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1550.338016 (E_RNA)
where:
Base-Base interactions energy: -1040.150
where: short stacking energy: -454.908
Base-Backbone interact. energy: -0.906
local terms energy: -509.282981
where:
bonds (distance) C4'-P energy: -92.783
bonds (distance) P-C4' energy: -96.829
flat angles C4'-P-C4' energy: -108.257
flat angles P-C4'-P energy: -73.145
tors. eta vs tors. theta energy: -138.270
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: 4, replica: 1
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -1572.556330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.556330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1574.255225 (E_RNA)
where:
Base-Base interactions energy: -1102.858
where: short stacking energy: -473.920
Base-Backbone interact. energy: -1.576
local terms energy: -469.821380
where:
bonds (distance) C4'-P energy: -71.875
bonds (distance) P-C4' energy: -83.516
flat angles C4'-P-C4' energy: -106.282
flat angles P-C4'-P energy: -66.972
tors. eta vs tors. theta energy: -141.176
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: 5, replica: 4
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -1363.042726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.042726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.651631 (E_RNA)
where:
Base-Base interactions energy: -931.046
where: short stacking energy: -407.005
Base-Backbone interact. energy: -1.660
local terms energy: -431.946349
where:
bonds (distance) C4'-P energy: -77.450
bonds (distance) P-C4' energy: -84.357
flat angles C4'-P-C4' energy: -90.817
flat angles P-C4'-P energy: -64.380
tors. eta vs tors. theta energy: -114.943
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: 6, replica: 8
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -1290.033395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.033395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.519678 (E_RNA)
where:
Base-Base interactions energy: -848.494
where: short stacking energy: -367.062
Base-Backbone interact. energy: -1.263
local terms energy: -440.763156
where:
bonds (distance) C4'-P energy: -87.740
bonds (distance) P-C4' energy: -98.869
flat angles C4'-P-C4' energy: -92.104
flat angles P-C4'-P energy: -61.477
tors. eta vs tors. theta energy: -100.575
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: 7, replica: 2
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -1235.790275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.790275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.933851 (E_RNA)
where:
Base-Base interactions energy: -827.795
where: short stacking energy: -342.981
Base-Backbone interact. energy: -1.193
local terms energy: -407.945335
where:
bonds (distance) C4'-P energy: -75.510
bonds (distance) P-C4' energy: -65.072
flat angles C4'-P-C4' energy: -100.922
flat angles P-C4'-P energy: -61.931
tors. eta vs tors. theta energy: -104.511
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: 8, replica: 9
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -1183.508144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.508144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.504161 (E_RNA)
where:
Base-Base interactions energy: -770.337
where: short stacking energy: -352.675
Base-Backbone interact. energy: -0.597
local terms energy: -413.570642
where:
bonds (distance) C4'-P energy: -83.266
bonds (distance) P-C4' energy: -78.387
flat angles C4'-P-C4' energy: -96.217
flat angles P-C4'-P energy: -63.434
tors. eta vs tors. theta energy: -92.266
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: 400
Temperature: 1.300000
Total energy: -1049.740953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.740953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.990010 (E_RNA)
where:
Base-Base interactions energy: -684.979
where: short stacking energy: -286.636
Base-Backbone interact. energy: -0.614
local terms energy: -365.396174
where:
bonds (distance) C4'-P energy: -78.585
bonds (distance) P-C4' energy: -83.375
flat angles C4'-P-C4' energy: -78.980
flat angles P-C4'-P energy: -60.518
tors. eta vs tors. theta energy: -63.938
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: 10, replica: 5
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -1018.962532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.962532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.638695 (E_RNA)
where:
Base-Base interactions energy: -674.555
where: short stacking energy: -288.301
Base-Backbone interact. energy: -2.529
local terms energy: -343.554892
where:
bonds (distance) C4'-P energy: -66.388
bonds (distance) P-C4' energy: -71.346
flat angles C4'-P-C4' energy: -75.603
flat angles P-C4'-P energy: -61.235
tors. eta vs tors. theta energy: -68.983
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: 1, replica: 10
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -1760.313988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1760.313988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.968227 (E_RNA)
where:
Base-Base interactions energy: -1228.667
where: short stacking energy: -504.841
Base-Backbone interact. energy: -0.236
local terms energy: -532.065123
where:
bonds (distance) C4'-P energy: -95.682
bonds (distance) P-C4' energy: -90.675
flat angles C4'-P-C4' energy: -112.215
flat angles P-C4'-P energy: -75.040
tors. eta vs tors. theta energy: -158.453
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: 7
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -1690.342009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.342009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1692.286463 (E_RNA)
where:
Base-Base interactions energy: -1157.556
where: short stacking energy: -505.393
Base-Backbone interact. energy: -0.689
local terms energy: -534.041529
where:
bonds (distance) C4'-P energy: -95.474
bonds (distance) P-C4' energy: -94.199
flat angles C4'-P-C4' energy: -114.324
flat angles P-C4'-P energy: -79.980
tors. eta vs tors. theta energy: -150.064
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: 3, replica: 3
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -1575.691015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.691015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.069575 (E_RNA)
where:
Base-Base interactions energy: -1072.240
where: short stacking energy: -466.754
Base-Backbone interact. energy: -0.808
local terms energy: -503.021256
where:
bonds (distance) C4'-P energy: -88.648
bonds (distance) P-C4' energy: -90.513
flat angles C4'-P-C4' energy: -107.166
flat angles P-C4'-P energy: -77.058
tors. eta vs tors. theta energy: -139.636
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: 4, replica: 1
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -1559.044804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.044804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.610488 (E_RNA)
where:
Base-Base interactions energy: -1089.497
where: short stacking energy: -467.683
Base-Backbone interact. energy: 0.463
local terms energy: -470.577087
where:
bonds (distance) C4'-P energy: -66.764
bonds (distance) P-C4' energy: -81.471
flat angles C4'-P-C4' energy: -103.320
flat angles P-C4'-P energy: -76.916
tors. eta vs tors. theta energy: -142.106
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: 5, replica: 4
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -1374.397290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.397290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.948154 (E_RNA)
where:
Base-Base interactions energy: -907.587
where: short stacking energy: -387.277
Base-Backbone interact. energy: 2.247
local terms energy: -469.608568
where:
bonds (distance) C4'-P energy: -89.985
bonds (distance) P-C4' energy: -106.201
flat angles C4'-P-C4' energy: -96.535
flat angles P-C4'-P energy: -64.252
tors. eta vs tors. theta energy: -112.636
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: 8
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -1269.617553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.617553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.255540 (E_RNA)
where:
Base-Base interactions energy: -834.082
where: short stacking energy: -377.397
Base-Backbone interact. energy: -1.868
local terms energy: -435.305497
where:
bonds (distance) C4'-P energy: -91.493
bonds (distance) P-C4' energy: -76.193
flat angles C4'-P-C4' energy: -90.254
flat angles P-C4'-P energy: -60.323
tors. eta vs tors. theta energy: -117.044
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: 7, replica: 2
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -1224.749694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.749694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.106592 (E_RNA)
where:
Base-Base interactions energy: -794.489
where: short stacking energy: -346.443
Base-Backbone interact. energy: 2.721
local terms energy: -435.338467
where:
bonds (distance) C4'-P energy: -92.115
bonds (distance) P-C4' energy: -92.839
flat angles C4'-P-C4' energy: -95.826
flat angles P-C4'-P energy: -51.115
tors. eta vs tors. theta energy: -103.443
Dist. restrs. and SS energy: 2.357 (S_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: 401
Temperature: 1.250000
Total energy: -1137.809756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.809756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.315953 (E_RNA)
where:
Base-Base interactions energy: -737.631
where: short stacking energy: -300.734
Base-Backbone interact. energy: -0.943
local terms energy: -399.741876
where:
bonds (distance) C4'-P energy: -78.812
bonds (distance) P-C4' energy: -86.674
flat angles C4'-P-C4' energy: -80.994
flat angles P-C4'-P energy: -68.306
tors. eta vs tors. theta energy: -84.957
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: 9, replica: 6
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -1035.963510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.963510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.799025 (E_RNA)
where:
Base-Base interactions energy: -682.181
where: short stacking energy: -289.618
Base-Backbone interact. energy: 3.351
local terms energy: -357.968941
where:
bonds (distance) C4'-P energy: -79.562
bonds (distance) P-C4' energy: -82.215
flat angles C4'-P-C4' energy: -84.208
flat angles P-C4'-P energy: -51.679
tors. eta vs tors. theta energy: -60.305
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: 10, replica: 5
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -1010.838549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.838549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.172028 (E_RNA)
where:
Base-Base interactions energy: -662.560
where: short stacking energy: -279.478
Base-Backbone interact. energy: 0.997
local terms energy: -350.608989
where:
bonds (distance) C4'-P energy: -77.854
bonds (distance) P-C4' energy: -72.985
flat angles C4'-P-C4' energy: -85.509
flat angles P-C4'-P energy: -47.919
tors. eta vs tors. theta energy: -66.342
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: 1, replica: 10
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -1754.518586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1754.518586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1756.058808 (E_RNA)
where:
Base-Base interactions energy: -1214.370
where: short stacking energy: -524.938
Base-Backbone interact. energy: -0.388
local terms energy: -541.300511
where:
bonds (distance) C4'-P energy: -96.034
bonds (distance) P-C4' energy: -98.102
flat angles C4'-P-C4' energy: -103.497
flat angles P-C4'-P energy: -75.348
tors. eta vs tors. theta energy: -168.319
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: 2, replica: 7
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -1712.173543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.173543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1713.913365 (E_RNA)
where:
Base-Base interactions energy: -1169.971
where: short stacking energy: -505.185
Base-Backbone interact. energy: -0.958
local terms energy: -542.983774
where:
bonds (distance) C4'-P energy: -91.033
bonds (distance) P-C4' energy: -96.695
flat angles C4'-P-C4' energy: -116.600
flat angles P-C4'-P energy: -81.117
tors. eta vs tors. theta energy: -157.539
Dist. restrs. and SS energy: 1.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -1553.956342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.956342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.218107 (E_RNA)
where:
Base-Base interactions energy: -1039.494
where: short stacking energy: -444.344
Base-Backbone interact. energy: -1.718
local terms energy: -513.005378
where:
bonds (distance) C4'-P energy: -99.188
bonds (distance) P-C4' energy: -84.249
flat angles C4'-P-C4' energy: -117.423
flat angles P-C4'-P energy: -75.918
tors. eta vs tors. theta energy: -136.227
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -1533.726108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1533.726108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.454358 (E_RNA)
where:
Base-Base interactions energy: -1040.800
where: short stacking energy: -437.786
Base-Backbone interact. energy: -0.780
local terms energy: -492.874267
where:
bonds (distance) C4'-P energy: -87.160
bonds (distance) P-C4' energy: -104.538
flat angles C4'-P-C4' energy: -105.886
flat angles P-C4'-P energy: -74.728
tors. eta vs tors. theta energy: -120.562
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: 4
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -1374.521163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.521163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1375.536425 (E_RNA)
where:
Base-Base interactions energy: -899.401
where: short stacking energy: -380.520
Base-Backbone interact. energy: -1.048
local terms energy: -475.087078
where:
bonds (distance) C4'-P energy: -90.031
bonds (distance) P-C4' energy: -104.440
flat angles C4'-P-C4' energy: -98.742
flat angles P-C4'-P energy: -65.625
tors. eta vs tors. theta energy: -116.249
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: 8
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -1270.810908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.810908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.525771 (E_RNA)
where:
Base-Base interactions energy: -840.588
where: short stacking energy: -375.518
Base-Backbone interact. energy: -0.549
local terms energy: -431.389338
where:
bonds (distance) C4'-P energy: -94.459
bonds (distance) P-C4' energy: -79.958
flat angles C4'-P-C4' energy: -93.765
flat angles P-C4'-P energy: -58.990
tors. eta vs tors. theta energy: -104.218
Dist. restrs. and SS energy: 1.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -1223.162543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.162543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.305606 (E_RNA)
where:
Base-Base interactions energy: -841.265
where: short stacking energy: -339.164
Base-Backbone interact. energy: -2.101
local terms energy: -380.939995
where:
bonds (distance) C4'-P energy: -66.374
bonds (distance) P-C4' energy: -101.705
flat angles C4'-P-C4' energy: -66.283
flat angles P-C4'-P energy: -54.483
tors. eta vs tors. theta energy: -92.095
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: 8, replica: 9
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -1139.001816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.001816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.879649 (E_RNA)
where:
Base-Base interactions energy: -728.333
where: short stacking energy: -314.485
Base-Backbone interact. energy: -1.802
local terms energy: -409.745344
where:
bonds (distance) C4'-P energy: -83.368
bonds (distance) P-C4' energy: -95.688
flat angles C4'-P-C4' energy: -100.118
flat angles P-C4'-P energy: -55.363
tors. eta vs tors. theta energy: -75.209
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: 9, replica: 5
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -1079.021692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.021692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.123854 (E_RNA)
where:
Base-Base interactions energy: -722.091
where: short stacking energy: -313.611
Base-Backbone interact. energy: 0.641
local terms energy: -358.673794
where:
bonds (distance) C4'-P energy: -83.763
bonds (distance) P-C4' energy: -71.867
flat angles C4'-P-C4' energy: -84.357
flat angles P-C4'-P energy: -46.520
tors. eta vs tors. theta energy: -72.166
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -1035.537832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.537832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.127154 (E_RNA)
where:
Base-Base interactions energy: -702.530
where: short stacking energy: -296.371
Base-Backbone interact. energy: 5.039
local terms energy: -339.635997
where:
bonds (distance) C4'-P energy: -59.695
bonds (distance) P-C4' energy: -71.120
flat angles C4'-P-C4' energy: -74.032
flat angles P-C4'-P energy: -62.331
tors. eta vs tors. theta energy: -72.457
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: 10
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -1758.474279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1758.474279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.003147 (E_RNA)
where:
Base-Base interactions energy: -1208.919
where: short stacking energy: -517.173
Base-Backbone interact. energy: -1.000
local terms energy: -550.083896
where:
bonds (distance) C4'-P energy: -97.848
bonds (distance) P-C4' energy: -93.295
flat angles C4'-P-C4' energy: -113.064
flat angles P-C4'-P energy: -79.580
tors. eta vs tors. theta energy: -166.296
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: 2, replica: 7
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -1726.420138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1726.420138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1727.355258 (E_RNA)
where:
Base-Base interactions energy: -1181.505
where: short stacking energy: -516.567
Base-Backbone interact. energy: -1.629
local terms energy: -544.221493
where:
bonds (distance) C4'-P energy: -93.801
bonds (distance) P-C4' energy: -101.743
flat angles C4'-P-C4' energy: -97.672
flat angles P-C4'-P energy: -81.648
tors. eta vs tors. theta energy: -169.357
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -1561.017593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.017593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1561.928175 (E_RNA)
where:
Base-Base interactions energy: -1075.050
where: short stacking energy: -468.695
Base-Backbone interact. energy: -1.134
local terms energy: -485.744000
where:
bonds (distance) C4'-P energy: -92.116
bonds (distance) P-C4' energy: -85.499
flat angles C4'-P-C4' energy: -102.274
flat angles P-C4'-P energy: -73.599
tors. eta vs tors. theta energy: -132.255
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: 1
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -1540.913734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1540.913734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1542.224916 (E_RNA)
where:
Base-Base interactions energy: -1063.224
where: short stacking energy: -428.556
Base-Backbone interact. energy: 0.097
local terms energy: -479.097723
where:
bonds (distance) C4'-P energy: -80.391
bonds (distance) P-C4' energy: -96.149
flat angles C4'-P-C4' energy: -113.880
flat angles P-C4'-P energy: -64.143
tors. eta vs tors. theta energy: -124.534
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: 403
Temperature: 1.100000
Total energy: -1386.330573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.330573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.423217 (E_RNA)
where:
Base-Base interactions energy: -925.858
where: short stacking energy: -379.792
Base-Backbone interact. energy: 0.262
local terms energy: -461.826636
where:
bonds (distance) C4'-P energy: -80.133
bonds (distance) P-C4' energy: -96.320
flat angles C4'-P-C4' energy: -97.680
flat angles P-C4'-P energy: -75.744
tors. eta vs tors. theta energy: -111.949
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: 403
Temperature: 1.150000
Total energy: -1247.953662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.953662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.843657 (E_RNA)
where:
Base-Base interactions energy: -819.653
where: short stacking energy: -345.746
Base-Backbone interact. energy: -1.584
local terms energy: -428.607418
where:
bonds (distance) C4'-P energy: -87.874
bonds (distance) P-C4' energy: -89.830
flat angles C4'-P-C4' energy: -95.181
flat angles P-C4'-P energy: -56.653
tors. eta vs tors. theta energy: -99.070
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: 7, replica: 8
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -1235.172658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.172658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.253472 (E_RNA)
where:
Base-Base interactions energy: -813.671
where: short stacking energy: -368.017
Base-Backbone interact. energy: -1.319
local terms energy: -421.263311
where:
bonds (distance) C4'-P energy: -79.884
bonds (distance) P-C4' energy: -99.500
flat angles C4'-P-C4' energy: -92.535
flat angles P-C4'-P energy: -58.851
tors. eta vs tors. theta energy: -90.492
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: 8, replica: 9
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -1143.864650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.864650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.432075 (E_RNA)
where:
Base-Base interactions energy: -752.213
where: short stacking energy: -332.178
Base-Backbone interact. energy: -1.325
local terms energy: -391.894366
where:
bonds (distance) C4'-P energy: -91.393
bonds (distance) P-C4' energy: -82.250
flat angles C4'-P-C4' energy: -80.449
flat angles P-C4'-P energy: -49.471
tors. eta vs tors. theta energy: -88.332
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: 9, replica: 5
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -1057.536017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.536017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.839116 (E_RNA)
where:
Base-Base interactions energy: -687.829
where: short stacking energy: -300.014
Base-Backbone interact. energy: -1.152
local terms energy: -370.857648
where:
bonds (distance) C4'-P energy: -81.908
bonds (distance) P-C4' energy: -87.500
flat angles C4'-P-C4' energy: -79.701
flat angles P-C4'-P energy: -50.920
tors. eta vs tors. theta energy: -70.829
Dist. restrs. and SS energy: 2.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -1016.587925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.587925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.322671 (E_RNA)
where:
Base-Base interactions energy: -689.862
where: short stacking energy: -293.271
Base-Backbone interact. energy: 3.532
local terms energy: -330.992307
where:
bonds (distance) C4'-P energy: -68.533
bonds (distance) P-C4' energy: -76.718
flat angles C4'-P-C4' energy: -85.936
flat angles P-C4'-P energy: -34.473
tors. eta vs tors. theta energy: -65.333
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: 1, replica: 10
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1781.535468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1781.535468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1782.468357 (E_RNA)
where:
Base-Base interactions energy: -1233.912
where: short stacking energy: -518.253
Base-Backbone interact. energy: -1.433
local terms energy: -547.124183
where:
bonds (distance) C4'-P energy: -96.528
bonds (distance) P-C4' energy: -95.790
flat angles C4'-P-C4' energy: -110.755
flat angles P-C4'-P energy: -83.672
tors. eta vs tors. theta energy: -160.378
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: 2, replica: 7
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -1683.845659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1683.845659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.590506 (E_RNA)
where:
Base-Base interactions energy: -1141.281
where: short stacking energy: -482.135
Base-Backbone interact. energy: -0.212
local terms energy: -543.097195
where:
bonds (distance) C4'-P energy: -88.303
bonds (distance) P-C4' energy: -100.051
flat angles C4'-P-C4' energy: -105.818
flat angles P-C4'-P energy: -86.159
tors. eta vs tors. theta energy: -162.766
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: 1
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -1626.592117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1626.592117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1628.709343 (E_RNA)
where:
Base-Base interactions energy: -1113.142
where: short stacking energy: -486.426
Base-Backbone interact. energy: 0.101
local terms energy: -515.668283
where:
bonds (distance) C4'-P energy: -82.412
bonds (distance) P-C4' energy: -100.354
flat angles C4'-P-C4' energy: -117.436
flat angles P-C4'-P energy: -76.599
tors. eta vs tors. theta energy: -138.869
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: 3
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -1546.887014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1546.887014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1548.975829 (E_RNA)
where:
Base-Base interactions energy: -1040.822
where: short stacking energy: -451.646
Base-Backbone interact. energy: -1.874
local terms energy: -506.280479
where:
bonds (distance) C4'-P energy: -83.914
bonds (distance) P-C4' energy: -105.636
flat angles C4'-P-C4' energy: -97.050
flat angles P-C4'-P energy: -76.113
tors. eta vs tors. theta energy: -143.567
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: 5, replica: 4
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -1379.848975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1379.848975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1380.773556 (E_RNA)
where:
Base-Base interactions energy: -930.100
where: short stacking energy: -397.405
Base-Backbone interact. energy: 0.901
local terms energy: -451.574379
where:
bonds (distance) C4'-P energy: -91.004
bonds (distance) P-C4' energy: -91.901
flat angles C4'-P-C4' energy: -107.049
flat angles P-C4'-P energy: -67.181
tors. eta vs tors. theta energy: -94.439
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: 6, replica: 2
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -1280.735431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.735431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.681912 (E_RNA)
where:
Base-Base interactions energy: -830.345
where: short stacking energy: -358.767
Base-Backbone interact. energy: -1.841
local terms energy: -449.496201
where:
bonds (distance) C4'-P energy: -88.110
bonds (distance) P-C4' energy: -90.731
flat angles C4'-P-C4' energy: -91.206
flat angles P-C4'-P energy: -75.964
tors. eta vs tors. theta energy: -103.485
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: 8
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -1218.483046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.483046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.563199 (E_RNA)
where:
Base-Base interactions energy: -799.542
where: short stacking energy: -366.798
Base-Backbone interact. energy: -0.818
local terms energy: -420.203725
where:
bonds (distance) C4'-P energy: -88.564
bonds (distance) P-C4' energy: -81.876
flat angles C4'-P-C4' energy: -93.468
flat angles P-C4'-P energy: -53.821
tors. eta vs tors. theta energy: -102.474
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: 8, replica: 9
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -1207.182598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.182598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.819536 (E_RNA)
where:
Base-Base interactions energy: -801.957
where: short stacking energy: -351.841
Base-Backbone interact. energy: -2.129
local terms energy: -403.733242
where:
bonds (distance) C4'-P energy: -89.629
bonds (distance) P-C4' energy: -87.885
flat angles C4'-P-C4' energy: -81.860
flat angles P-C4'-P energy: -47.784
tors. eta vs tors. theta energy: -96.576
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -1136.668121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.668121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.349592 (E_RNA)
where:
Base-Base interactions energy: -760.080
where: short stacking energy: -306.268
Base-Backbone interact. energy: -0.024
local terms energy: -379.245424
where:
bonds (distance) C4'-P energy: -74.607
bonds (distance) P-C4' energy: -81.176
flat angles C4'-P-C4' energy: -87.679
flat angles P-C4'-P energy: -57.306
tors. eta vs tors. theta energy: -78.477
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: 10, replica: 6
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -995.123474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.123474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.718068 (E_RNA)
where:
Base-Base interactions energy: -633.857
where: short stacking energy: -263.116
Base-Backbone interact. energy: 0.460
local terms energy: -363.320387
where:
bonds (distance) C4'-P energy: -67.237
bonds (distance) P-C4' energy: -84.461
flat angles C4'-P-C4' energy: -81.740
flat angles P-C4'-P energy: -64.643
tors. eta vs tors. theta energy: -65.240
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1764.079369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1764.079369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1765.151069 (E_RNA)
where:
Base-Base interactions energy: -1208.010
where: short stacking energy: -513.076
Base-Backbone interact. energy: -2.983
local terms energy: -554.157732
where:
bonds (distance) C4'-P energy: -98.203
bonds (distance) P-C4' energy: -99.480
flat angles C4'-P-C4' energy: -115.248
flat angles P-C4'-P energy: -85.012
tors. eta vs tors. theta energy: -156.214
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: 2, replica: 7
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -1693.070077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.070077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1694.008811 (E_RNA)
where:
Base-Base interactions energy: -1147.311
where: short stacking energy: -518.564
Base-Backbone interact. energy: -1.041
local terms energy: -545.657514
where:
bonds (distance) C4'-P energy: -90.779
bonds (distance) P-C4' energy: -98.529
flat angles C4'-P-C4' energy: -120.974
flat angles P-C4'-P energy: -65.337
tors. eta vs tors. theta energy: -170.039
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: 1
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -1640.217767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1640.217767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1641.595419 (E_RNA)
where:
Base-Base interactions energy: -1119.587
where: short stacking energy: -461.534
Base-Backbone interact. energy: 2.530
local terms energy: -524.538706
where:
bonds (distance) C4'-P energy: -81.146
bonds (distance) P-C4' energy: -104.019
flat angles C4'-P-C4' energy: -110.866
flat angles P-C4'-P energy: -81.542
tors. eta vs tors. theta energy: -146.967
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: 4, replica: 3
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -1522.957233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1522.957233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.256426 (E_RNA)
where:
Base-Base interactions energy: -1025.815
where: short stacking energy: -455.559
Base-Backbone interact. energy: -3.377
local terms energy: -495.064426
where:
bonds (distance) C4'-P energy: -102.921
bonds (distance) P-C4' energy: -83.491
flat angles C4'-P-C4' energy: -97.786
flat angles P-C4'-P energy: -75.458
tors. eta vs tors. theta energy: -135.408
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: 4
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -1374.526055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.526055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.439285 (E_RNA)
where:
Base-Base interactions energy: -912.999
where: short stacking energy: -398.218
Base-Backbone interact. energy: -2.182
local terms energy: -461.257986
where:
bonds (distance) C4'-P energy: -77.904
bonds (distance) P-C4' energy: -87.001
flat angles C4'-P-C4' energy: -100.385
flat angles P-C4'-P energy: -75.177
tors. eta vs tors. theta energy: -120.790
Dist. restrs. and SS energy: 1.913 (S_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: 405
Temperature: 1.150000
Total energy: -1302.611306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.611306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.640930 (E_RNA)
where:
Base-Base interactions energy: -860.272
where: short stacking energy: -366.762
Base-Backbone interact. energy: -0.429
local terms energy: -442.939549
where:
bonds (distance) C4'-P energy: -94.182
bonds (distance) P-C4' energy: -79.464
flat angles C4'-P-C4' energy: -101.237
flat angles P-C4'-P energy: -64.917
tors. eta vs tors. theta energy: -103.139
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: 7, replica: 8
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -1235.808804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.808804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.272582 (E_RNA)
where:
Base-Base interactions energy: -807.351
where: short stacking energy: -357.382
Base-Backbone interact. energy: -1.114
local terms energy: -428.807982
where:
bonds (distance) C4'-P energy: -91.544
bonds (distance) P-C4' energy: -88.020
flat angles C4'-P-C4' energy: -90.806
flat angles P-C4'-P energy: -56.933
tors. eta vs tors. theta energy: -101.504
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: 8, replica: 9
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -1147.872207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.872207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.697978 (E_RNA)
where:
Base-Base interactions energy: -739.949
where: short stacking energy: -327.909
Base-Backbone interact. energy: -1.086
local terms energy: -408.662977
where:
bonds (distance) C4'-P energy: -80.608
bonds (distance) P-C4' energy: -91.472
flat angles C4'-P-C4' energy: -77.331
flat angles P-C4'-P energy: -67.274
tors. eta vs tors. theta energy: -91.978
Dist. restrs. and SS energy: 1.826 (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: 5
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -1112.583474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.583474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.135153 (E_RNA)
where:
Base-Base interactions energy: -735.673
where: short stacking energy: -308.189
Base-Backbone interact. energy: 3.490
local terms energy: -381.953107
where:
bonds (distance) C4'-P energy: -80.678
bonds (distance) P-C4' energy: -85.684
flat angles C4'-P-C4' energy: -91.184
flat angles P-C4'-P energy: -46.037
tors. eta vs tors. theta energy: -78.371
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: 10, replica: 6
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -1029.926597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.926597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.794184 (E_RNA)
where:
Base-Base interactions energy: -701.546
where: short stacking energy: -289.870
Base-Backbone interact. energy: 1.270
local terms energy: -330.518342
where:
bonds (distance) C4'-P energy: -64.636
bonds (distance) P-C4' energy: -67.438
flat angles C4'-P-C4' energy: -77.499
flat angles P-C4'-P energy: -54.329
tors. eta vs tors. theta energy: -66.616
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: 1, replica: 10
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -1767.224728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1767.224728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1769.255083 (E_RNA)
where:
Base-Base interactions energy: -1230.131
where: short stacking energy: -508.589
Base-Backbone interact. energy: 2.003
local terms energy: -541.127006
where:
bonds (distance) C4'-P energy: -102.217
bonds (distance) P-C4' energy: -100.931
flat angles C4'-P-C4' energy: -112.056
flat angles P-C4'-P energy: -64.563
tors. eta vs tors. theta energy: -161.361
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -1688.017387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.017387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.655906 (E_RNA)
where:
Base-Base interactions energy: -1146.641
where: short stacking energy: -508.611
Base-Backbone interact. energy: -1.053
local terms energy: -540.962495
where:
bonds (distance) C4'-P energy: -95.900
bonds (distance) P-C4' energy: -97.711
flat angles C4'-P-C4' energy: -111.823
flat angles P-C4'-P energy: -71.669
tors. eta vs tors. theta energy: -163.860
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: 1
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -1614.792315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1614.792315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1615.632178 (E_RNA)
where:
Base-Base interactions energy: -1127.834
where: short stacking energy: -477.482
Base-Backbone interact. energy: -0.559
local terms energy: -487.239268
where:
bonds (distance) C4'-P energy: -81.044
bonds (distance) P-C4' energy: -92.369
flat angles C4'-P-C4' energy: -104.864
flat angles P-C4'-P energy: -61.745
tors. eta vs tors. theta energy: -147.218
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -1509.946960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1509.946960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.171575 (E_RNA)
where:
Base-Base interactions energy: -1033.209
where: short stacking energy: -458.206
Base-Backbone interact. energy: -1.539
local terms energy: -476.423286
where:
bonds (distance) C4'-P energy: -95.165
bonds (distance) P-C4' energy: -85.663
flat angles C4'-P-C4' energy: -97.202
flat angles P-C4'-P energy: -64.122
tors. eta vs tors. theta energy: -134.271
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: 5, replica: 2
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -1399.463341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.463341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.520227 (E_RNA)
where:
Base-Base interactions energy: -937.468
where: short stacking energy: -398.053
Base-Backbone interact. energy: 1.046
local terms energy: -464.098006
where:
bonds (distance) C4'-P energy: -86.835
bonds (distance) P-C4' energy: -89.505
flat angles C4'-P-C4' energy: -98.445
flat angles P-C4'-P energy: -72.672
tors. eta vs tors. theta energy: -116.642
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: 4
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -1374.103593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1374.103593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1374.905641 (E_RNA)
where:
Base-Base interactions energy: -917.892
where: short stacking energy: -394.204
Base-Backbone interact. energy: -1.103
local terms energy: -455.910745
where:
bonds (distance) C4'-P energy: -78.470
bonds (distance) P-C4' energy: -98.854
flat angles C4'-P-C4' energy: -97.159
flat angles P-C4'-P energy: -59.271
tors. eta vs tors. theta energy: -122.156
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -1230.810241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.810241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.010820 (E_RNA)
where:
Base-Base interactions energy: -830.877
where: short stacking energy: -364.802
Base-Backbone interact. energy: -1.115
local terms energy: -401.018816
where:
bonds (distance) C4'-P energy: -62.016
bonds (distance) P-C4' energy: -79.523
flat angles C4'-P-C4' energy: -78.076
flat angles P-C4'-P energy: -71.714
tors. eta vs tors. theta energy: -109.691
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: 8, replica: 9
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -1153.375168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.375168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.243957 (E_RNA)
where:
Base-Base interactions energy: -764.067
where: short stacking energy: -338.696
Base-Backbone interact. energy: -0.141
local terms energy: -390.035988
where:
bonds (distance) C4'-P energy: -75.244
bonds (distance) P-C4' energy: -84.211
flat angles C4'-P-C4' energy: -83.168
flat angles P-C4'-P energy: -57.380
tors. eta vs tors. theta energy: -90.033
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: 9, replica: 5
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -1135.520673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.520673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.530974 (E_RNA)
where:
Base-Base interactions energy: -733.552
where: short stacking energy: -297.258
Base-Backbone interact. energy: 0.666
local terms energy: -403.645554
where:
bonds (distance) C4'-P energy: -92.096
bonds (distance) P-C4' energy: -90.955
flat angles C4'-P-C4' energy: -90.446
flat angles P-C4'-P energy: -60.706
tors. eta vs tors. theta energy: -69.442
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: 6
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -1015.821589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.821589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.333910 (E_RNA)
where:
Base-Base interactions energy: -665.342
where: short stacking energy: -304.298
Base-Backbone interact. energy: -0.929
local terms energy: -351.062944
where:
bonds (distance) C4'-P energy: -80.737
bonds (distance) P-C4' energy: -69.724
flat angles C4'-P-C4' energy: -76.357
flat angles P-C4'-P energy: -50.111
tors. eta vs tors. theta energy: -74.135
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: 1, replica: 10
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -1752.969515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1752.969515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1753.634286 (E_RNA)
where:
Base-Base interactions energy: -1206.557
where: short stacking energy: -514.127
Base-Backbone interact. energy: -0.570
local terms energy: -546.507324
where:
bonds (distance) C4'-P energy: -101.009
bonds (distance) P-C4' energy: -101.536
flat angles C4'-P-C4' energy: -117.265
flat angles P-C4'-P energy: -71.367
tors. eta vs tors. theta energy: -155.330
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: 7
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -1639.534038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.534038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.922683 (E_RNA)
where:
Base-Base interactions energy: -1140.641
where: short stacking energy: -492.748
Base-Backbone interact. energy: -1.184
local terms energy: -499.097550
where:
bonds (distance) C4'-P energy: -88.519
bonds (distance) P-C4' energy: -77.085
flat angles C4'-P-C4' energy: -103.017
flat angles P-C4'-P energy: -79.989
tors. eta vs tors. theta energy: -150.487
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: 1
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -1639.474284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.474284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1641.072624 (E_RNA)
where:
Base-Base interactions energy: -1122.923
where: short stacking energy: -472.523
Base-Backbone interact. energy: 1.496
local terms energy: -519.646026
where:
bonds (distance) C4'-P energy: -88.968
bonds (distance) P-C4' energy: -98.874
flat angles C4'-P-C4' energy: -108.441
flat angles P-C4'-P energy: -68.375
tors. eta vs tors. theta energy: -154.988
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: 4, replica: 3
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -1510.906495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1510.906495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1511.900056 (E_RNA)
where:
Base-Base interactions energy: -1007.250
where: short stacking energy: -434.937
Base-Backbone interact. energy: -1.143
local terms energy: -503.506231
where:
bonds (distance) C4'-P energy: -87.443
bonds (distance) P-C4' energy: -100.524
flat angles C4'-P-C4' energy: -102.691
flat angles P-C4'-P energy: -75.772
tors. eta vs tors. theta energy: -137.075
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: 5, replica: 2
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -1373.876548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1373.876548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.423365 (E_RNA)
where:
Base-Base interactions energy: -938.652
where: short stacking energy: -394.153
Base-Backbone interact. energy: -3.714
local terms energy: -434.058150
where:
bonds (distance) C4'-P energy: -91.116
bonds (distance) P-C4' energy: -85.652
flat angles C4'-P-C4' energy: -86.524
flat angles P-C4'-P energy: -58.035
tors. eta vs tors. theta energy: -112.731
Dist. restrs. and SS energy: 2.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -1335.401604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.401604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.886074 (E_RNA)
where:
Base-Base interactions energy: -894.039
where: short stacking energy: -372.936
Base-Backbone interact. energy: -1.395
local terms energy: -440.452095
where:
bonds (distance) C4'-P energy: -94.377
bonds (distance) P-C4' energy: -76.930
flat angles C4'-P-C4' energy: -95.173
flat angles P-C4'-P energy: -52.083
tors. eta vs tors. theta energy: -121.889
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -1193.594164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.594164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.653648 (E_RNA)
where:
Base-Base interactions energy: -774.397
where: short stacking energy: -351.004
Base-Backbone interact. energy: -0.701
local terms energy: -420.555165
where:
bonds (distance) C4'-P energy: -72.419
bonds (distance) P-C4' energy: -82.749
flat angles C4'-P-C4' energy: -96.997
flat angles P-C4'-P energy: -66.932
tors. eta vs tors. theta energy: -101.458
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: 8, replica: 9
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -1147.641424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.641424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.471380 (E_RNA)
where:
Base-Base interactions energy: -773.608
where: short stacking energy: -333.391
Base-Backbone interact. energy: 0.541
local terms energy: -375.404661
where:
bonds (distance) C4'-P energy: -72.583
bonds (distance) P-C4' energy: -78.262
flat angles C4'-P-C4' energy: -76.312
flat angles P-C4'-P energy: -57.115
tors. eta vs tors. theta energy: -91.133
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: 9, replica: 5
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -1085.305002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.305002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.214675 (E_RNA)
where:
Base-Base interactions energy: -712.688
where: short stacking energy: -294.176
Base-Backbone interact. energy: -1.476
local terms energy: -373.051316
where:
bonds (distance) C4'-P energy: -76.484
bonds (distance) P-C4' energy: -70.396
flat angles C4'-P-C4' energy: -82.641
flat angles P-C4'-P energy: -63.884
tors. eta vs tors. theta energy: -79.647
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -1040.287718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.287718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.777216 (E_RNA)
where:
Base-Base interactions energy: -667.461
where: short stacking energy: -287.262
Base-Backbone interact. energy: 1.102
local terms energy: -375.417841
where:
bonds (distance) C4'-P energy: -66.966
bonds (distance) P-C4' energy: -75.953
flat angles C4'-P-C4' energy: -80.725
flat angles P-C4'-P energy: -62.406
tors. eta vs tors. theta energy: -89.369
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: 1, replica: 10
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1743.075403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1743.075403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1743.784054 (E_RNA)
where:
Base-Base interactions energy: -1205.705
where: short stacking energy: -507.617
Base-Backbone interact. energy: -0.980
local terms energy: -537.098957
where:
bonds (distance) C4'-P energy: -92.516
bonds (distance) P-C4' energy: -100.522
flat angles C4'-P-C4' energy: -110.515
flat angles P-C4'-P energy: -79.360
tors. eta vs tors. theta energy: -154.186
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -1668.457672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.457672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.586643 (E_RNA)
where:
Base-Base interactions energy: -1137.849
where: short stacking energy: -495.166
Base-Backbone interact. energy: 1.115
local terms energy: -532.852177
where:
bonds (distance) C4'-P energy: -93.282
bonds (distance) P-C4' energy: -98.035
flat angles C4'-P-C4' energy: -101.029
flat angles P-C4'-P energy: -78.888
tors. eta vs tors. theta energy: -161.617
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: 1
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -1638.471484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1638.471484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1639.588355 (E_RNA)
where:
Base-Base interactions energy: -1130.257
where: short stacking energy: -482.644
Base-Backbone interact. energy: 0.994
local terms energy: -510.325437
where:
bonds (distance) C4'-P energy: -85.306
bonds (distance) P-C4' energy: -87.247
flat angles C4'-P-C4' energy: -109.461
flat angles P-C4'-P energy: -78.504
tors. eta vs tors. theta energy: -149.807
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: 4, replica: 3
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -1532.925515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.925515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1534.051699 (E_RNA)
where:
Base-Base interactions energy: -1012.067
where: short stacking energy: -432.255
Base-Backbone interact. energy: -1.012
local terms energy: -520.972809
where:
bonds (distance) C4'-P energy: -108.019
bonds (distance) P-C4' energy: -96.330
flat angles C4'-P-C4' energy: -105.695
flat angles P-C4'-P energy: -73.106
tors. eta vs tors. theta energy: -137.823
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -1351.008322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.008322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.774274 (E_RNA)
where:
Base-Base interactions energy: -927.947
where: short stacking energy: -372.900
Base-Backbone interact. energy: -2.893
local terms energy: -421.934054
where:
bonds (distance) C4'-P energy: -79.438
bonds (distance) P-C4' energy: -79.320
flat angles C4'-P-C4' energy: -91.344
flat angles P-C4'-P energy: -56.676
tors. eta vs tors. theta energy: -115.156
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: 6, replica: 4
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -1322.247944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.247944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.310710 (E_RNA)
where:
Base-Base interactions energy: -875.534
where: short stacking energy: -388.505
Base-Backbone interact. energy: -0.708
local terms energy: -447.068630
where:
bonds (distance) C4'-P energy: -86.420
bonds (distance) P-C4' energy: -90.568
flat angles C4'-P-C4' energy: -93.055
flat angles P-C4'-P energy: -64.302
tors. eta vs tors. theta energy: -112.723
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: 7, replica: 8
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -1211.364847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.364847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.693422 (E_RNA)
where:
Base-Base interactions energy: -815.265
where: short stacking energy: -341.039
Base-Backbone interact. energy: -2.366
local terms energy: -395.062433
where:
bonds (distance) C4'-P energy: -59.174
bonds (distance) P-C4' energy: -84.795
flat angles C4'-P-C4' energy: -102.944
flat angles P-C4'-P energy: -62.357
tors. eta vs tors. theta energy: -85.791
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -1112.364168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.364168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.132357 (E_RNA)
where:
Base-Base interactions energy: -751.399
where: short stacking energy: -341.137
Base-Backbone interact. energy: 1.634
local terms energy: -363.367855
where:
bonds (distance) C4'-P energy: -68.433
bonds (distance) P-C4' energy: -76.203
flat angles C4'-P-C4' energy: -90.470
flat angles P-C4'-P energy: -42.353
tors. eta vs tors. theta energy: -85.909
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: 9, replica: 6
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -1065.677400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.677400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.848415 (E_RNA)
where:
Base-Base interactions energy: -717.668
where: short stacking energy: -320.521
Base-Backbone interact. energy: 0.752
local terms energy: -349.932457
where:
bonds (distance) C4'-P energy: -57.036
bonds (distance) P-C4' energy: -71.696
flat angles C4'-P-C4' energy: -94.209
flat angles P-C4'-P energy: -46.403
tors. eta vs tors. theta energy: -80.588
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: 5
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -1045.534037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.534037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.696324 (E_RNA)
where:
Base-Base interactions energy: -721.698
where: short stacking energy: -312.433
Base-Backbone interact. energy: 2.104
local terms energy: -329.102595
where:
bonds (distance) C4'-P energy: -62.546
bonds (distance) P-C4' energy: -62.699
flat angles C4'-P-C4' energy: -70.671
flat angles P-C4'-P energy: -60.575
tors. eta vs tors. theta energy: -72.612
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: 1, replica: 10
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1756.369836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1756.369836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1757.086561 (E_RNA)
where:
Base-Base interactions energy: -1215.851
where: short stacking energy: -516.790
Base-Backbone interact. energy: -3.687
local terms energy: -537.547675
where:
bonds (distance) C4'-P energy: -96.773
bonds (distance) P-C4' energy: -98.074
flat angles C4'-P-C4' energy: -112.469
flat angles P-C4'-P energy: -71.059
tors. eta vs tors. theta energy: -159.173
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: 2, replica: 7
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -1688.038949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.038949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.044848 (E_RNA)
where:
Base-Base interactions energy: -1165.379
where: short stacking energy: -509.524
Base-Backbone interact. energy: -0.674
local terms energy: -522.992058
where:
bonds (distance) C4'-P energy: -96.313
bonds (distance) P-C4' energy: -88.789
flat angles C4'-P-C4' energy: -106.969
flat angles P-C4'-P energy: -69.681
tors. eta vs tors. theta energy: -161.242
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: 3, replica: 1
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -1655.373556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.373556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1656.381746 (E_RNA)
where:
Base-Base interactions energy: -1120.907
where: short stacking energy: -503.575
Base-Backbone interact. energy: -0.571
local terms energy: -534.903760
where:
bonds (distance) C4'-P energy: -82.504
bonds (distance) P-C4' energy: -96.803
flat angles C4'-P-C4' energy: -112.479
flat angles P-C4'-P energy: -81.705
tors. eta vs tors. theta energy: -161.412
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: 3
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -1568.104798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.104798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.721957 (E_RNA)
where:
Base-Base interactions energy: -1060.585
where: short stacking energy: -448.485
Base-Backbone interact. energy: 0.042
local terms energy: -509.178609
where:
bonds (distance) C4'-P energy: -94.945
bonds (distance) P-C4' energy: -89.224
flat angles C4'-P-C4' energy: -108.041
flat angles P-C4'-P energy: -73.070
tors. eta vs tors. theta energy: -143.899
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: 2
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -1348.914523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.914523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.572681 (E_RNA)
where:
Base-Base interactions energy: -899.744
where: short stacking energy: -403.574
Base-Backbone interact. energy: -0.911
local terms energy: -449.917768
where:
bonds (distance) C4'-P energy: -91.408
bonds (distance) P-C4' energy: -88.725
flat angles C4'-P-C4' energy: -98.992
flat angles P-C4'-P energy: -61.888
tors. eta vs tors. theta energy: -108.906
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: 6, replica: 4
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -1314.315567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.315567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.056703 (E_RNA)
where:
Base-Base interactions energy: -873.804
where: short stacking energy: -396.918
Base-Backbone interact. energy: -2.569
local terms energy: -439.684268
where:
bonds (distance) C4'-P energy: -84.370
bonds (distance) P-C4' energy: -97.017
flat angles C4'-P-C4' energy: -97.092
flat angles P-C4'-P energy: -55.380
tors. eta vs tors. theta energy: -105.825
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: 7, replica: 8
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -1226.908968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.908968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.334372 (E_RNA)
where:
Base-Base interactions energy: -834.600
where: short stacking energy: -344.498
Base-Backbone interact. energy: 5.037
local terms energy: -398.771589
where:
bonds (distance) C4'-P energy: -80.825
bonds (distance) P-C4' energy: -94.743
flat angles C4'-P-C4' energy: -87.047
flat angles P-C4'-P energy: -44.445
tors. eta vs tors. theta energy: -91.711
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: 8, replica: 6
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -1098.325191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.325191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.718780 (E_RNA)
where:
Base-Base interactions energy: -710.249
where: short stacking energy: -303.157
Base-Backbone interact. energy: -2.499
local terms energy: -386.970329
where:
bonds (distance) C4'-P energy: -77.231
bonds (distance) P-C4' energy: -92.557
flat angles C4'-P-C4' energy: -91.901
flat angles P-C4'-P energy: -43.117
tors. eta vs tors. theta energy: -82.163
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: 9, replica: 9
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -1107.878328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.878328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.170043 (E_RNA)
where:
Base-Base interactions energy: -744.373
where: short stacking energy: -332.771
Base-Backbone interact. energy: 1.392
local terms energy: -366.188962
where:
bonds (distance) C4'-P energy: -80.474
bonds (distance) P-C4' energy: -75.308
flat angles C4'-P-C4' energy: -78.182
flat angles P-C4'-P energy: -48.415
tors. eta vs tors. theta energy: -83.809
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: 10, replica: 5
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -1017.354457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.354457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.340477 (E_RNA)
where:
Base-Base interactions energy: -680.573
where: short stacking energy: -279.791
Base-Backbone interact. energy: 1.111
local terms energy: -340.877654
where:
bonds (distance) C4'-P energy: -77.130
bonds (distance) P-C4' energy: -85.377
flat angles C4'-P-C4' energy: -77.374
flat angles P-C4'-P energy: -43.867
tors. eta vs tors. theta energy: -57.129
Dist. restrs. and SS energy: 2.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -1775.921371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1775.921371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1776.429983 (E_RNA)
where:
Base-Base interactions energy: -1226.639
where: short stacking energy: -518.988
Base-Backbone interact. energy: -0.346
local terms energy: -549.445321
where:
bonds (distance) C4'-P energy: -96.517
bonds (distance) P-C4' energy: -90.189
flat angles C4'-P-C4' energy: -118.139
flat angles P-C4'-P energy: -77.940
tors. eta vs tors. theta energy: -166.660
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: 7
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -1659.015484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1659.015484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1660.010203 (E_RNA)
where:
Base-Base interactions energy: -1150.749
where: short stacking energy: -502.539
Base-Backbone interact. energy: -1.404
local terms energy: -507.856891
where:
bonds (distance) C4'-P energy: -83.094
bonds (distance) P-C4' energy: -93.261
flat angles C4'-P-C4' energy: -110.414
flat angles P-C4'-P energy: -71.916
tors. eta vs tors. theta energy: -149.173
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -1625.832175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.832175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1627.102273 (E_RNA)
where:
Base-Base interactions energy: -1121.431
where: short stacking energy: -462.849
Base-Backbone interact. energy: 0.319
local terms energy: -505.990531
where:
bonds (distance) C4'-P energy: -89.916
bonds (distance) P-C4' energy: -97.848
flat angles C4'-P-C4' energy: -105.275
flat angles P-C4'-P energy: -63.495
tors. eta vs tors. theta energy: -149.456
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: 4, replica: 3
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -1512.037546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1512.037546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1513.135087 (E_RNA)
where:
Base-Base interactions energy: -1018.146
where: short stacking energy: -436.875
Base-Backbone interact. energy: -0.507
local terms energy: -494.482327
where:
bonds (distance) C4'-P energy: -87.359
bonds (distance) P-C4' energy: -81.669
flat angles C4'-P-C4' energy: -101.509
flat angles P-C4'-P energy: -79.957
tors. eta vs tors. theta energy: -143.989
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: 5, replica: 2
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -1351.759519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.759519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.256053 (E_RNA)
where:
Base-Base interactions energy: -920.679
where: short stacking energy: -402.683
Base-Backbone interact. energy: -0.621
local terms energy: -432.955766
where:
bonds (distance) C4'-P energy: -97.730
bonds (distance) P-C4' energy: -78.110
flat angles C4'-P-C4' energy: -88.625
flat angles P-C4'-P energy: -66.283
tors. eta vs tors. theta energy: -102.208
Dist. restrs. and SS energy: 2.497 (S_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: -1288.160993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.160993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.593642 (E_RNA)
where:
Base-Base interactions energy: -854.168
where: short stacking energy: -371.987
Base-Backbone interact. energy: -1.186
local terms energy: -433.239706
where:
bonds (distance) C4'-P energy: -74.522
bonds (distance) P-C4' energy: -79.015
flat angles C4'-P-C4' energy: -94.997
flat angles P-C4'-P energy: -68.895
tors. eta vs tors. theta energy: -115.811
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: 7, replica: 8
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -1201.198596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.198596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.431028 (E_RNA)
where:
Base-Base interactions energy: -804.196
where: short stacking energy: -351.445
Base-Backbone interact. energy: -0.593
local terms energy: -398.642336
where:
bonds (distance) C4'-P energy: -89.722
bonds (distance) P-C4' energy: -68.336
flat angles C4'-P-C4' energy: -84.357
flat angles P-C4'-P energy: -59.741
tors. eta vs tors. theta energy: -96.487
Dist. restrs. and SS energy: 2.232 (S_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: 410
Temperature: 1.250000
Total energy: -1110.876060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.876060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.502751 (E_RNA)
where:
Base-Base interactions energy: -731.103
where: short stacking energy: -343.662
Base-Backbone interact. energy: 3.300
local terms energy: -384.699892
where:
bonds (distance) C4'-P energy: -79.686
bonds (distance) P-C4' energy: -78.557
flat angles C4'-P-C4' energy: -85.315
flat angles P-C4'-P energy: -57.462
tors. eta vs tors. theta energy: -83.680
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: 9, replica: 9
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -1106.855477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.855477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.765972 (E_RNA)
where:
Base-Base interactions energy: -749.338
where: short stacking energy: -336.987
Base-Backbone interact. energy: -0.743
local terms energy: -358.684325
where:
bonds (distance) C4'-P energy: -63.205
bonds (distance) P-C4' energy: -59.801
flat angles C4'-P-C4' energy: -92.243
flat angles P-C4'-P energy: -54.302
tors. eta vs tors. theta energy: -89.134
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -987.622161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.622161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.592153 (E_RNA)
where:
Base-Base interactions energy: -641.792
where: short stacking energy: -253.036
Base-Backbone interact. energy: -1.749
local terms energy: -346.050933
where:
bonds (distance) C4'-P energy: -83.001
bonds (distance) P-C4' energy: -83.479
flat angles C4'-P-C4' energy: -78.962
flat angles P-C4'-P energy: -44.183
tors. eta vs tors. theta energy: -56.427
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: 1, replica: 10
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -1773.079825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1773.079825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1773.954080 (E_RNA)
where:
Base-Base interactions energy: -1206.404
where: short stacking energy: -500.424
Base-Backbone interact. energy: -3.333
local terms energy: -564.217886
where:
bonds (distance) C4'-P energy: -105.334
bonds (distance) P-C4' energy: -100.611
flat angles C4'-P-C4' energy: -113.414
flat angles P-C4'-P energy: -74.940
tors. eta vs tors. theta energy: -169.919
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: 2, replica: 1
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -1672.558916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1672.558916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1673.359592 (E_RNA)
where:
Base-Base interactions energy: -1154.898
where: short stacking energy: -485.332
Base-Backbone interact. energy: -0.082
local terms energy: -518.379804
where:
bonds (distance) C4'-P energy: -93.074
bonds (distance) P-C4' energy: -95.185
flat angles C4'-P-C4' energy: -101.911
flat angles P-C4'-P energy: -76.071
tors. eta vs tors. theta energy: -152.139
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: 7
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -1627.769475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.769475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1628.356118 (E_RNA)
where:
Base-Base interactions energy: -1089.727
where: short stacking energy: -482.383
Base-Backbone interact. energy: 1.554
local terms energy: -540.182187
where:
bonds (distance) C4'-P energy: -102.851
bonds (distance) P-C4' energy: -99.386
flat angles C4'-P-C4' energy: -112.233
flat angles P-C4'-P energy: -69.950
tors. eta vs tors. theta energy: -155.763
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: 4, replica: 3
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -1503.388404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.388404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1504.085838 (E_RNA)
where:
Base-Base interactions energy: -1025.553
where: short stacking energy: -434.648
Base-Backbone interact. energy: -0.508
local terms energy: -478.024457
where:
bonds (distance) C4'-P energy: -88.863
bonds (distance) P-C4' energy: -94.585
flat angles C4'-P-C4' energy: -96.477
flat angles P-C4'-P energy: -67.418
tors. eta vs tors. theta energy: -130.682
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: 5, replica: 2
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -1347.105796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.105796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.207547 (E_RNA)
where:
Base-Base interactions energy: -911.291
where: short stacking energy: -396.051
Base-Backbone interact. energy: 1.686
local terms energy: -438.602252
where:
bonds (distance) C4'-P energy: -95.817
bonds (distance) P-C4' energy: -91.356
flat angles C4'-P-C4' energy: -77.725
flat angles P-C4'-P energy: -59.375
tors. eta vs tors. theta energy: -114.330
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: 6, replica: 4
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -1300.270862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.270862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.736257 (E_RNA)
where:
Base-Base interactions energy: -858.900
where: short stacking energy: -369.755
Base-Backbone interact. energy: 3.469
local terms energy: -447.304791
where:
bonds (distance) C4'-P energy: -83.934
bonds (distance) P-C4' energy: -86.042
flat angles C4'-P-C4' energy: -98.383
flat angles P-C4'-P energy: -66.786
tors. eta vs tors. theta energy: -112.160
Dist. restrs. and SS energy: 2.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -1221.098033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.098033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.120903 (E_RNA)
where:
Base-Base interactions energy: -817.411
where: short stacking energy: -363.174
Base-Backbone interact. energy: -2.011
local terms energy: -402.698108
where:
bonds (distance) C4'-P energy: -84.931
bonds (distance) P-C4' energy: -71.038
flat angles C4'-P-C4' energy: -92.170
flat angles P-C4'-P energy: -63.235
tors. eta vs tors. theta energy: -91.323
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: 8, replica: 6
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -1092.240794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.240794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.224611 (E_RNA)
where:
Base-Base interactions energy: -730.983
where: short stacking energy: -320.593
Base-Backbone interact. energy: -1.018
local terms energy: -361.223747
where:
bonds (distance) C4'-P energy: -75.630
bonds (distance) P-C4' energy: -72.461
flat angles C4'-P-C4' energy: -78.202
flat angles P-C4'-P energy: -63.474
tors. eta vs tors. theta energy: -71.457
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: 9
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -1087.645642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.645642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.534003 (E_RNA)
where:
Base-Base interactions energy: -725.848
where: short stacking energy: -315.148
Base-Backbone interact. energy: -1.982
local terms energy: -360.704197
where:
bonds (distance) C4'-P energy: -78.159
bonds (distance) P-C4' energy: -77.785
flat angles C4'-P-C4' energy: -72.396
flat angles P-C4'-P energy: -47.146
tors. eta vs tors. theta energy: -85.219
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: 10, replica: 5
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -1022.491428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.491428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.003287 (E_RNA)
where:
Base-Base interactions energy: -663.984
where: short stacking energy: -278.994
Base-Backbone interact. energy: 2.313
local terms energy: -362.331748
where:
bonds (distance) C4'-P energy: -71.031
bonds (distance) P-C4' energy: -85.873
flat angles C4'-P-C4' energy: -90.494
flat angles P-C4'-P energy: -48.071
tors. eta vs tors. theta energy: -66.862
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: 1, replica: 10
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -1756.394271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1756.394271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1758.540885 (E_RNA)
where:
Base-Base interactions energy: -1216.249
where: short stacking energy: -507.417
Base-Backbone interact. energy: -2.130
local terms energy: -540.162093
where:
bonds (distance) C4'-P energy: -98.802
bonds (distance) P-C4' energy: -103.765
flat angles C4'-P-C4' energy: -102.800
flat angles P-C4'-P energy: -73.763
tors. eta vs tors. theta energy: -161.031
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: 2, replica: 1
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -1666.314731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.314731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.731597 (E_RNA)
where:
Base-Base interactions energy: -1127.312
where: short stacking energy: -483.793
Base-Backbone interact. energy: -1.537
local terms energy: -538.883048
where:
bonds (distance) C4'-P energy: -102.408
bonds (distance) P-C4' energy: -99.324
flat angles C4'-P-C4' energy: -114.304
flat angles P-C4'-P energy: -80.966
tors. eta vs tors. theta energy: -141.882
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: 3, replica: 7
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -1623.775578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1623.775578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1624.248382 (E_RNA)
where:
Base-Base interactions energy: -1119.397
where: short stacking energy: -492.463
Base-Backbone interact. energy: 0.094
local terms energy: -504.945230
where:
bonds (distance) C4'-P energy: -90.223
bonds (distance) P-C4' energy: -81.736
flat angles C4'-P-C4' energy: -107.685
flat angles P-C4'-P energy: -69.066
tors. eta vs tors. theta energy: -156.235
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: 4, replica: 3
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -1527.185694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.185694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.851853 (E_RNA)
where:
Base-Base interactions energy: -1045.287
where: short stacking energy: -462.700
Base-Backbone interact. energy: 1.814
local terms energy: -485.378346
where:
bonds (distance) C4'-P energy: -86.174
bonds (distance) P-C4' energy: -84.171
flat angles C4'-P-C4' energy: -103.173
flat angles P-C4'-P energy: -63.826
tors. eta vs tors. theta energy: -148.034
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: 5, replica: 2
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -1357.609841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.609841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.023005 (E_RNA)
where:
Base-Base interactions energy: -895.821
where: short stacking energy: -386.415
Base-Backbone interact. energy: -2.882
local terms energy: -460.319480
where:
bonds (distance) C4'-P energy: -96.412
bonds (distance) P-C4' energy: -79.843
flat angles C4'-P-C4' energy: -107.261
flat angles P-C4'-P energy: -67.350
tors. eta vs tors. theta energy: -109.454
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: 6, replica: 4
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -1255.430529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.430529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.782301 (E_RNA)
where:
Base-Base interactions energy: -836.339
where: short stacking energy: -358.705
Base-Backbone interact. energy: -1.226
local terms energy: -419.217760
where:
bonds (distance) C4'-P energy: -80.616
bonds (distance) P-C4' energy: -88.319
flat angles C4'-P-C4' energy: -91.357
flat angles P-C4'-P energy: -65.397
tors. eta vs tors. theta energy: -93.528
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: 7, replica: 8
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -1211.749297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.749297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.013881 (E_RNA)
where:
Base-Base interactions energy: -821.086
where: short stacking energy: -337.947
Base-Backbone interact. energy: 1.926
local terms energy: -393.853590
where:
bonds (distance) C4'-P energy: -79.130
bonds (distance) P-C4' energy: -77.049
flat angles C4'-P-C4' energy: -95.051
flat angles P-C4'-P energy: -66.136
tors. eta vs tors. theta energy: -76.487
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: 8, replica: 6
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -1128.113096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.113096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.681116 (E_RNA)
where:
Base-Base interactions energy: -733.296
where: short stacking energy: -311.634
Base-Backbone interact. energy: -0.268
local terms energy: -397.116706
where:
bonds (distance) C4'-P energy: -76.129
bonds (distance) P-C4' energy: -84.622
flat angles C4'-P-C4' energy: -94.279
flat angles P-C4'-P energy: -56.132
tors. eta vs tors. theta energy: -85.954
Dist. restrs. and SS energy: 2.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -1092.538485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.538485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.858664 (E_RNA)
where:
Base-Base interactions energy: -727.586
where: short stacking energy: -302.841
Base-Backbone interact. energy: 4.229
local terms energy: -370.501551
where:
bonds (distance) C4'-P energy: -75.710
bonds (distance) P-C4' energy: -79.509
flat angles C4'-P-C4' energy: -81.892
flat angles P-C4'-P energy: -57.183
tors. eta vs tors. theta energy: -76.208
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: 5
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -1008.312324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.312324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.436594 (E_RNA)
where:
Base-Base interactions energy: -650.637
where: short stacking energy: -256.861
Base-Backbone interact. energy: -1.059
local terms energy: -358.741036
where:
bonds (distance) C4'-P energy: -74.670
bonds (distance) P-C4' energy: -82.071
flat angles C4'-P-C4' energy: -85.235
flat angles P-C4'-P energy: -53.097
tors. eta vs tors. theta energy: -63.668
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: 1, replica: 10
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -1745.665644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1745.665644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1746.653696 (E_RNA)
where:
Base-Base interactions energy: -1187.724
where: short stacking energy: -510.290
Base-Backbone interact. energy: -3.096
local terms energy: -555.833520
where:
bonds (distance) C4'-P energy: -93.341
bonds (distance) P-C4' energy: -103.394
flat angles C4'-P-C4' energy: -111.886
flat angles P-C4'-P energy: -83.180
tors. eta vs tors. theta energy: -164.033
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -1697.232994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1697.232994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.544940 (E_RNA)
where:
Base-Base interactions energy: -1176.668
where: short stacking energy: -500.148
Base-Backbone interact. energy: -0.962
local terms energy: -520.915412
where:
bonds (distance) C4'-P energy: -86.776
bonds (distance) P-C4' energy: -99.776
flat angles C4'-P-C4' energy: -106.144
flat angles P-C4'-P energy: -74.942
tors. eta vs tors. theta energy: -153.277
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -1627.102888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.102888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1628.161209 (E_RNA)
where:
Base-Base interactions energy: -1089.229
where: short stacking energy: -479.010
Base-Backbone interact. energy: -2.548
local terms energy: -536.384634
where:
bonds (distance) C4'-P energy: -97.939
bonds (distance) P-C4' energy: -85.390
flat angles C4'-P-C4' energy: -111.374
flat angles P-C4'-P energy: -77.065
tors. eta vs tors. theta energy: -164.617
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: 4, replica: 3
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -1554.260715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1554.260715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.304028 (E_RNA)
where:
Base-Base interactions energy: -1041.043
where: short stacking energy: -441.427
Base-Backbone interact. energy: -1.273
local terms energy: -513.987910
where:
bonds (distance) C4'-P energy: -98.726
bonds (distance) P-C4' energy: -95.866
flat angles C4'-P-C4' energy: -112.090
flat angles P-C4'-P energy: -66.946
tors. eta vs tors. theta energy: -140.359
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: 5, replica: 2
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -1350.427237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.427237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.300231 (E_RNA)
where:
Base-Base interactions energy: -912.753
where: short stacking energy: -386.482
Base-Backbone interact. energy: -1.332
local terms energy: -437.214697
where:
bonds (distance) C4'-P energy: -78.780
bonds (distance) P-C4' energy: -91.478
flat angles C4'-P-C4' energy: -97.876
flat angles P-C4'-P energy: -63.548
tors. eta vs tors. theta energy: -105.533
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: 4
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -1287.511153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.511153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.486638 (E_RNA)
where:
Base-Base interactions energy: -884.084
where: short stacking energy: -376.847
Base-Backbone interact. energy: -0.809
local terms energy: -404.593291
where:
bonds (distance) C4'-P energy: -75.156
bonds (distance) P-C4' energy: -83.996
flat angles C4'-P-C4' energy: -84.928
flat angles P-C4'-P energy: -60.316
tors. eta vs tors. theta energy: -100.196
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: 8
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -1206.120817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.120817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.654225 (E_RNA)
where:
Base-Base interactions energy: -820.438
where: short stacking energy: -341.794
Base-Backbone interact. energy: -0.131
local terms energy: -388.085133
where:
bonds (distance) C4'-P energy: -67.851
bonds (distance) P-C4' energy: -76.493
flat angles C4'-P-C4' energy: -86.810
flat angles P-C4'-P energy: -62.916
tors. eta vs tors. theta energy: -94.016
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: 8, replica: 9
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -1130.012257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.012257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.557473 (E_RNA)
where:
Base-Base interactions energy: -735.261
where: short stacking energy: -335.295
Base-Backbone interact. energy: 5.236
local terms energy: -402.532450
where:
bonds (distance) C4'-P energy: -81.145
bonds (distance) P-C4' energy: -95.848
flat angles C4'-P-C4' energy: -86.107
flat angles P-C4'-P energy: -55.574
tors. eta vs tors. theta energy: -83.858
Dist. restrs. and SS energy: 2.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -1075.792887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.792887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.318423 (E_RNA)
where:
Base-Base interactions energy: -713.736
where: short stacking energy: -304.468
Base-Backbone interact. energy: 0.127
local terms energy: -363.709690
where:
bonds (distance) C4'-P energy: -81.612
bonds (distance) P-C4' energy: -63.272
flat angles C4'-P-C4' energy: -78.541
flat angles P-C4'-P energy: -53.553
tors. eta vs tors. theta energy: -86.731
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -1000.078961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.078961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.518212 (E_RNA)
where:
Base-Base interactions energy: -659.731
where: short stacking energy: -286.664
Base-Backbone interact. energy: 0.258
local terms energy: -344.044873
where:
bonds (distance) C4'-P energy: -69.881
bonds (distance) P-C4' energy: -79.219
flat angles C4'-P-C4' energy: -71.685
flat angles P-C4'-P energy: -59.081
tors. eta vs tors. theta energy: -64.180
Dist. restrs. and SS energy: 3.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -1772.821036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1772.821036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1773.345782 (E_RNA)
where:
Base-Base interactions energy: -1212.934
where: short stacking energy: -513.142
Base-Backbone interact. energy: -3.115
local terms energy: -557.296982
where:
bonds (distance) C4'-P energy: -98.797
bonds (distance) P-C4' energy: -102.295
flat angles C4'-P-C4' energy: -113.977
flat angles P-C4'-P energy: -82.483
tors. eta vs tors. theta energy: -159.745
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: 2, replica: 1
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -1678.260663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.260663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.682992 (E_RNA)
where:
Base-Base interactions energy: -1166.814
where: short stacking energy: -488.395
Base-Backbone interact. energy: -1.095
local terms energy: -511.774666
where:
bonds (distance) C4'-P energy: -102.041
bonds (distance) P-C4' energy: -93.673
flat angles C4'-P-C4' energy: -104.376
flat angles P-C4'-P energy: -60.091
tors. eta vs tors. theta energy: -151.593
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: 7
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -1624.265219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1624.265219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1625.071604 (E_RNA)
where:
Base-Base interactions energy: -1089.494
where: short stacking energy: -460.567
Base-Backbone interact. energy: -1.222
local terms energy: -534.355706
where:
bonds (distance) C4'-P energy: -96.307
bonds (distance) P-C4' energy: -96.857
flat angles C4'-P-C4' energy: -103.655
flat angles P-C4'-P energy: -82.128
tors. eta vs tors. theta energy: -155.409
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: 4, replica: 3
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -1532.346319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1532.346319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.904283 (E_RNA)
where:
Base-Base interactions energy: -1049.504
where: short stacking energy: -441.530
Base-Backbone interact. energy: -1.954
local terms energy: -482.446265
where:
bonds (distance) C4'-P energy: -98.836
bonds (distance) P-C4' energy: -82.591
flat angles C4'-P-C4' energy: -106.750
flat angles P-C4'-P energy: -63.008
tors. eta vs tors. theta energy: -131.261
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: 4
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -1342.949263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.949263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.649558 (E_RNA)
where:
Base-Base interactions energy: -904.828
where: short stacking energy: -404.920
Base-Backbone interact. energy: 2.745
local terms energy: -441.566875
where:
bonds (distance) C4'-P energy: -78.435
bonds (distance) P-C4' energy: -95.035
flat angles C4'-P-C4' energy: -95.946
flat angles P-C4'-P energy: -59.370
tors. eta vs tors. theta energy: -112.781
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -1324.768050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.768050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.588739 (E_RNA)
where:
Base-Base interactions energy: -880.559
where: short stacking energy: -387.193
Base-Backbone interact. energy: -1.409
local terms energy: -443.621161
where:
bonds (distance) C4'-P energy: -85.453
bonds (distance) P-C4' energy: -92.718
flat angles C4'-P-C4' energy: -91.721
flat angles P-C4'-P energy: -49.114
tors. eta vs tors. theta energy: -124.616
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: 7, replica: 9
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -1200.549641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.549641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.697479 (E_RNA)
where:
Base-Base interactions energy: -812.370
where: short stacking energy: -332.104
Base-Backbone interact. energy: -0.347
local terms energy: -388.980495
where:
bonds (distance) C4'-P energy: -75.968
bonds (distance) P-C4' energy: -83.030
flat angles C4'-P-C4' energy: -93.710
flat angles P-C4'-P energy: -53.402
tors. eta vs tors. theta energy: -82.870
Dist. restrs. and SS energy: 1.148 (S_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: 414
Temperature: 1.250000
Total energy: -1189.221388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.221388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.958728 (E_RNA)
where:
Base-Base interactions energy: -789.033
where: short stacking energy: -339.190
Base-Backbone interact. energy: -0.751
local terms energy: -400.174737
where:
bonds (distance) C4'-P energy: -80.836
bonds (distance) P-C4' energy: -89.137
flat angles C4'-P-C4' energy: -100.572
flat angles P-C4'-P energy: -40.679
tors. eta vs tors. theta energy: -88.951
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: 9, replica: 6
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -1103.882628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.882628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.550381 (E_RNA)
where:
Base-Base interactions energy: -734.184
where: short stacking energy: -305.314
Base-Backbone interact. energy: -1.380
local terms energy: -369.986192
where:
bonds (distance) C4'-P energy: -74.726
bonds (distance) P-C4' energy: -97.490
flat angles C4'-P-C4' energy: -73.140
flat angles P-C4'-P energy: -48.567
tors. eta vs tors. theta energy: -76.064
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: 10, replica: 5
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -1010.555166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.555166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.264711 (E_RNA)
where:
Base-Base interactions energy: -678.493
where: short stacking energy: -272.422
Base-Backbone interact. energy: -0.605
local terms energy: -332.167037
where:
bonds (distance) C4'-P energy: -74.362
bonds (distance) P-C4' energy: -75.967
flat angles C4'-P-C4' energy: -72.078
flat angles P-C4'-P energy: -48.574
tors. eta vs tors. theta energy: -61.187
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: 1, replica: 10
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -1763.566947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1763.566947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1764.340842 (E_RNA)
where:
Base-Base interactions energy: -1207.322
where: short stacking energy: -517.816
Base-Backbone interact. energy: -3.290
local terms energy: -553.729188
where:
bonds (distance) C4'-P energy: -100.358
bonds (distance) P-C4' energy: -97.947
flat angles C4'-P-C4' energy: -116.080
flat angles P-C4'-P energy: -81.081
tors. eta vs tors. theta energy: -158.263
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: 1
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -1673.210178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.210178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1674.259435 (E_RNA)
where:
Base-Base interactions energy: -1174.283
where: short stacking energy: -515.313
Base-Backbone interact. energy: -0.685
local terms energy: -499.292338
where:
bonds (distance) C4'-P energy: -79.328
bonds (distance) P-C4' energy: -91.494
flat angles C4'-P-C4' energy: -106.193
flat angles P-C4'-P energy: -64.922
tors. eta vs tors. theta energy: -157.355
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -1580.268720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.268720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.055595 (E_RNA)
where:
Base-Base interactions energy: -1073.899
where: short stacking energy: -475.259
Base-Backbone interact. energy: -0.664
local terms energy: -506.492849
where:
bonds (distance) C4'-P energy: -99.376
bonds (distance) P-C4' energy: -84.700
flat angles C4'-P-C4' energy: -103.086
flat angles P-C4'-P energy: -68.317
tors. eta vs tors. theta energy: -151.013
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: 4, replica: 3
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -1506.110676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1506.110676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1508.742041 (E_RNA)
where:
Base-Base interactions energy: -1043.822
where: short stacking energy: -461.117
Base-Backbone interact. energy: 2.085
local terms energy: -467.005566
where:
bonds (distance) C4'-P energy: -78.384
bonds (distance) P-C4' energy: -84.429
flat angles C4'-P-C4' energy: -101.537
flat angles P-C4'-P energy: -65.130
tors. eta vs tors. theta energy: -137.526
Dist. restrs. and SS energy: 2.631 (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: 415
Temperature: 1.100000
Total energy: -1332.665156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.665156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.390471 (E_RNA)
where:
Base-Base interactions energy: -910.684
where: short stacking energy: -388.537
Base-Backbone interact. energy: -1.171
local terms energy: -422.534921
where:
bonds (distance) C4'-P energy: -77.239
bonds (distance) P-C4' energy: -76.626
flat angles C4'-P-C4' energy: -94.453
flat angles P-C4'-P energy: -65.814
tors. eta vs tors. theta energy: -108.403
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: 6, replica: 2
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -1307.638731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.638731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.959655 (E_RNA)
where:
Base-Base interactions energy: -867.204
where: short stacking energy: -353.325
Base-Backbone interact. energy: -2.226
local terms energy: -440.529577
where:
bonds (distance) C4'-P energy: -101.159
bonds (distance) P-C4' energy: -87.735
flat angles C4'-P-C4' energy: -88.374
flat angles P-C4'-P energy: -55.890
tors. eta vs tors. theta energy: -107.372
Dist. restrs. and SS energy: 2.321 (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: 9
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -1244.843373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.843373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.879185 (E_RNA)
where:
Base-Base interactions energy: -802.917
where: short stacking energy: -352.046
Base-Backbone interact. energy: -1.661
local terms energy: -441.301497
where:
bonds (distance) C4'-P energy: -78.185
bonds (distance) P-C4' energy: -99.555
flat angles C4'-P-C4' energy: -94.916
flat angles P-C4'-P energy: -73.165
tors. eta vs tors. theta energy: -95.481
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: 8, replica: 8
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -1148.847270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.847270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.656195 (E_RNA)
where:
Base-Base interactions energy: -761.516
where: short stacking energy: -313.152
Base-Backbone interact. energy: -0.335
local terms energy: -387.804899
where:
bonds (distance) C4'-P energy: -54.720
bonds (distance) P-C4' energy: -86.047
flat angles C4'-P-C4' energy: -99.519
flat angles P-C4'-P energy: -61.380
tors. eta vs tors. theta energy: -86.138
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: 9, replica: 6
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -1133.038809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.038809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.880445 (E_RNA)
where:
Base-Base interactions energy: -761.357
where: short stacking energy: -328.616
Base-Backbone interact. energy: 5.963
local terms energy: -378.486536
where:
bonds (distance) C4'-P energy: -72.369
bonds (distance) P-C4' energy: -72.212
flat angles C4'-P-C4' energy: -88.323
flat angles P-C4'-P energy: -47.891
tors. eta vs tors. theta energy: -97.692
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: 10, replica: 5
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -1026.983419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.983419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.323364 (E_RNA)
where:
Base-Base interactions energy: -696.527
where: short stacking energy: -279.354
Base-Backbone interact. energy: -1.267
local terms energy: -330.528670
where:
bonds (distance) C4'-P energy: -68.266
bonds (distance) P-C4' energy: -63.111
flat angles C4'-P-C4' energy: -84.107
flat angles P-C4'-P energy: -45.271
tors. eta vs tors. theta energy: -69.774
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -1773.099202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1773.099202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1775.175541 (E_RNA)
where:
Base-Base interactions energy: -1220.570
where: short stacking energy: -533.675
Base-Backbone interact. energy: -1.900
local terms energy: -552.705633
where:
bonds (distance) C4'-P energy: -97.711
bonds (distance) P-C4' energy: -97.976
flat angles C4'-P-C4' energy: -108.888
flat angles P-C4'-P energy: -83.504
tors. eta vs tors. theta energy: -164.627
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: 2, replica: 1
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -1687.663646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.663646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.504895 (E_RNA)
where:
Base-Base interactions energy: -1175.926
where: short stacking energy: -521.433
Base-Backbone interact. energy: -1.542
local terms energy: -512.037477
where:
bonds (distance) C4'-P energy: -73.635
bonds (distance) P-C4' energy: -98.928
flat angles C4'-P-C4' energy: -110.481
flat angles P-C4'-P energy: -75.089
tors. eta vs tors. theta energy: -153.905
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: 3
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -1563.579422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1563.579422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1564.768586 (E_RNA)
where:
Base-Base interactions energy: -1054.285
where: short stacking energy: -484.381
Base-Backbone interact. energy: -1.045
local terms energy: -509.438227
where:
bonds (distance) C4'-P energy: -90.893
bonds (distance) P-C4' energy: -91.865
flat angles C4'-P-C4' energy: -104.346
flat angles P-C4'-P energy: -74.588
tors. eta vs tors. theta energy: -147.746
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: 4, replica: 7
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -1526.334351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1526.334351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.410965 (E_RNA)
where:
Base-Base interactions energy: -1042.402
where: short stacking energy: -458.670
Base-Backbone interact. energy: 0.200
local terms energy: -486.208914
where:
bonds (distance) C4'-P energy: -85.228
bonds (distance) P-C4' energy: -88.709
flat angles C4'-P-C4' energy: -100.552
flat angles P-C4'-P energy: -63.736
tors. eta vs tors. theta energy: -147.984
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: 5, replica: 4
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -1336.664402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.664402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.219670 (E_RNA)
where:
Base-Base interactions energy: -904.192
where: short stacking energy: -399.409
Base-Backbone interact. energy: -0.889
local terms energy: -432.138874
where:
bonds (distance) C4'-P energy: -83.921
bonds (distance) P-C4' energy: -82.812
flat angles C4'-P-C4' energy: -95.322
flat angles P-C4'-P energy: -55.702
tors. eta vs tors. theta energy: -114.382
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: 6, replica: 2
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -1257.973513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.973513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.194903 (E_RNA)
where:
Base-Base interactions energy: -834.459
where: short stacking energy: -353.823
Base-Backbone interact. energy: -1.478
local terms energy: -423.257512
where:
bonds (distance) C4'-P energy: -88.248
bonds (distance) P-C4' energy: -81.791
flat angles C4'-P-C4' energy: -98.432
flat angles P-C4'-P energy: -64.080
tors. eta vs tors. theta energy: -90.706
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -1212.385721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.385721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.225127 (E_RNA)
where:
Base-Base interactions energy: -798.056
where: short stacking energy: -362.729
Base-Backbone interact. energy: -0.629
local terms energy: -415.539995
where:
bonds (distance) C4'-P energy: -74.259
bonds (distance) P-C4' energy: -72.740
flat angles C4'-P-C4' energy: -103.289
flat angles P-C4'-P energy: -68.291
tors. eta vs tors. theta energy: -96.962
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: 8, replica: 8
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -1146.734437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.734437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.567547 (E_RNA)
where:
Base-Base interactions energy: -767.910
where: short stacking energy: -341.692
Base-Backbone interact. energy: 2.203
local terms energy: -381.860767
where:
bonds (distance) C4'-P energy: -78.167
bonds (distance) P-C4' energy: -85.857
flat angles C4'-P-C4' energy: -80.132
flat angles P-C4'-P energy: -62.725
tors. eta vs tors. theta energy: -74.980
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: 9, replica: 5
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -1046.715212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.715212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.679987 (E_RNA)
where:
Base-Base interactions energy: -691.386
where: short stacking energy: -296.283
Base-Backbone interact. energy: -0.861
local terms energy: -355.432639
where:
bonds (distance) C4'-P energy: -54.757
bonds (distance) P-C4' energy: -84.612
flat angles C4'-P-C4' energy: -89.354
flat angles P-C4'-P energy: -54.781
tors. eta vs tors. theta energy: -71.929
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -1075.011101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.011101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.752190 (E_RNA)
where:
Base-Base interactions energy: -702.610
where: short stacking energy: -302.324
Base-Backbone interact. energy: 1.433
local terms energy: -375.574397
where:
bonds (distance) C4'-P energy: -73.195
bonds (distance) P-C4' energy: -78.410
flat angles C4'-P-C4' energy: -83.877
flat angles P-C4'-P energy: -57.597
tors. eta vs tors. theta energy: -82.497
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: 1, replica: 10
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -1753.859873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1753.859873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1754.745947 (E_RNA)
where:
Base-Base interactions energy: -1223.664
where: short stacking energy: -521.022
Base-Backbone interact. energy: -3.496
local terms energy: -527.586208
where:
bonds (distance) C4'-P energy: -98.184
bonds (distance) P-C4' energy: -90.796
flat angles C4'-P-C4' energy: -110.354
flat angles P-C4'-P energy: -66.347
tors. eta vs tors. theta energy: -161.906
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -1662.077968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.077968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.420807 (E_RNA)
where:
Base-Base interactions energy: -1150.732
where: short stacking energy: -482.970
Base-Backbone interact. energy: 0.903
local terms energy: -513.592064
where:
bonds (distance) C4'-P energy: -85.703
bonds (distance) P-C4' energy: -88.555
flat angles C4'-P-C4' energy: -108.079
flat angles P-C4'-P energy: -77.823
tors. eta vs tors. theta energy: -153.431
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -1582.095176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.095176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.847015 (E_RNA)
where:
Base-Base interactions energy: -1063.992
where: short stacking energy: -446.622
Base-Backbone interact. energy: -1.161
local terms energy: -517.693925
where:
bonds (distance) C4'-P energy: -98.497
bonds (distance) P-C4' energy: -92.133
flat angles C4'-P-C4' energy: -107.974
flat angles P-C4'-P energy: -82.812
tors. eta vs tors. theta energy: -136.277
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -1595.996124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.996124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.205454 (E_RNA)
where:
Base-Base interactions energy: -1078.952
where: short stacking energy: -477.400
Base-Backbone interact. energy: -0.995
local terms energy: -518.258805
where:
bonds (distance) C4'-P energy: -87.162
bonds (distance) P-C4' energy: -91.257
flat angles C4'-P-C4' energy: -109.763
flat angles P-C4'-P energy: -74.921
tors. eta vs tors. theta energy: -155.156
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -1324.148810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.148810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.877108 (E_RNA)
where:
Base-Base interactions energy: -895.851
where: short stacking energy: -394.815
Base-Backbone interact. energy: -3.013
local terms energy: -426.013561
where:
bonds (distance) C4'-P energy: -80.252
bonds (distance) P-C4' energy: -91.722
flat angles C4'-P-C4' energy: -85.800
flat angles P-C4'-P energy: -54.639
tors. eta vs tors. theta energy: -113.601
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -1277.971909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.971909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.346393 (E_RNA)
where:
Base-Base interactions energy: -837.355
where: short stacking energy: -360.490
Base-Backbone interact. energy: 1.395
local terms energy: -443.386451
where:
bonds (distance) C4'-P energy: -77.278
bonds (distance) P-C4' energy: -94.057
flat angles C4'-P-C4' energy: -99.976
flat angles P-C4'-P energy: -67.366
tors. eta vs tors. theta energy: -104.709
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: 7, replica: 9
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -1183.325374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.325374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.730496 (E_RNA)
where:
Base-Base interactions energy: -788.554
where: short stacking energy: -336.557
Base-Backbone interact. energy: -0.158
local terms energy: -395.018966
where:
bonds (distance) C4'-P energy: -89.083
bonds (distance) P-C4' energy: -78.020
flat angles C4'-P-C4' energy: -92.461
flat angles P-C4'-P energy: -49.678
tors. eta vs tors. theta energy: -85.777
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: 8, replica: 8
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -1171.598048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.598048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.107253 (E_RNA)
where:
Base-Base interactions energy: -755.948
where: short stacking energy: -323.249
Base-Backbone interact. energy: 2.807
local terms energy: -419.966258
where:
bonds (distance) C4'-P energy: -87.329
bonds (distance) P-C4' energy: -90.110
flat angles C4'-P-C4' energy: -92.320
flat angles P-C4'-P energy: -58.796
tors. eta vs tors. theta energy: -91.412
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: 9, replica: 5
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -1070.364784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.364784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.199658 (E_RNA)
where:
Base-Base interactions energy: -681.281
where: short stacking energy: -300.954
Base-Backbone interact. energy: -2.458
local terms energy: -388.461262
where:
bonds (distance) C4'-P energy: -86.701
bonds (distance) P-C4' energy: -70.353
flat angles C4'-P-C4' energy: -92.139
flat angles P-C4'-P energy: -64.412
tors. eta vs tors. theta energy: -74.857
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: 6
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -1064.985565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.985565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.647581 (E_RNA)
where:
Base-Base interactions energy: -721.115
where: short stacking energy: -311.709
Base-Backbone interact. energy: -1.820
local terms energy: -343.712952
where:
bonds (distance) C4'-P energy: -70.901
bonds (distance) P-C4' energy: -70.526
flat angles C4'-P-C4' energy: -74.785
flat angles P-C4'-P energy: -54.081
tors. eta vs tors. theta energy: -73.420
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: 1, replica: 10
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -1755.952561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1755.952561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1756.851945 (E_RNA)
where:
Base-Base interactions energy: -1217.059
where: short stacking energy: -506.474
Base-Backbone interact. energy: -0.411
local terms energy: -539.381847
where:
bonds (distance) C4'-P energy: -96.287
bonds (distance) P-C4' energy: -99.710
flat angles C4'-P-C4' energy: -108.283
flat angles P-C4'-P energy: -71.805
tors. eta vs tors. theta energy: -163.297
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: 2, replica: 1
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -1688.251638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.251638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.886871 (E_RNA)
where:
Base-Base interactions energy: -1184.226
where: short stacking energy: -500.451
Base-Backbone interact. energy: -0.500
local terms energy: -504.160797
where:
bonds (distance) C4'-P energy: -90.136
bonds (distance) P-C4' energy: -86.300
flat angles C4'-P-C4' energy: -103.816
flat angles P-C4'-P energy: -70.169
tors. eta vs tors. theta energy: -153.740
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: 3
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -1620.296572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.296572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.827970 (E_RNA)
where:
Base-Base interactions energy: -1117.238
where: short stacking energy: -509.711
Base-Backbone interact. energy: -0.789
local terms energy: -504.801423
where:
bonds (distance) C4'-P energy: -89.267
bonds (distance) P-C4' energy: -86.669
flat angles C4'-P-C4' energy: -110.469
flat angles P-C4'-P energy: -63.270
tors. eta vs tors. theta energy: -155.127
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: 4, replica: 7
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -1583.909389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.909389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.850135 (E_RNA)
where:
Base-Base interactions energy: -1091.937
where: short stacking energy: -492.784
Base-Backbone interact. energy: -1.946
local terms energy: -490.967698
where:
bonds (distance) C4'-P energy: -97.692
bonds (distance) P-C4' energy: -71.945
flat angles C4'-P-C4' energy: -104.752
flat angles P-C4'-P energy: -68.854
tors. eta vs tors. theta energy: -147.725
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: 5, replica: 4
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -1310.854284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.854284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.270909 (E_RNA)
where:
Base-Base interactions energy: -872.648
where: short stacking energy: -389.562
Base-Backbone interact. energy: -2.754
local terms energy: -437.868751
where:
bonds (distance) C4'-P energy: -86.844
bonds (distance) P-C4' energy: -88.219
flat angles C4'-P-C4' energy: -96.185
flat angles P-C4'-P energy: -55.962
tors. eta vs tors. theta energy: -110.658
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -1236.028331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.028331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.498510 (E_RNA)
where:
Base-Base interactions energy: -810.819
where: short stacking energy: -356.706
Base-Backbone interact. energy: 1.483
local terms energy: -430.161880
where:
bonds (distance) C4'-P energy: -88.535
bonds (distance) P-C4' energy: -84.217
flat angles C4'-P-C4' energy: -92.875
flat angles P-C4'-P energy: -69.799
tors. eta vs tors. theta energy: -94.735
Dist. restrs. and SS energy: 3.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -1181.207815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.207815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.543108 (E_RNA)
where:
Base-Base interactions energy: -804.435
where: short stacking energy: -335.589
Base-Backbone interact. energy: -0.776
local terms energy: -377.332202
where:
bonds (distance) C4'-P energy: -72.380
bonds (distance) P-C4' energy: -77.381
flat angles C4'-P-C4' energy: -88.830
flat angles P-C4'-P energy: -47.694
tors. eta vs tors. theta energy: -91.047
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -1136.832210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.832210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.715888 (E_RNA)
where:
Base-Base interactions energy: -749.353
where: short stacking energy: -319.424
Base-Backbone interact. energy: -1.096
local terms energy: -387.267686
where:
bonds (distance) C4'-P energy: -66.674
bonds (distance) P-C4' energy: -86.566
flat angles C4'-P-C4' energy: -98.250
flat angles P-C4'-P energy: -56.996
tors. eta vs tors. theta energy: -78.781
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: 9, replica: 6
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -1060.896485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.896485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.327765 (E_RNA)
where:
Base-Base interactions energy: -683.567
where: short stacking energy: -296.291
Base-Backbone interact. energy: 0.372
local terms energy: -380.132768
where:
bonds (distance) C4'-P energy: -78.921
bonds (distance) P-C4' energy: -76.716
flat angles C4'-P-C4' energy: -87.697
flat angles P-C4'-P energy: -55.133
tors. eta vs tors. theta energy: -81.665
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: 10, replica: 5
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -1031.772273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.772273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.239095 (E_RNA)
where:
Base-Base interactions energy: -660.075
where: short stacking energy: -289.845
Base-Backbone interact. energy: -0.625
local terms energy: -373.539676
where:
bonds (distance) C4'-P energy: -80.649
bonds (distance) P-C4' energy: -85.629
flat angles C4'-P-C4' energy: -81.725
flat angles P-C4'-P energy: -49.871
tors. eta vs tors. theta energy: -75.665
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: 1, replica: 10
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -1799.059751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1799.059751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1800.011854 (E_RNA)
where:
Base-Base interactions energy: -1247.461
where: short stacking energy: -522.574
Base-Backbone interact. energy: -2.389
local terms energy: -550.161450
where:
bonds (distance) C4'-P energy: -99.238
bonds (distance) P-C4' energy: -106.153
flat angles C4'-P-C4' energy: -111.222
flat angles P-C4'-P energy: -75.134
tors. eta vs tors. theta energy: -158.414
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -1713.987368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1713.987368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1714.398426 (E_RNA)
where:
Base-Base interactions energy: -1196.933
where: short stacking energy: -513.004
Base-Backbone interact. energy: -0.810
local terms energy: -516.655916
where:
bonds (distance) C4'-P energy: -86.539
bonds (distance) P-C4' energy: -84.858
flat angles C4'-P-C4' energy: -108.741
flat angles P-C4'-P energy: -83.223
tors. eta vs tors. theta energy: -153.295
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: 3, replica: 3
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -1596.102123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1596.102123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.950112 (E_RNA)
where:
Base-Base interactions energy: -1095.318
where: short stacking energy: -454.734
Base-Backbone interact. energy: 0.150
local terms energy: -502.782093
where:
bonds (distance) C4'-P energy: -84.406
bonds (distance) P-C4' energy: -100.043
flat angles C4'-P-C4' energy: -107.964
flat angles P-C4'-P energy: -66.145
tors. eta vs tors. theta energy: -144.224
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: 4, replica: 7
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -1592.189993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1592.189993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.881045 (E_RNA)
where:
Base-Base interactions energy: -1068.957
where: short stacking energy: -476.955
Base-Backbone interact. energy: 0.232
local terms energy: -524.156686
where:
bonds (distance) C4'-P energy: -92.820
bonds (distance) P-C4' energy: -93.370
flat angles C4'-P-C4' energy: -102.850
flat angles P-C4'-P energy: -75.762
tors. eta vs tors. theta energy: -159.354
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: 5, replica: 4
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -1321.933747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.933747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.017905 (E_RNA)
where:
Base-Base interactions energy: -891.676
where: short stacking energy: -378.390
Base-Backbone interact. energy: -0.012
local terms energy: -431.329812
where:
bonds (distance) C4'-P energy: -84.429
bonds (distance) P-C4' energy: -90.046
flat angles C4'-P-C4' energy: -98.279
flat angles P-C4'-P energy: -62.594
tors. eta vs tors. theta energy: -95.982
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: 2
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -1243.859521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.859521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.186364 (E_RNA)
where:
Base-Base interactions energy: -871.682
where: short stacking energy: -368.474
Base-Backbone interact. energy: 3.722
local terms energy: -377.227148
where:
bonds (distance) C4'-P energy: -82.850
bonds (distance) P-C4' energy: -57.583
flat angles C4'-P-C4' energy: -87.156
flat angles P-C4'-P energy: -64.644
tors. eta vs tors. theta energy: -84.994
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: 7, replica: 9
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -1228.346589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.346589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.451193 (E_RNA)
where:
Base-Base interactions energy: -810.991
where: short stacking energy: -346.436
Base-Backbone interact. energy: -1.269
local terms energy: -417.190682
where:
bonds (distance) C4'-P energy: -78.736
bonds (distance) P-C4' energy: -80.608
flat angles C4'-P-C4' energy: -83.420
flat angles P-C4'-P energy: -65.302
tors. eta vs tors. theta energy: -109.125
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: 8, replica: 8
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -1170.078583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.078583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.467415 (E_RNA)
where:
Base-Base interactions energy: -775.014
where: short stacking energy: -350.859
Base-Backbone interact. energy: -0.977
local terms energy: -395.476932
where:
bonds (distance) C4'-P energy: -79.206
bonds (distance) P-C4' energy: -67.154
flat angles C4'-P-C4' energy: -90.629
flat angles P-C4'-P energy: -59.486
tors. eta vs tors. theta energy: -99.002
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: 9, replica: 6
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -1104.105215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.105215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.307695 (E_RNA)
where:
Base-Base interactions energy: -700.348
where: short stacking energy: -282.599
Base-Backbone interact. energy: 0.980
local terms energy: -406.939407
where:
bonds (distance) C4'-P energy: -90.138
bonds (distance) P-C4' energy: -84.689
flat angles C4'-P-C4' energy: -86.719
flat angles P-C4'-P energy: -68.145
tors. eta vs tors. theta energy: -77.248
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: 10, replica: 5
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -1056.736991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.736991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.154060 (E_RNA)
where:
Base-Base interactions energy: -724.378
where: short stacking energy: -293.643
Base-Backbone interact. energy: 1.584
local terms energy: -334.359849
where:
bonds (distance) C4'-P energy: -80.106
bonds (distance) P-C4' energy: -70.810
flat angles C4'-P-C4' energy: -69.223
flat angles P-C4'-P energy: -45.247
tors. eta vs tors. theta energy: -68.974
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: 1, replica: 10
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -1792.661363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1792.661363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1793.455244 (E_RNA)
where:
Base-Base interactions energy: -1261.079
where: short stacking energy: -531.392
Base-Backbone interact. energy: -1.083
local terms energy: -531.292607
where:
bonds (distance) C4'-P energy: -106.383
bonds (distance) P-C4' energy: -86.333
flat angles C4'-P-C4' energy: -104.170
flat angles P-C4'-P energy: -71.187
tors. eta vs tors. theta energy: -163.219
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: 1
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -1688.626636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.626636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.650467 (E_RNA)
where:
Base-Base interactions energy: -1166.710
where: short stacking energy: -512.743
Base-Backbone interact. energy: -1.651
local terms energy: -522.289872
where:
bonds (distance) C4'-P energy: -94.846
bonds (distance) P-C4' energy: -82.594
flat angles C4'-P-C4' energy: -115.603
flat angles P-C4'-P energy: -71.699
tors. eta vs tors. theta energy: -157.548
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: 3, replica: 3
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -1570.557581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1570.557581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.593871 (E_RNA)
where:
Base-Base interactions energy: -1074.544
where: short stacking energy: -456.157
Base-Backbone interact. energy: -3.044
local terms energy: -494.006172
where:
bonds (distance) C4'-P energy: -87.275
bonds (distance) P-C4' energy: -101.085
flat angles C4'-P-C4' energy: -108.502
flat angles P-C4'-P energy: -57.412
tors. eta vs tors. theta energy: -139.731
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: 4, replica: 7
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -1608.272431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1608.272431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1609.542252 (E_RNA)
where:
Base-Base interactions energy: -1118.791
where: short stacking energy: -469.495
Base-Backbone interact. energy: 2.084
local terms energy: -492.835425
where:
bonds (distance) C4'-P energy: -88.211
bonds (distance) P-C4' energy: -91.622
flat angles C4'-P-C4' energy: -103.861
flat angles P-C4'-P energy: -62.833
tors. eta vs tors. theta energy: -146.309
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: 4
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -1317.611216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.611216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.806945 (E_RNA)
where:
Base-Base interactions energy: -873.049
where: short stacking energy: -376.133
Base-Backbone interact. energy: -2.700
local terms energy: -444.057686
where:
bonds (distance) C4'-P energy: -90.110
bonds (distance) P-C4' energy: -82.991
flat angles C4'-P-C4' energy: -98.113
flat angles P-C4'-P energy: -67.927
tors. eta vs tors. theta energy: -104.916
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: 2
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -1255.489636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.489636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.303157 (E_RNA)
where:
Base-Base interactions energy: -842.884
where: short stacking energy: -380.632
Base-Backbone interact. energy: -3.014
local terms energy: -410.405589
where:
bonds (distance) C4'-P energy: -83.721
bonds (distance) P-C4' energy: -77.226
flat angles C4'-P-C4' energy: -88.769
flat angles P-C4'-P energy: -59.146
tors. eta vs tors. theta energy: -101.545
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: 7, replica: 9
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -1219.658218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.658218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.388377 (E_RNA)
where:
Base-Base interactions energy: -804.038
where: short stacking energy: -351.979
Base-Backbone interact. energy: 0.053
local terms energy: -416.403875
where:
bonds (distance) C4'-P energy: -70.342
bonds (distance) P-C4' energy: -92.275
flat angles C4'-P-C4' energy: -89.945
flat angles P-C4'-P energy: -57.680
tors. eta vs tors. theta energy: -106.161
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: 8, replica: 8
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -1137.320693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.320693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.929046 (E_RNA)
where:
Base-Base interactions energy: -742.561
where: short stacking energy: -320.538
Base-Backbone interact. energy: -1.247
local terms energy: -395.121328
where:
bonds (distance) C4'-P energy: -88.742
bonds (distance) P-C4' energy: -65.557
flat angles C4'-P-C4' energy: -92.261
flat angles P-C4'-P energy: -56.510
tors. eta vs tors. theta energy: -92.052
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: 6
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -1089.040426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.040426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.987280 (E_RNA)
where:
Base-Base interactions energy: -708.015
where: short stacking energy: -291.571
Base-Backbone interact. energy: 1.530
local terms energy: -384.502272
where:
bonds (distance) C4'-P energy: -82.098
bonds (distance) P-C4' energy: -68.875
flat angles C4'-P-C4' energy: -98.901
flat angles P-C4'-P energy: -48.268
tors. eta vs tors. theta energy: -86.359
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: 10, replica: 5
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -1073.353880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.353880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.188791 (E_RNA)
where:
Base-Base interactions energy: -681.250
where: short stacking energy: -295.458
Base-Backbone interact. energy: 0.485
local terms energy: -393.424049
where:
bonds (distance) C4'-P energy: -78.389
bonds (distance) P-C4' energy: -82.808
flat angles C4'-P-C4' energy: -105.401
flat angles P-C4'-P energy: -46.824
tors. eta vs tors. theta energy: -80.003
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: 10
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1780.507789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1780.507789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1781.352502 (E_RNA)
where:
Base-Base interactions energy: -1236.003
where: short stacking energy: -514.993
Base-Backbone interact. energy: -0.545
local terms energy: -544.804307
where:
bonds (distance) C4'-P energy: -95.359
bonds (distance) P-C4' energy: -99.259
flat angles C4'-P-C4' energy: -109.153
flat angles P-C4'-P energy: -77.598
tors. eta vs tors. theta energy: -163.435
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -1704.405798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.405798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1705.996650 (E_RNA)
where:
Base-Base interactions energy: -1163.514
where: short stacking energy: -477.399
Base-Backbone interact. energy: -0.922
local terms energy: -541.560447
where:
bonds (distance) C4'-P energy: -96.203
bonds (distance) P-C4' energy: -97.693
flat angles C4'-P-C4' energy: -116.432
flat angles P-C4'-P energy: -82.482
tors. eta vs tors. theta energy: -148.751
Dist. restrs. and SS energy: 1.591 (S_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: 421
Temperature: 1.000000
Total energy: -1583.488054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.488054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.226232 (E_RNA)
where:
Base-Base interactions energy: -1079.571
where: short stacking energy: -483.872
Base-Backbone interact. energy: -0.147
local terms energy: -504.507796
where:
bonds (distance) C4'-P energy: -77.217
bonds (distance) P-C4' energy: -97.802
flat angles C4'-P-C4' energy: -106.438
flat angles P-C4'-P energy: -73.912
tors. eta vs tors. theta energy: -149.140
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: 4, replica: 7
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -1557.635126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1557.635126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.704462 (E_RNA)
where:
Base-Base interactions energy: -1029.941
where: short stacking energy: -435.937
Base-Backbone interact. energy: -1.420
local terms energy: -528.342752
where:
bonds (distance) C4'-P energy: -92.968
bonds (distance) P-C4' energy: -103.302
flat angles C4'-P-C4' energy: -102.217
flat angles P-C4'-P energy: -77.178
tors. eta vs tors. theta energy: -152.677
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: 5, replica: 4
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -1316.158061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.158061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.617496 (E_RNA)
where:
Base-Base interactions energy: -855.726
where: short stacking energy: -365.664
Base-Backbone interact. energy: -2.434
local terms energy: -458.457544
where:
bonds (distance) C4'-P energy: -90.729
bonds (distance) P-C4' energy: -97.169
flat angles C4'-P-C4' energy: -104.621
flat angles P-C4'-P energy: -66.120
tors. eta vs tors. theta energy: -99.817
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: 6, replica: 2
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -1276.715541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.715541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.330642 (E_RNA)
where:
Base-Base interactions energy: -846.501
where: short stacking energy: -365.649
Base-Backbone interact. energy: -0.402
local terms energy: -431.428200
where:
bonds (distance) C4'-P energy: -75.922
bonds (distance) P-C4' energy: -92.651
flat angles C4'-P-C4' energy: -90.878
flat angles P-C4'-P energy: -65.190
tors. eta vs tors. theta energy: -106.787
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: 7, replica: 9
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -1187.143564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.143564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.653841 (E_RNA)
where:
Base-Base interactions energy: -777.000
where: short stacking energy: -350.164
Base-Backbone interact. energy: 1.863
local terms energy: -414.516977
where:
bonds (distance) C4'-P energy: -87.464
bonds (distance) P-C4' energy: -83.696
flat angles C4'-P-C4' energy: -94.707
flat angles P-C4'-P energy: -50.648
tors. eta vs tors. theta energy: -98.001
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: 8, replica: 6
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -1130.570599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.570599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.540537 (E_RNA)
where:
Base-Base interactions energy: -764.233
where: short stacking energy: -339.698
Base-Backbone interact. energy: 0.176
local terms energy: -368.482913
where:
bonds (distance) C4'-P energy: -68.741
bonds (distance) P-C4' energy: -74.362
flat angles C4'-P-C4' energy: -79.000
flat angles P-C4'-P energy: -62.616
tors. eta vs tors. theta energy: -83.764
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: 8
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -1102.718694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.718694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.511889 (E_RNA)
where:
Base-Base interactions energy: -735.795
where: short stacking energy: -312.867
Base-Backbone interact. energy: 4.613
local terms energy: -373.329773
where:
bonds (distance) C4'-P energy: -73.380
bonds (distance) P-C4' energy: -74.882
flat angles C4'-P-C4' energy: -93.737
flat angles P-C4'-P energy: -54.838
tors. eta vs tors. theta energy: -76.492
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: 10, replica: 5
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -1001.032972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.032972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.858111 (E_RNA)
where:
Base-Base interactions energy: -641.869
where: short stacking energy: -268.701
Base-Backbone interact. energy: -0.969
local terms energy: -362.020315
where:
bonds (distance) C4'-P energy: -70.990
bonds (distance) P-C4' energy: -71.861
flat angles C4'-P-C4' energy: -85.225
flat angles P-C4'-P energy: -66.546
tors. eta vs tors. theta energy: -67.398
Dist. restrs. and SS energy: 3.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -1783.077362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1783.077362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1783.566864 (E_RNA)
where:
Base-Base interactions energy: -1228.844
where: short stacking energy: -487.508
Base-Backbone interact. energy: -2.701
local terms energy: -552.022052
where:
bonds (distance) C4'-P energy: -95.483
bonds (distance) P-C4' energy: -99.588
flat angles C4'-P-C4' energy: -121.106
flat angles P-C4'-P energy: -75.487
tors. eta vs tors. theta energy: -160.357
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -1717.163871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1717.163871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1718.236321 (E_RNA)
where:
Base-Base interactions energy: -1196.861
where: short stacking energy: -496.730
Base-Backbone interact. energy: -1.319
local terms energy: -520.056051
where:
bonds (distance) C4'-P energy: -83.597
bonds (distance) P-C4' energy: -94.053
flat angles C4'-P-C4' energy: -111.851
flat angles P-C4'-P energy: -73.572
tors. eta vs tors. theta energy: -156.983
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: 3
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -1648.727965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1648.727965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1650.161304 (E_RNA)
where:
Base-Base interactions energy: -1141.781
where: short stacking energy: -490.628
Base-Backbone interact. energy: -2.162
local terms energy: -506.218697
where:
bonds (distance) C4'-P energy: -86.001
bonds (distance) P-C4' energy: -84.341
flat angles C4'-P-C4' energy: -106.011
flat angles P-C4'-P energy: -73.787
tors. eta vs tors. theta energy: -156.079
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: 4, replica: 7
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -1581.299005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1581.299005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.898349 (E_RNA)
where:
Base-Base interactions energy: -1088.874
where: short stacking energy: -481.571
Base-Backbone interact. energy: -0.681
local terms energy: -493.343668
where:
bonds (distance) C4'-P energy: -78.091
bonds (distance) P-C4' energy: -91.862
flat angles C4'-P-C4' energy: -101.151
flat angles P-C4'-P energy: -74.903
tors. eta vs tors. theta energy: -147.336
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: 5, replica: 4
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -1326.469576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.469576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.389498 (E_RNA)
where:
Base-Base interactions energy: -893.687
where: short stacking energy: -396.657
Base-Backbone interact. energy: 3.523
local terms energy: -437.226030
where:
bonds (distance) C4'-P energy: -88.903
bonds (distance) P-C4' energy: -82.916
flat angles C4'-P-C4' energy: -94.436
flat angles P-C4'-P energy: -54.972
tors. eta vs tors. theta energy: -116.000
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: 6, replica: 2
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -1276.618503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.618503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.979078 (E_RNA)
where:
Base-Base interactions energy: -826.407
where: short stacking energy: -366.447
Base-Backbone interact. energy: 0.373
local terms energy: -451.944970
where:
bonds (distance) C4'-P energy: -92.185
bonds (distance) P-C4' energy: -85.145
flat angles C4'-P-C4' energy: -88.711
flat angles P-C4'-P energy: -70.335
tors. eta vs tors. theta energy: -115.569
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -1222.234384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.234384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.710054 (E_RNA)
where:
Base-Base interactions energy: -821.869
where: short stacking energy: -354.055
Base-Backbone interact. energy: -0.746
local terms energy: -401.095025
where:
bonds (distance) C4'-P energy: -76.972
bonds (distance) P-C4' energy: -92.731
flat angles C4'-P-C4' energy: -92.939
flat angles P-C4'-P energy: -53.725
tors. eta vs tors. theta energy: -84.728
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: 8, replica: 9
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -1143.052680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.052680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.569012 (E_RNA)
where:
Base-Base interactions energy: -771.903
where: short stacking energy: -308.443
Base-Backbone interact. energy: -1.854
local terms energy: -371.812412
where:
bonds (distance) C4'-P energy: -72.316
bonds (distance) P-C4' energy: -86.563
flat angles C4'-P-C4' energy: -76.903
flat angles P-C4'-P energy: -53.045
tors. eta vs tors. theta energy: -82.985
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: 8
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -1091.722484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.722484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.812388 (E_RNA)
where:
Base-Base interactions energy: -741.151
where: short stacking energy: -298.586
Base-Backbone interact. energy: -1.078
local terms energy: -351.582868
where:
bonds (distance) C4'-P energy: -65.995
bonds (distance) P-C4' energy: -88.557
flat angles C4'-P-C4' energy: -74.774
flat angles P-C4'-P energy: -45.713
tors. eta vs tors. theta energy: -76.543
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: 10, replica: 5
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -1011.736688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.736688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.124236 (E_RNA)
where:
Base-Base interactions energy: -675.955
where: short stacking energy: -300.799
Base-Backbone interact. energy: -1.905
local terms energy: -335.265062
where:
bonds (distance) C4'-P energy: -62.700
bonds (distance) P-C4' energy: -83.098
flat angles C4'-P-C4' energy: -75.034
flat angles P-C4'-P energy: -43.258
tors. eta vs tors. theta energy: -71.176
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: 1, replica: 10
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -1757.323224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1757.323224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1758.494845 (E_RNA)
where:
Base-Base interactions energy: -1212.176
where: short stacking energy: -496.645
Base-Backbone interact. energy: -6.338
local terms energy: -539.980192
where:
bonds (distance) C4'-P energy: -94.361
bonds (distance) P-C4' energy: -98.746
flat angles C4'-P-C4' energy: -112.916
flat angles P-C4'-P energy: -72.750
tors. eta vs tors. theta energy: -161.207
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: 1
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -1691.678994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1691.678994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.142484 (E_RNA)
where:
Base-Base interactions energy: -1170.748
where: short stacking energy: -503.415
Base-Backbone interact. energy: 1.561
local terms energy: -523.954589
where:
bonds (distance) C4'-P energy: -90.304
bonds (distance) P-C4' energy: -95.980
flat angles C4'-P-C4' energy: -113.976
flat angles P-C4'-P energy: -70.346
tors. eta vs tors. theta energy: -153.347
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -1628.733431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.733431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.113901 (E_RNA)
where:
Base-Base interactions energy: -1132.518
where: short stacking energy: -508.788
Base-Backbone interact. energy: -0.810
local terms energy: -496.786130
where:
bonds (distance) C4'-P energy: -92.970
bonds (distance) P-C4' energy: -86.863
flat angles C4'-P-C4' energy: -101.547
flat angles P-C4'-P energy: -58.732
tors. eta vs tors. theta energy: -156.675
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: 7
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -1518.801211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.801211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.090246 (E_RNA)
where:
Base-Base interactions energy: -1039.181
where: short stacking energy: -450.632
Base-Backbone interact. energy: -1.770
local terms energy: -479.139591
where:
bonds (distance) C4'-P energy: -84.243
bonds (distance) P-C4' energy: -87.989
flat angles C4'-P-C4' energy: -99.241
flat angles P-C4'-P energy: -70.416
tors. eta vs tors. theta energy: -137.251
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: 423
Temperature: 1.100000
Total energy: -1326.679021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.679021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.275710 (E_RNA)
where:
Base-Base interactions energy: -867.687
where: short stacking energy: -397.567
Base-Backbone interact. energy: -2.137
local terms energy: -459.452053
where:
bonds (distance) C4'-P energy: -91.988
bonds (distance) P-C4' energy: -86.895
flat angles C4'-P-C4' energy: -108.056
flat angles P-C4'-P energy: -56.615
tors. eta vs tors. theta energy: -115.898
Dist. restrs. and SS energy: 2.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -1274.372766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.372766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.813009 (E_RNA)
where:
Base-Base interactions energy: -862.213
where: short stacking energy: -362.363
Base-Backbone interact. energy: -2.062
local terms energy: -411.537672
where:
bonds (distance) C4'-P energy: -85.543
bonds (distance) P-C4' energy: -84.590
flat angles C4'-P-C4' energy: -86.009
flat angles P-C4'-P energy: -55.092
tors. eta vs tors. theta energy: -100.304
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: 7, replica: 6
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -1207.569900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.569900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.503501 (E_RNA)
where:
Base-Base interactions energy: -800.197
where: short stacking energy: -332.702
Base-Backbone interact. energy: 3.066
local terms energy: -412.372117
where:
bonds (distance) C4'-P energy: -76.509
bonds (distance) P-C4' energy: -97.985
flat angles C4'-P-C4' energy: -103.222
flat angles P-C4'-P energy: -57.073
tors. eta vs tors. theta energy: -77.584
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: 8, replica: 9
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -1161.524978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.524978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.833690 (E_RNA)
where:
Base-Base interactions energy: -761.081
where: short stacking energy: -334.469
Base-Backbone interact. energy: 1.422
local terms energy: -403.174889
where:
bonds (distance) C4'-P energy: -86.230
bonds (distance) P-C4' energy: -82.502
flat angles C4'-P-C4' energy: -89.897
flat angles P-C4'-P energy: -53.111
tors. eta vs tors. theta energy: -91.434
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: 9, replica: 8
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -1080.129758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.129758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.713013 (E_RNA)
where:
Base-Base interactions energy: -719.761
where: short stacking energy: -305.188
Base-Backbone interact. energy: 5.185
local terms energy: -367.137247
where:
bonds (distance) C4'-P energy: -75.016
bonds (distance) P-C4' energy: -75.628
flat angles C4'-P-C4' energy: -76.016
flat angles P-C4'-P energy: -67.556
tors. eta vs tors. theta energy: -72.920
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: 10, replica: 5
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -1038.827316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.827316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.475536 (E_RNA)
where:
Base-Base interactions energy: -695.735
where: short stacking energy: -291.857
Base-Backbone interact. energy: -1.943
local terms energy: -341.797900
where:
bonds (distance) C4'-P energy: -66.917
bonds (distance) P-C4' energy: -77.367
flat angles C4'-P-C4' energy: -75.128
flat angles P-C4'-P energy: -52.088
tors. eta vs tors. theta energy: -70.298
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: 1, replica: 10
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -1765.460142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1765.460142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1766.132037 (E_RNA)
where:
Base-Base interactions energy: -1213.644
where: short stacking energy: -490.491
Base-Backbone interact. energy: -3.529
local terms energy: -548.959010
where:
bonds (distance) C4'-P energy: -106.811
bonds (distance) P-C4' energy: -95.470
flat angles C4'-P-C4' energy: -110.150
flat angles P-C4'-P energy: -75.407
tors. eta vs tors. theta energy: -161.122
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -1712.539206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1712.539206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1713.329881 (E_RNA)
where:
Base-Base interactions energy: -1155.688
where: short stacking energy: -493.223
Base-Backbone interact. energy: -1.941
local terms energy: -555.700109
where:
bonds (distance) C4'-P energy: -100.167
bonds (distance) P-C4' energy: -101.051
flat angles C4'-P-C4' energy: -104.384
flat angles P-C4'-P energy: -84.511
tors. eta vs tors. theta energy: -165.587
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -1654.087668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.087668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.916601 (E_RNA)
where:
Base-Base interactions energy: -1146.721
where: short stacking energy: -487.808
Base-Backbone interact. energy: 2.763
local terms energy: -511.959055
where:
bonds (distance) C4'-P energy: -91.256
bonds (distance) P-C4' energy: -81.769
flat angles C4'-P-C4' energy: -111.706
flat angles P-C4'-P energy: -74.250
tors. eta vs tors. theta energy: -152.978
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: 4, replica: 7
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -1537.969581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1537.969581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1540.083439 (E_RNA)
where:
Base-Base interactions energy: -1033.329
where: short stacking energy: -450.988
Base-Backbone interact. energy: -3.221
local terms energy: -503.532600
where:
bonds (distance) C4'-P energy: -85.952
bonds (distance) P-C4' energy: -90.185
flat angles C4'-P-C4' energy: -110.415
flat angles P-C4'-P energy: -75.227
tors. eta vs tors. theta energy: -141.754
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: 5, replica: 4
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -1318.299013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.299013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.699180 (E_RNA)
where:
Base-Base interactions energy: -883.412
where: short stacking energy: -367.942
Base-Backbone interact. energy: -2.054
local terms energy: -434.232987
where:
bonds (distance) C4'-P energy: -90.230
bonds (distance) P-C4' energy: -85.794
flat angles C4'-P-C4' energy: -95.485
flat angles P-C4'-P energy: -62.495
tors. eta vs tors. theta energy: -100.229
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: 6, replica: 2
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -1258.300028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.300028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.439144 (E_RNA)
where:
Base-Base interactions energy: -839.195
where: short stacking energy: -370.627
Base-Backbone interact. energy: -2.807
local terms energy: -417.436507
where:
bonds (distance) C4'-P energy: -79.517
bonds (distance) P-C4' energy: -82.557
flat angles C4'-P-C4' energy: -94.339
flat angles P-C4'-P energy: -57.691
tors. eta vs tors. theta energy: -103.334
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: 7, replica: 6
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -1229.867147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.867147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.870447 (E_RNA)
where:
Base-Base interactions energy: -807.677
where: short stacking energy: -370.530
Base-Backbone interact. energy: 1.511
local terms energy: -425.704123
where:
bonds (distance) C4'-P energy: -90.929
bonds (distance) P-C4' energy: -85.975
flat angles C4'-P-C4' energy: -95.325
flat angles P-C4'-P energy: -52.616
tors. eta vs tors. theta energy: -100.860
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: 8, replica: 9
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -1159.759754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.759754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.068103 (E_RNA)
where:
Base-Base interactions energy: -764.073
where: short stacking energy: -337.951
Base-Backbone interact. energy: -1.250
local terms energy: -395.745033
where:
bonds (distance) C4'-P energy: -75.893
bonds (distance) P-C4' energy: -76.519
flat angles C4'-P-C4' energy: -79.319
flat angles P-C4'-P energy: -66.020
tors. eta vs tors. theta energy: -97.995
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: 9, replica: 8
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -1116.678821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.678821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.109057 (E_RNA)
where:
Base-Base interactions energy: -720.957
where: short stacking energy: -322.742
Base-Backbone interact. energy: 3.732
local terms energy: -400.883323
where:
bonds (distance) C4'-P energy: -86.725
bonds (distance) P-C4' energy: -81.495
flat angles C4'-P-C4' energy: -86.718
flat angles P-C4'-P energy: -58.730
tors. eta vs tors. theta energy: -87.215
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: 10, replica: 5
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -1028.640424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.640424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.744637 (E_RNA)
where:
Base-Base interactions energy: -681.830
where: short stacking energy: -280.052
Base-Backbone interact. energy: -2.002
local terms energy: -345.912772
where:
bonds (distance) C4'-P energy: -89.109
bonds (distance) P-C4' energy: -87.529
flat angles C4'-P-C4' energy: -71.107
flat angles P-C4'-P energy: -36.091
tors. eta vs tors. theta energy: -62.077
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: 1, replica: 10
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -1768.523784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1768.523784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1769.145779 (E_RNA)
where:
Base-Base interactions energy: -1224.954
where: short stacking energy: -503.075
Base-Backbone interact. energy: -2.764
local terms energy: -541.428342
where:
bonds (distance) C4'-P energy: -86.783
bonds (distance) P-C4' energy: -108.103
flat angles C4'-P-C4' energy: -108.798
flat angles P-C4'-P energy: -74.386
tors. eta vs tors. theta energy: -163.358
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: 2, replica: 1
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -1662.277227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.277227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1663.151171 (E_RNA)
where:
Base-Base interactions energy: -1140.894
where: short stacking energy: -477.999
Base-Backbone interact. energy: -0.125
local terms energy: -522.131871
where:
bonds (distance) C4'-P energy: -89.394
bonds (distance) P-C4' energy: -86.305
flat angles C4'-P-C4' energy: -112.498
flat angles P-C4'-P energy: -78.309
tors. eta vs tors. theta energy: -155.625
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -1646.412124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1646.412124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.920574 (E_RNA)
where:
Base-Base interactions energy: -1130.412
where: short stacking energy: -485.367
Base-Backbone interact. energy: -2.875
local terms energy: -513.633262
where:
bonds (distance) C4'-P energy: -94.201
bonds (distance) P-C4' energy: -106.236
flat angles C4'-P-C4' energy: -103.586
flat angles P-C4'-P energy: -55.643
tors. eta vs tors. theta energy: -153.968
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: 7
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -1559.969451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.969451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1560.779731 (E_RNA)
where:
Base-Base interactions energy: -1047.484
where: short stacking energy: -461.830
Base-Backbone interact. energy: -1.558
local terms energy: -511.737764
where:
bonds (distance) C4'-P energy: -93.999
bonds (distance) P-C4' energy: -88.991
flat angles C4'-P-C4' energy: -93.416
flat angles P-C4'-P energy: -79.790
tors. eta vs tors. theta energy: -155.542
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: 4
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -1316.658485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.658485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.564643 (E_RNA)
where:
Base-Base interactions energy: -875.314
where: short stacking energy: -377.792
Base-Backbone interact. energy: -2.103
local terms energy: -440.147969
where:
bonds (distance) C4'-P energy: -87.512
bonds (distance) P-C4' energy: -82.346
flat angles C4'-P-C4' energy: -97.866
flat angles P-C4'-P energy: -69.634
tors. eta vs tors. theta energy: -102.790
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: 6, replica: 2
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -1263.467077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.467077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.505891 (E_RNA)
where:
Base-Base interactions energy: -836.069
where: short stacking energy: -357.514
Base-Backbone interact. energy: -2.728
local terms energy: -425.708072
where:
bonds (distance) C4'-P energy: -88.633
bonds (distance) P-C4' energy: -87.642
flat angles C4'-P-C4' energy: -101.877
flat angles P-C4'-P energy: -57.881
tors. eta vs tors. theta energy: -89.675
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: 7, replica: 6
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -1195.978302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.978302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.560311 (E_RNA)
where:
Base-Base interactions energy: -793.964
where: short stacking energy: -344.063
Base-Backbone interact. energy: -0.622
local terms energy: -402.973692
where:
bonds (distance) C4'-P energy: -82.361
bonds (distance) P-C4' energy: -77.117
flat angles C4'-P-C4' energy: -91.384
flat angles P-C4'-P energy: -57.695
tors. eta vs tors. theta energy: -94.417
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -1136.711256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.711256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.940950 (E_RNA)
where:
Base-Base interactions energy: -739.645
where: short stacking energy: -325.564
Base-Backbone interact. energy: 0.803
local terms energy: -399.098999
where:
bonds (distance) C4'-P energy: -76.349
bonds (distance) P-C4' energy: -84.756
flat angles C4'-P-C4' energy: -83.019
flat angles P-C4'-P energy: -52.348
tors. eta vs tors. theta energy: -102.626
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: 9, replica: 8
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -1102.831263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.831263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.505909 (E_RNA)
where:
Base-Base interactions energy: -743.345
where: short stacking energy: -336.495
Base-Backbone interact. energy: 0.572
local terms energy: -361.733126
where:
bonds (distance) C4'-P energy: -69.930
bonds (distance) P-C4' energy: -72.428
flat angles C4'-P-C4' energy: -86.117
flat angles P-C4'-P energy: -51.217
tors. eta vs tors. theta energy: -82.041
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: 10, replica: 5
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -1019.534256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.534256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.673450 (E_RNA)
where:
Base-Base interactions energy: -673.871
where: short stacking energy: -263.213
Base-Backbone interact. energy: -1.637
local terms energy: -345.165336
where:
bonds (distance) C4'-P energy: -68.059
bonds (distance) P-C4' energy: -92.214
flat angles C4'-P-C4' energy: -81.765
flat angles P-C4'-P energy: -41.251
tors. eta vs tors. theta energy: -61.877
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: 1, replica: 10
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -1771.979812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1771.979812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1772.854758 (E_RNA)
where:
Base-Base interactions energy: -1240.126
where: short stacking energy: -504.846
Base-Backbone interact. energy: -2.932
local terms energy: -529.797238
where:
bonds (distance) C4'-P energy: -93.463
bonds (distance) P-C4' energy: -89.877
flat angles C4'-P-C4' energy: -110.815
flat angles P-C4'-P energy: -75.859
tors. eta vs tors. theta energy: -159.782
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: 1
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -1693.186934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1693.186934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1694.497573 (E_RNA)
where:
Base-Base interactions energy: -1166.266
where: short stacking energy: -492.550
Base-Backbone interact. energy: -1.304
local terms energy: -526.927608
where:
bonds (distance) C4'-P energy: -104.485
bonds (distance) P-C4' energy: -99.470
flat angles C4'-P-C4' energy: -98.743
flat angles P-C4'-P energy: -69.732
tors. eta vs tors. theta energy: -154.497
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: 3, replica: 3
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -1629.720778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1629.720778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.753282 (E_RNA)
where:
Base-Base interactions energy: -1126.639
where: short stacking energy: -491.069
Base-Backbone interact. energy: -0.217
local terms energy: -503.897545
where:
bonds (distance) C4'-P energy: -78.306
bonds (distance) P-C4' energy: -95.374
flat angles C4'-P-C4' energy: -100.058
flat angles P-C4'-P energy: -74.716
tors. eta vs tors. theta energy: -155.444
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: 7
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -1583.304789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1583.304789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1584.314713 (E_RNA)
where:
Base-Base interactions energy: -1091.425
where: short stacking energy: -474.071
Base-Backbone interact. energy: -1.773
local terms energy: -491.117301
where:
bonds (distance) C4'-P energy: -79.831
bonds (distance) P-C4' energy: -80.121
flat angles C4'-P-C4' energy: -104.775
flat angles P-C4'-P energy: -79.080
tors. eta vs tors. theta energy: -147.310
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: 2
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -1336.450428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.450428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.236598 (E_RNA)
where:
Base-Base interactions energy: -893.999
where: short stacking energy: -396.023
Base-Backbone interact. energy: 0.634
local terms energy: -444.871862
where:
bonds (distance) C4'-P energy: -76.627
bonds (distance) P-C4' energy: -82.172
flat angles C4'-P-C4' energy: -98.222
flat angles P-C4'-P energy: -66.160
tors. eta vs tors. theta energy: -121.691
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: 6, replica: 4
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -1255.272033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.272033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.364996 (E_RNA)
where:
Base-Base interactions energy: -853.868
where: short stacking energy: -372.400
Base-Backbone interact. energy: -2.161
local terms energy: -401.336707
where:
bonds (distance) C4'-P energy: -85.620
bonds (distance) P-C4' energy: -73.110
flat angles C4'-P-C4' energy: -85.320
flat angles P-C4'-P energy: -49.173
tors. eta vs tors. theta energy: -108.113
Dist. restrs. and SS energy: 2.093 (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: 6
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -1227.226688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.226688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.364240 (E_RNA)
where:
Base-Base interactions energy: -807.979
where: short stacking energy: -338.828
Base-Backbone interact. energy: -1.839
local terms energy: -418.545445
where:
bonds (distance) C4'-P energy: -81.630
bonds (distance) P-C4' energy: -79.833
flat angles C4'-P-C4' energy: -95.033
flat angles P-C4'-P energy: -69.743
tors. eta vs tors. theta energy: -92.307
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: 8, replica: 9
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -1140.135552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.135552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.240736 (E_RNA)
where:
Base-Base interactions energy: -761.288
where: short stacking energy: -312.349
Base-Backbone interact. energy: -0.848
local terms energy: -380.103937
where:
bonds (distance) C4'-P energy: -79.984
bonds (distance) P-C4' energy: -82.280
flat angles C4'-P-C4' energy: -83.933
flat angles P-C4'-P energy: -55.337
tors. eta vs tors. theta energy: -78.569
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -1117.575190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.575190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.120392 (E_RNA)
where:
Base-Base interactions energy: -742.298
where: short stacking energy: -325.770
Base-Backbone interact. energy: 2.707
local terms energy: -378.528785
where:
bonds (distance) C4'-P energy: -79.152
bonds (distance) P-C4' energy: -67.458
flat angles C4'-P-C4' energy: -86.055
flat angles P-C4'-P energy: -60.856
tors. eta vs tors. theta energy: -85.007
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: 10, replica: 5
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -1006.273900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.273900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.575563 (E_RNA)
where:
Base-Base interactions energy: -650.190
where: short stacking energy: -285.554
Base-Backbone interact. energy: 3.980
local terms energy: -361.364991
where:
bonds (distance) C4'-P energy: -78.269
bonds (distance) P-C4' energy: -92.248
flat angles C4'-P-C4' energy: -79.669
flat angles P-C4'-P energy: -47.450
tors. eta vs tors. theta energy: -63.729
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: 10
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -1764.360248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1764.360248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1765.808180 (E_RNA)
where:
Base-Base interactions energy: -1220.398
where: short stacking energy: -496.233
Base-Backbone interact. energy: -3.228
local terms energy: -542.182073
where:
bonds (distance) C4'-P energy: -92.350
bonds (distance) P-C4' energy: -96.645
flat angles C4'-P-C4' energy: -113.710
flat angles P-C4'-P energy: -81.488
tors. eta vs tors. theta energy: -157.990
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: 2, replica: 1
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -1681.908378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.908378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1684.059746 (E_RNA)
where:
Base-Base interactions energy: -1158.123
where: short stacking energy: -507.589
Base-Backbone interact. energy: -1.352
local terms energy: -524.584773
where:
bonds (distance) C4'-P energy: -97.729
bonds (distance) P-C4' energy: -85.708
flat angles C4'-P-C4' energy: -115.395
flat angles P-C4'-P energy: -68.268
tors. eta vs tors. theta energy: -157.485
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: 3, replica: 3
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -1595.584189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1595.584189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.363268 (E_RNA)
where:
Base-Base interactions energy: -1103.932
where: short stacking energy: -480.407
Base-Backbone interact. energy: 1.339
local terms energy: -493.769796
where:
bonds (distance) C4'-P energy: -90.172
bonds (distance) P-C4' energy: -88.006
flat angles C4'-P-C4' energy: -99.091
flat angles P-C4'-P energy: -66.559
tors. eta vs tors. theta energy: -149.942
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: 7
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -1572.443304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1572.443304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.990176 (E_RNA)
where:
Base-Base interactions energy: -1072.275
where: short stacking energy: -456.557
Base-Backbone interact. energy: -0.712
local terms energy: -501.003259
where:
bonds (distance) C4'-P energy: -96.297
bonds (distance) P-C4' energy: -95.549
flat angles C4'-P-C4' energy: -100.692
flat angles P-C4'-P energy: -67.877
tors. eta vs tors. theta energy: -140.588
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: 5, replica: 2
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -1350.393347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.393347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.006827 (E_RNA)
where:
Base-Base interactions energy: -887.759
where: short stacking energy: -378.407
Base-Backbone interact. energy: 0.112
local terms energy: -463.360477
where:
bonds (distance) C4'-P energy: -90.299
bonds (distance) P-C4' energy: -94.183
flat angles C4'-P-C4' energy: -84.962
flat angles P-C4'-P energy: -75.112
tors. eta vs tors. theta energy: -118.804
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: 4
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -1256.214929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.214929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.767317 (E_RNA)
where:
Base-Base interactions energy: -845.925
where: short stacking energy: -357.623
Base-Backbone interact. energy: -1.048
local terms energy: -410.793813
where:
bonds (distance) C4'-P energy: -78.244
bonds (distance) P-C4' energy: -80.640
flat angles C4'-P-C4' energy: -93.219
flat angles P-C4'-P energy: -57.988
tors. eta vs tors. theta energy: -100.703
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: 7, replica: 6
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -1189.659787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.659787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.834758 (E_RNA)
where:
Base-Base interactions energy: -762.301
where: short stacking energy: -312.072
Base-Backbone interact. energy: -1.405
local terms energy: -427.128479
where:
bonds (distance) C4'-P energy: -93.024
bonds (distance) P-C4' energy: -92.605
flat angles C4'-P-C4' energy: -96.114
flat angles P-C4'-P energy: -57.424
tors. eta vs tors. theta energy: -87.961
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: 8, replica: 8
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -1137.447848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.447848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.878599 (E_RNA)
where:
Base-Base interactions energy: -743.249
where: short stacking energy: -324.214
Base-Backbone interact. energy: -1.550
local terms energy: -394.079341
where:
bonds (distance) C4'-P energy: -90.999
bonds (distance) P-C4' energy: -76.703
flat angles C4'-P-C4' energy: -94.861
flat angles P-C4'-P energy: -46.978
tors. eta vs tors. theta energy: -84.539
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: 9
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -1112.320711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.320711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.612649 (E_RNA)
where:
Base-Base interactions energy: -742.344
where: short stacking energy: -328.988
Base-Backbone interact. energy: -0.407
local terms energy: -373.861772
where:
bonds (distance) C4'-P energy: -84.093
bonds (distance) P-C4' energy: -78.444
flat angles C4'-P-C4' energy: -79.891
flat angles P-C4'-P energy: -49.955
tors. eta vs tors. theta energy: -81.479
Dist. restrs. and SS energy: 4.292 (S_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: 427
Temperature: 1.350000
Total energy: -988.980559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.980559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.937246 (E_RNA)
where:
Base-Base interactions energy: -637.065
where: short stacking energy: -269.467
Base-Backbone interact. energy: -0.146
local terms energy: -353.726417
where:
bonds (distance) C4'-P energy: -82.553
bonds (distance) P-C4' energy: -87.806
flat angles C4'-P-C4' energy: -85.885
flat angles P-C4'-P energy: -30.853
tors. eta vs tors. theta energy: -66.629
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: 1, replica: 10
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -1756.295405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1756.295405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1757.082389 (E_RNA)
where:
Base-Base interactions energy: -1224.349
where: short stacking energy: -491.687
Base-Backbone interact. energy: -3.960
local terms energy: -528.774089
where:
bonds (distance) C4'-P energy: -99.556
bonds (distance) P-C4' energy: -79.201
flat angles C4'-P-C4' energy: -110.358
flat angles P-C4'-P energy: -75.520
tors. eta vs tors. theta energy: -164.139
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: 1
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -1694.004572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1694.004572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1695.431452 (E_RNA)
where:
Base-Base interactions energy: -1156.092
where: short stacking energy: -512.117
Base-Backbone interact. energy: -0.900
local terms energy: -538.439733
where:
bonds (distance) C4'-P energy: -88.302
bonds (distance) P-C4' energy: -96.735
flat angles C4'-P-C4' energy: -113.144
flat angles P-C4'-P energy: -78.319
tors. eta vs tors. theta energy: -161.939
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: 3
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -1586.434930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.434930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1587.615358 (E_RNA)
where:
Base-Base interactions energy: -1082.259
where: short stacking energy: -467.861
Base-Backbone interact. energy: -1.021
local terms energy: -504.335346
where:
bonds (distance) C4'-P energy: -94.572
bonds (distance) P-C4' energy: -86.019
flat angles C4'-P-C4' energy: -108.216
flat angles P-C4'-P energy: -71.712
tors. eta vs tors. theta energy: -143.817
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: 7
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -1543.064004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1543.064004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.972411 (E_RNA)
where:
Base-Base interactions energy: -1020.400
where: short stacking energy: -448.936
Base-Backbone interact. energy: -2.558
local terms energy: -522.014544
where:
bonds (distance) C4'-P energy: -96.821
bonds (distance) P-C4' energy: -88.222
flat angles C4'-P-C4' energy: -111.872
flat angles P-C4'-P energy: -72.667
tors. eta vs tors. theta energy: -152.432
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: 5, replica: 2
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -1343.163194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.163194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.208638 (E_RNA)
where:
Base-Base interactions energy: -891.946
where: short stacking energy: -370.931
Base-Backbone interact. energy: -2.697
local terms energy: -449.565987
where:
bonds (distance) C4'-P energy: -81.889
bonds (distance) P-C4' energy: -88.428
flat angles C4'-P-C4' energy: -105.480
flat angles P-C4'-P energy: -55.828
tors. eta vs tors. theta energy: -117.942
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -1267.618245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.618245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.051530 (E_RNA)
where:
Base-Base interactions energy: -846.480
where: short stacking energy: -351.656
Base-Backbone interact. energy: -0.425
local terms energy: -422.146794
where:
bonds (distance) C4'-P energy: -80.457
bonds (distance) P-C4' energy: -81.956
flat angles C4'-P-C4' energy: -98.253
flat angles P-C4'-P energy: -54.724
tors. eta vs tors. theta energy: -106.755
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: 7, replica: 6
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -1184.951062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.951062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.664806 (E_RNA)
where:
Base-Base interactions energy: -796.536
where: short stacking energy: -329.704
Base-Backbone interact. energy: -1.463
local terms energy: -388.665099
where:
bonds (distance) C4'-P energy: -85.881
bonds (distance) P-C4' energy: -85.193
flat angles C4'-P-C4' energy: -82.496
flat angles P-C4'-P energy: -57.683
tors. eta vs tors. theta energy: -77.413
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: 8, replica: 8
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -1103.283984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.283984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.819561 (E_RNA)
where:
Base-Base interactions energy: -732.839
where: short stacking energy: -321.992
Base-Backbone interact. energy: -1.264
local terms energy: -370.716769
where:
bonds (distance) C4'-P energy: -74.620
bonds (distance) P-C4' energy: -71.459
flat angles C4'-P-C4' energy: -94.197
flat angles P-C4'-P energy: -53.277
tors. eta vs tors. theta energy: -77.163
Dist. restrs. and SS energy: 1.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -1112.133087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.133087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.659067 (E_RNA)
where:
Base-Base interactions energy: -766.680
where: short stacking energy: -332.279
Base-Backbone interact. energy: -2.459
local terms energy: -344.519419
where:
bonds (distance) C4'-P energy: -53.628
bonds (distance) P-C4' energy: -82.769
flat angles C4'-P-C4' energy: -72.429
flat angles P-C4'-P energy: -49.190
tors. eta vs tors. theta energy: -86.503
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -992.552661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.552661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.210957 (E_RNA)
where:
Base-Base interactions energy: -651.059
where: short stacking energy: -256.995
Base-Backbone interact. energy: 5.883
local terms energy: -349.034335
where:
bonds (distance) C4'-P energy: -84.026
bonds (distance) P-C4' energy: -69.098
flat angles C4'-P-C4' energy: -78.949
flat angles P-C4'-P energy: -58.673
tors. eta vs tors. theta energy: -58.289
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: 1, replica: 10
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -1762.764889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1762.764889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1763.152193 (E_RNA)
where:
Base-Base interactions energy: -1246.730
where: short stacking energy: -512.426
Base-Backbone interact. energy: -3.420
local terms energy: -513.002269
where:
bonds (distance) C4'-P energy: -78.637
bonds (distance) P-C4' energy: -92.123
flat angles C4'-P-C4' energy: -117.258
flat angles P-C4'-P energy: -71.873
tors. eta vs tors. theta energy: -153.112
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -1703.269849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.269849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.399996 (E_RNA)
where:
Base-Base interactions energy: -1163.609
where: short stacking energy: -496.053
Base-Backbone interact. energy: -1.322
local terms energy: -539.468916
where:
bonds (distance) C4'-P energy: -94.105
bonds (distance) P-C4' energy: -93.561
flat angles C4'-P-C4' energy: -110.361
flat angles P-C4'-P energy: -80.907
tors. eta vs tors. theta energy: -160.534
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: 3
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -1581.052482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1581.052482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1581.886293 (E_RNA)
where:
Base-Base interactions energy: -1094.490
where: short stacking energy: -466.371
Base-Backbone interact. energy: -1.258
local terms energy: -486.138489
where:
bonds (distance) C4'-P energy: -91.737
bonds (distance) P-C4' energy: -75.135
flat angles C4'-P-C4' energy: -114.273
flat angles P-C4'-P energy: -70.764
tors. eta vs tors. theta energy: -134.229
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: 7
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -1544.108812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1544.108812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.813771 (E_RNA)
where:
Base-Base interactions energy: -1051.550
where: short stacking energy: -468.741
Base-Backbone interact. energy: -1.718
local terms energy: -491.545881
where:
bonds (distance) C4'-P energy: -89.454
bonds (distance) P-C4' energy: -79.221
flat angles C4'-P-C4' energy: -107.963
flat angles P-C4'-P energy: -74.864
tors. eta vs tors. theta energy: -140.045
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: 2
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -1345.764409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.764409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.162832 (E_RNA)
where:
Base-Base interactions energy: -882.226
where: short stacking energy: -409.497
Base-Backbone interact. energy: 0.993
local terms energy: -465.929988
where:
bonds (distance) C4'-P energy: -74.398
bonds (distance) P-C4' energy: -97.815
flat angles C4'-P-C4' energy: -100.221
flat angles P-C4'-P energy: -79.430
tors. eta vs tors. theta energy: -114.065
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: 6, replica: 4
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -1267.461890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.461890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.865063 (E_RNA)
where:
Base-Base interactions energy: -838.090
where: short stacking energy: -347.217
Base-Backbone interact. energy: -0.018
local terms energy: -430.757394
where:
bonds (distance) C4'-P energy: -75.856
bonds (distance) P-C4' energy: -86.615
flat angles C4'-P-C4' energy: -91.081
flat angles P-C4'-P energy: -76.697
tors. eta vs tors. theta energy: -100.508
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: 6
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -1225.580028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.580028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.144657 (E_RNA)
where:
Base-Base interactions energy: -798.887
where: short stacking energy: -346.249
Base-Backbone interact. energy: -0.729
local terms energy: -427.528600
where:
bonds (distance) C4'-P energy: -87.493
bonds (distance) P-C4' energy: -94.636
flat angles C4'-P-C4' energy: -85.194
flat angles P-C4'-P energy: -71.421
tors. eta vs tors. theta energy: -88.784
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: 9
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -1144.615039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.615039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.154463 (E_RNA)
where:
Base-Base interactions energy: -760.442
where: short stacking energy: -318.406
Base-Backbone interact. energy: -0.935
local terms energy: -386.777258
where:
bonds (distance) C4'-P energy: -70.549
bonds (distance) P-C4' energy: -90.928
flat angles C4'-P-C4' energy: -84.986
flat angles P-C4'-P energy: -53.732
tors. eta vs tors. theta energy: -86.583
Dist. restrs. and SS energy: 3.539 (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: 8
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -1068.761542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.761542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.489016 (E_RNA)
where:
Base-Base interactions energy: -732.258
where: short stacking energy: -312.813
Base-Backbone interact. energy: -0.634
local terms energy: -337.597362
where:
bonds (distance) C4'-P energy: -74.871
bonds (distance) P-C4' energy: -62.810
flat angles C4'-P-C4' energy: -75.090
flat angles P-C4'-P energy: -51.430
tors. eta vs tors. theta energy: -73.396
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: 10, replica: 5
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -1008.265785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.265785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.727104 (E_RNA)
where:
Base-Base interactions energy: -645.577
where: short stacking energy: -275.707
Base-Backbone interact. energy: -2.487
local terms energy: -361.662537
where:
bonds (distance) C4'-P energy: -77.071
bonds (distance) P-C4' energy: -74.506
flat angles C4'-P-C4' energy: -89.531
flat angles P-C4'-P energy: -45.477
tors. eta vs tors. theta energy: -75.078
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: 1, replica: 10
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -1751.165997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1751.165997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1752.133817 (E_RNA)
where:
Base-Base interactions energy: -1211.217
where: short stacking energy: -505.770
Base-Backbone interact. energy: -3.925
local terms energy: -536.991449
where:
bonds (distance) C4'-P energy: -96.456
bonds (distance) P-C4' energy: -98.360
flat angles C4'-P-C4' energy: -105.407
flat angles P-C4'-P energy: -74.674
tors. eta vs tors. theta energy: -162.095
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -1709.501397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.501397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1711.034333 (E_RNA)
where:
Base-Base interactions energy: -1175.872
where: short stacking energy: -493.100
Base-Backbone interact. energy: -0.785
local terms energy: -534.377579
where:
bonds (distance) C4'-P energy: -102.264
bonds (distance) P-C4' energy: -95.016
flat angles C4'-P-C4' energy: -113.137
flat angles P-C4'-P energy: -68.912
tors. eta vs tors. theta energy: -155.048
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: 3, replica: 3
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -1586.681731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.681731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.188340 (E_RNA)
where:
Base-Base interactions energy: -1084.888
where: short stacking energy: -481.483
Base-Backbone interact. energy: -1.474
local terms energy: -501.826083
where:
bonds (distance) C4'-P energy: -94.698
bonds (distance) P-C4' energy: -85.021
flat angles C4'-P-C4' energy: -100.163
flat angles P-C4'-P energy: -75.623
tors. eta vs tors. theta energy: -146.321
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: 4, replica: 7
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -1539.356644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.356644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.008729 (E_RNA)
where:
Base-Base interactions energy: -1036.276
where: short stacking energy: -463.782
Base-Backbone interact. energy: -1.453
local terms energy: -503.279166
where:
bonds (distance) C4'-P energy: -84.607
bonds (distance) P-C4' energy: -88.984
flat angles C4'-P-C4' energy: -105.556
flat angles P-C4'-P energy: -77.123
tors. eta vs tors. theta energy: -147.009
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: 5, replica: 2
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -1343.568448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.568448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.292773 (E_RNA)
where:
Base-Base interactions energy: -874.392
where: short stacking energy: -373.529
Base-Backbone interact. energy: -1.599
local terms energy: -469.301509
where:
bonds (distance) C4'-P energy: -87.157
bonds (distance) P-C4' energy: -104.585
flat angles C4'-P-C4' energy: -94.609
flat angles P-C4'-P energy: -69.858
tors. eta vs tors. theta energy: -113.092
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: 6, replica: 4
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -1249.758573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.758573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.651990 (E_RNA)
where:
Base-Base interactions energy: -826.255
where: short stacking energy: -375.404
Base-Backbone interact. energy: -0.224
local terms energy: -424.173118
where:
bonds (distance) C4'-P energy: -86.828
bonds (distance) P-C4' energy: -84.288
flat angles C4'-P-C4' energy: -82.098
flat angles P-C4'-P energy: -67.077
tors. eta vs tors. theta energy: -103.883
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: 7, replica: 6
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -1218.440012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.440012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.979835 (E_RNA)
where:
Base-Base interactions energy: -826.215
where: short stacking energy: -337.009
Base-Backbone interact. energy: -1.135
local terms energy: -391.630355
where:
bonds (distance) C4'-P energy: -65.215
bonds (distance) P-C4' energy: -90.458
flat angles C4'-P-C4' energy: -94.732
flat angles P-C4'-P energy: -43.235
tors. eta vs tors. theta energy: -97.990
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -1119.241860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.241860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.324434 (E_RNA)
where:
Base-Base interactions energy: -760.766
where: short stacking energy: -313.606
Base-Backbone interact. energy: -3.189
local terms energy: -356.368573
where:
bonds (distance) C4'-P energy: -60.963
bonds (distance) P-C4' energy: -67.950
flat angles C4'-P-C4' energy: -84.036
flat angles P-C4'-P energy: -57.067
tors. eta vs tors. theta energy: -86.352
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: 9, replica: 8
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -1079.857979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.857979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.372026 (E_RNA)
where:
Base-Base interactions energy: -713.928
where: short stacking energy: -316.459
Base-Backbone interact. energy: 1.245
local terms energy: -368.689041
where:
bonds (distance) C4'-P energy: -86.995
bonds (distance) P-C4' energy: -77.896
flat angles C4'-P-C4' energy: -79.723
flat angles P-C4'-P energy: -48.768
tors. eta vs tors. theta energy: -75.307
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: 10, replica: 5
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -1022.123801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.123801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.351371 (E_RNA)
where:
Base-Base interactions energy: -674.930
where: short stacking energy: -262.886
Base-Backbone interact. energy: -1.761
local terms energy: -346.660037
where:
bonds (distance) C4'-P energy: -72.891
bonds (distance) P-C4' energy: -81.947
flat angles C4'-P-C4' energy: -73.703
flat angles P-C4'-P energy: -57.872
tors. eta vs tors. theta energy: -60.247
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: 10
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -1726.711176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1726.711176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1728.300896 (E_RNA)
where:
Base-Base interactions energy: -1184.821
where: short stacking energy: -502.196
Base-Backbone interact. energy: -2.918
local terms energy: -540.561639
where:
bonds (distance) C4'-P energy: -87.977
bonds (distance) P-C4' energy: -109.804
flat angles C4'-P-C4' energy: -117.990
flat angles P-C4'-P energy: -69.479
tors. eta vs tors. theta energy: -155.312
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: 2, replica: 1
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -1687.819647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.819647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.523565 (E_RNA)
where:
Base-Base interactions energy: -1154.806
where: short stacking energy: -496.051
Base-Backbone interact. energy: -2.173
local terms energy: -531.544153
where:
bonds (distance) C4'-P energy: -103.829
bonds (distance) P-C4' energy: -91.754
flat angles C4'-P-C4' energy: -110.946
flat angles P-C4'-P energy: -70.950
tors. eta vs tors. theta energy: -154.065
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: 3, replica: 3
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -1579.973636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1579.973636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.040485 (E_RNA)
where:
Base-Base interactions energy: -1092.142
where: short stacking energy: -470.494
Base-Backbone interact. energy: 0.841
local terms energy: -490.739278
where:
bonds (distance) C4'-P energy: -91.393
bonds (distance) P-C4' energy: -80.767
flat angles C4'-P-C4' energy: -105.035
flat angles P-C4'-P energy: -72.501
tors. eta vs tors. theta energy: -141.043
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: 4, replica: 7
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -1553.793707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.793707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.466009 (E_RNA)
where:
Base-Base interactions energy: -1043.880
where: short stacking energy: -464.920
Base-Backbone interact. energy: -1.707
local terms energy: -508.878687
where:
bonds (distance) C4'-P energy: -100.236
bonds (distance) P-C4' energy: -92.362
flat angles C4'-P-C4' energy: -103.268
flat angles P-C4'-P energy: -66.848
tors. eta vs tors. theta energy: -146.165
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: 5, replica: 2
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -1380.088295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1380.088295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1381.783616 (E_RNA)
where:
Base-Base interactions energy: -922.185
where: short stacking energy: -403.001
Base-Backbone interact. energy: -3.294
local terms energy: -456.304224
where:
bonds (distance) C4'-P energy: -89.458
bonds (distance) P-C4' energy: -78.819
flat angles C4'-P-C4' energy: -96.109
flat angles P-C4'-P energy: -69.826
tors. eta vs tors. theta energy: -122.093
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: 4
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -1286.184265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.184265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.226619 (E_RNA)
where:
Base-Base interactions energy: -852.332
where: short stacking energy: -371.832
Base-Backbone interact. energy: -0.067
local terms energy: -434.827102
where:
bonds (distance) C4'-P energy: -82.756
bonds (distance) P-C4' energy: -98.656
flat angles C4'-P-C4' energy: -85.464
flat angles P-C4'-P energy: -63.886
tors. eta vs tors. theta energy: -104.064
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: 6
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -1205.271338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.271338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.007506 (E_RNA)
where:
Base-Base interactions energy: -815.474
where: short stacking energy: -358.224
Base-Backbone interact. energy: 0.062
local terms energy: -391.595696
where:
bonds (distance) C4'-P energy: -85.720
bonds (distance) P-C4' energy: -69.369
flat angles C4'-P-C4' energy: -88.008
flat angles P-C4'-P energy: -51.350
tors. eta vs tors. theta energy: -97.149
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -1134.786006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.786006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.913901 (E_RNA)
where:
Base-Base interactions energy: -736.960
where: short stacking energy: -322.610
Base-Backbone interact. energy: 0.325
local terms energy: -399.278545
where:
bonds (distance) C4'-P energy: -91.577
bonds (distance) P-C4' energy: -78.753
flat angles C4'-P-C4' energy: -86.142
flat angles P-C4'-P energy: -52.379
tors. eta vs tors. theta energy: -90.429
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -1121.174923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.174923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.631552 (E_RNA)
where:
Base-Base interactions energy: -763.763
where: short stacking energy: -327.969
Base-Backbone interact. energy: -1.004
local terms energy: -357.865261
where:
bonds (distance) C4'-P energy: -76.929
bonds (distance) P-C4' energy: -62.352
flat angles C4'-P-C4' energy: -83.595
flat angles P-C4'-P energy: -51.939
tors. eta vs tors. theta energy: -83.051
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: 10, replica: 5
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -1004.063770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.063770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.233795 (E_RNA)
where:
Base-Base interactions energy: -661.408
where: short stacking energy: -275.166
Base-Backbone interact. energy: -0.610
local terms energy: -345.215886
where:
bonds (distance) C4'-P energy: -76.452
bonds (distance) P-C4' energy: -81.036
flat angles C4'-P-C4' energy: -85.258
flat angles P-C4'-P energy: -39.820
tors. eta vs tors. theta energy: -62.650
Dist. restrs. and SS energy: 3.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -1751.724518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1751.724518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1752.320662 (E_RNA)
where:
Base-Base interactions energy: -1206.175
where: short stacking energy: -510.826
Base-Backbone interact. energy: -2.681
local terms energy: -543.464454
where:
bonds (distance) C4'-P energy: -96.777
bonds (distance) P-C4' energy: -100.808
flat angles C4'-P-C4' energy: -112.421
flat angles P-C4'-P energy: -69.308
tors. eta vs tors. theta energy: -164.151
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -1688.263969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.263969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.804640 (E_RNA)
where:
Base-Base interactions energy: -1156.719
where: short stacking energy: -509.803
Base-Backbone interact. energy: -0.614
local terms energy: -532.471651
where:
bonds (distance) C4'-P energy: -101.574
bonds (distance) P-C4' energy: -81.236
flat angles C4'-P-C4' energy: -113.854
flat angles P-C4'-P energy: -74.915
tors. eta vs tors. theta energy: -160.893
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: 3
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -1599.848283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.848283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.645056 (E_RNA)
where:
Base-Base interactions energy: -1109.640
where: short stacking energy: -478.616
Base-Backbone interact. energy: -1.370
local terms energy: -489.635215
where:
bonds (distance) C4'-P energy: -86.586
bonds (distance) P-C4' energy: -90.734
flat angles C4'-P-C4' energy: -102.989
flat angles P-C4'-P energy: -67.284
tors. eta vs tors. theta energy: -142.043
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: 7
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -1557.439209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1557.439209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1557.794705 (E_RNA)
where:
Base-Base interactions energy: -1072.695
where: short stacking energy: -444.409
Base-Backbone interact. energy: -1.619
local terms energy: -483.480166
where:
bonds (distance) C4'-P energy: -79.245
bonds (distance) P-C4' energy: -85.853
flat angles C4'-P-C4' energy: -108.566
flat angles P-C4'-P energy: -79.729
tors. eta vs tors. theta energy: -130.087
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -1391.972159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.972159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1393.633100 (E_RNA)
where:
Base-Base interactions energy: -907.552
where: short stacking energy: -418.093
Base-Backbone interact. energy: -1.315
local terms energy: -484.766188
where:
bonds (distance) C4'-P energy: -85.972
bonds (distance) P-C4' energy: -92.373
flat angles C4'-P-C4' energy: -105.778
flat angles P-C4'-P energy: -74.411
tors. eta vs tors. theta energy: -126.233
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: 6, replica: 4
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -1289.009638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.009638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.272201 (E_RNA)
where:
Base-Base interactions energy: -844.754
where: short stacking energy: -359.929
Base-Backbone interact. energy: 0.801
local terms energy: -445.318840
where:
bonds (distance) C4'-P energy: -88.728
bonds (distance) P-C4' energy: -80.848
flat angles C4'-P-C4' energy: -110.320
flat angles P-C4'-P energy: -60.856
tors. eta vs tors. theta energy: -104.566
Dist. restrs. and SS energy: 0.263 (S_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: 432
Temperature: 1.200000
Total energy: -1208.565769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.565769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.730580 (E_RNA)
where:
Base-Base interactions energy: -785.987
where: short stacking energy: -355.261
Base-Backbone interact. energy: -0.406
local terms energy: -423.337294
where:
bonds (distance) C4'-P energy: -77.602
bonds (distance) P-C4' energy: -98.673
flat angles C4'-P-C4' energy: -94.813
flat angles P-C4'-P energy: -58.122
tors. eta vs tors. theta energy: -94.127
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: 8, replica: 8
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -1094.322062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.322062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.909056 (E_RNA)
where:
Base-Base interactions energy: -725.664
where: short stacking energy: -318.072
Base-Backbone interact. energy: 0.872
local terms energy: -372.117249
where:
bonds (distance) C4'-P energy: -70.224
bonds (distance) P-C4' energy: -71.641
flat angles C4'-P-C4' energy: -90.631
flat angles P-C4'-P energy: -61.354
tors. eta vs tors. theta energy: -78.268
Dist. restrs. and SS energy: 2.587 (S_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: 432
Temperature: 1.300000
Total energy: -1109.949406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.949406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.263284 (E_RNA)
where:
Base-Base interactions energy: -737.295
where: short stacking energy: -336.323
Base-Backbone interact. energy: -0.164
local terms energy: -374.804486
where:
bonds (distance) C4'-P energy: -83.366
bonds (distance) P-C4' energy: -74.768
flat angles C4'-P-C4' energy: -71.562
flat angles P-C4'-P energy: -54.647
tors. eta vs tors. theta energy: -90.461
Dist. restrs. and SS energy: 2.314 (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: 5
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -1025.347571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.347571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.689449 (E_RNA)
where:
Base-Base interactions energy: -651.153
where: short stacking energy: -272.739
Base-Backbone interact. energy: -1.691
local terms energy: -373.846063
where:
bonds (distance) C4'-P energy: -78.397
bonds (distance) P-C4' energy: -90.646
flat angles C4'-P-C4' energy: -84.902
flat angles P-C4'-P energy: -59.141
tors. eta vs tors. theta energy: -60.760
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -1788.140171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1788.140171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1789.547785 (E_RNA)
where:
Base-Base interactions energy: -1233.087
where: short stacking energy: -505.885
Base-Backbone interact. energy: 4.736
local terms energy: -561.196230
where:
bonds (distance) C4'-P energy: -98.299
bonds (distance) P-C4' energy: -108.930
flat angles C4'-P-C4' energy: -106.107
flat angles P-C4'-P energy: -83.904
tors. eta vs tors. theta energy: -163.956
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: 2, replica: 1
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -1689.823005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1689.823005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1690.436212 (E_RNA)
where:
Base-Base interactions energy: -1157.227
where: short stacking energy: -494.689
Base-Backbone interact. energy: -0.658
local terms energy: -532.551539
where:
bonds (distance) C4'-P energy: -94.819
bonds (distance) P-C4' energy: -102.030
flat angles C4'-P-C4' energy: -104.748
flat angles P-C4'-P energy: -73.675
tors. eta vs tors. theta energy: -157.279
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: 3
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -1602.133075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.133075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.773945 (E_RNA)
where:
Base-Base interactions energy: -1093.565
where: short stacking energy: -492.729
Base-Backbone interact. energy: -4.915
local terms energy: -504.294392
where:
bonds (distance) C4'-P energy: -82.682
bonds (distance) P-C4' energy: -105.488
flat angles C4'-P-C4' energy: -99.044
flat angles P-C4'-P energy: -71.873
tors. eta vs tors. theta energy: -145.208
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: 4, replica: 7
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -1555.966712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1555.966712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1556.515111 (E_RNA)
where:
Base-Base interactions energy: -1057.517
where: short stacking energy: -442.641
Base-Backbone interact. energy: -0.671
local terms energy: -498.327453
where:
bonds (distance) C4'-P energy: -87.505
bonds (distance) P-C4' energy: -92.996
flat angles C4'-P-C4' energy: -111.017
flat angles P-C4'-P energy: -65.766
tors. eta vs tors. theta energy: -141.044
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -1419.731908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1419.731908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1421.173518 (E_RNA)
where:
Base-Base interactions energy: -971.660
where: short stacking energy: -428.772
Base-Backbone interact. energy: 1.397
local terms energy: -450.910640
where:
bonds (distance) C4'-P energy: -64.848
bonds (distance) P-C4' energy: -93.921
flat angles C4'-P-C4' energy: -99.044
flat angles P-C4'-P energy: -63.607
tors. eta vs tors. theta energy: -129.491
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: 433
Temperature: 1.150000
Total energy: -1268.693072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.693072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.762294 (E_RNA)
where:
Base-Base interactions energy: -837.548
where: short stacking energy: -364.357
Base-Backbone interact. energy: 1.202
local terms energy: -433.416120
where:
bonds (distance) C4'-P energy: -93.345
bonds (distance) P-C4' energy: -90.623
flat angles C4'-P-C4' energy: -76.888
flat angles P-C4'-P energy: -73.040
tors. eta vs tors. theta energy: -99.520
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -1232.839540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.839540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.318306 (E_RNA)
where:
Base-Base interactions energy: -839.894
where: short stacking energy: -360.892
Base-Backbone interact. energy: 0.213
local terms energy: -394.638270
where:
bonds (distance) C4'-P energy: -81.584
bonds (distance) P-C4' energy: -76.436
flat angles C4'-P-C4' energy: -87.529
flat angles P-C4'-P energy: -58.493
tors. eta vs tors. theta energy: -90.596
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: 9
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -1132.580841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.580841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.925952 (E_RNA)
where:
Base-Base interactions energy: -742.550
where: short stacking energy: -355.429
Base-Backbone interact. energy: 3.323
local terms energy: -394.698517
where:
bonds (distance) C4'-P energy: -84.173
bonds (distance) P-C4' energy: -88.747
flat angles C4'-P-C4' energy: -86.550
flat angles P-C4'-P energy: -49.121
tors. eta vs tors. theta energy: -86.108
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: 8
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -1099.724482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.724482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.061355 (E_RNA)
where:
Base-Base interactions energy: -733.931
where: short stacking energy: -289.052
Base-Backbone interact. energy: 12.384
local terms energy: -379.514614
where:
bonds (distance) C4'-P energy: -76.177
bonds (distance) P-C4' energy: -78.536
flat angles C4'-P-C4' energy: -87.498
flat angles P-C4'-P energy: -61.058
tors. eta vs tors. theta energy: -76.245
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: 10, replica: 5
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -1038.746761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.746761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.210997 (E_RNA)
where:
Base-Base interactions energy: -690.604
where: short stacking energy: -303.404
Base-Backbone interact. energy: 0.553
local terms energy: -350.159447
where:
bonds (distance) C4'-P energy: -62.956
bonds (distance) P-C4' energy: -79.313
flat angles C4'-P-C4' energy: -90.003
flat angles P-C4'-P energy: -46.684
tors. eta vs tors. theta energy: -71.204
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: 1, replica: 10
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1768.023669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1768.023669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1769.332453 (E_RNA)
where:
Base-Base interactions energy: -1250.109
where: short stacking energy: -509.786
Base-Backbone interact. energy: -2.569
local terms energy: -516.654451
where:
bonds (distance) C4'-P energy: -89.762
bonds (distance) P-C4' energy: -88.939
flat angles C4'-P-C4' energy: -105.156
flat angles P-C4'-P energy: -75.281
tors. eta vs tors. theta energy: -157.516
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -1714.074762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1714.074762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1714.938019 (E_RNA)
where:
Base-Base interactions energy: -1168.708
where: short stacking energy: -494.500
Base-Backbone interact. energy: -0.290
local terms energy: -545.940630
where:
bonds (distance) C4'-P energy: -105.698
bonds (distance) P-C4' energy: -86.646
flat angles C4'-P-C4' energy: -114.395
flat angles P-C4'-P energy: -77.636
tors. eta vs tors. theta energy: -161.566
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: 3, replica: 3
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -1594.858201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.858201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1596.800348 (E_RNA)
where:
Base-Base interactions energy: -1104.901
where: short stacking energy: -474.730
Base-Backbone interact. energy: -0.889
local terms energy: -491.010570
where:
bonds (distance) C4'-P energy: -86.680
bonds (distance) P-C4' energy: -88.701
flat angles C4'-P-C4' energy: -101.258
flat angles P-C4'-P energy: -72.278
tors. eta vs tors. theta energy: -142.094
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: 4, replica: 7
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -1539.066228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1539.066228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1541.896127 (E_RNA)
where:
Base-Base interactions energy: -1048.701
where: short stacking energy: -456.480
Base-Backbone interact. energy: -0.768
local terms energy: -492.427373
where:
bonds (distance) C4'-P energy: -91.796
bonds (distance) P-C4' energy: -96.865
flat angles C4'-P-C4' energy: -101.371
flat angles P-C4'-P energy: -53.715
tors. eta vs tors. theta energy: -148.680
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: 5, replica: 2
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -1434.692140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1434.692140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1435.338103 (E_RNA)
where:
Base-Base interactions energy: -967.790
where: short stacking energy: -424.917
Base-Backbone interact. energy: -1.484
local terms energy: -466.063983
where:
bonds (distance) C4'-P energy: -88.665
bonds (distance) P-C4' energy: -92.648
flat angles C4'-P-C4' energy: -103.346
flat angles P-C4'-P energy: -63.318
tors. eta vs tors. theta energy: -118.087
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -1258.757139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.757139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.409871 (E_RNA)
where:
Base-Base interactions energy: -818.477
where: short stacking energy: -360.358
Base-Backbone interact. energy: -1.822
local terms energy: -440.110946
where:
bonds (distance) C4'-P energy: -95.247
bonds (distance) P-C4' energy: -91.043
flat angles C4'-P-C4' energy: -103.540
flat angles P-C4'-P energy: -53.526
tors. eta vs tors. theta energy: -96.754
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: 7, replica: 6
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -1221.356899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.356899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.751593 (E_RNA)
where:
Base-Base interactions energy: -820.936
where: short stacking energy: -333.991
Base-Backbone interact. energy: -0.899
local terms energy: -399.916113
where:
bonds (distance) C4'-P energy: -73.915
bonds (distance) P-C4' energy: -83.165
flat angles C4'-P-C4' energy: -78.289
flat angles P-C4'-P energy: -62.240
tors. eta vs tors. theta energy: -102.308
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -1141.841679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.841679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.664235 (E_RNA)
where:
Base-Base interactions energy: -746.478
where: short stacking energy: -314.643
Base-Backbone interact. energy: 0.456
local terms energy: -396.642689
where:
bonds (distance) C4'-P energy: -89.305
bonds (distance) P-C4' energy: -86.088
flat angles C4'-P-C4' energy: -79.540
flat angles P-C4'-P energy: -53.666
tors. eta vs tors. theta energy: -88.044
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: 9, replica: 8
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -1098.728185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.728185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.640432 (E_RNA)
where:
Base-Base interactions energy: -710.155
where: short stacking energy: -302.606
Base-Backbone interact. energy: 2.214
local terms energy: -391.699449
where:
bonds (distance) C4'-P energy: -82.527
bonds (distance) P-C4' energy: -90.738
flat angles C4'-P-C4' energy: -86.282
flat angles P-C4'-P energy: -56.499
tors. eta vs tors. theta energy: -75.654
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: 10, replica: 5
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -1042.468213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.468213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.263641 (E_RNA)
where:
Base-Base interactions energy: -696.917
where: short stacking energy: -276.917
Base-Backbone interact. energy: 2.315
local terms energy: -348.662187
where:
bonds (distance) C4'-P energy: -81.833
bonds (distance) P-C4' energy: -64.470
flat angles C4'-P-C4' energy: -93.528
flat angles P-C4'-P energy: -46.729
tors. eta vs tors. theta energy: -62.103
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: 1, replica: 10
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -1778.008736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1778.008736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1778.757703 (E_RNA)
where:
Base-Base interactions energy: -1218.174
where: short stacking energy: -521.151
Base-Backbone interact. energy: -2.605
local terms energy: -557.978520
where:
bonds (distance) C4'-P energy: -105.203
bonds (distance) P-C4' energy: -96.862
flat angles C4'-P-C4' energy: -113.500
flat angles P-C4'-P energy: -74.458
tors. eta vs tors. theta energy: -167.956
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: 2, replica: 1
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -1679.996220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.996220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.388783 (E_RNA)
where:
Base-Base interactions energy: -1147.921
where: short stacking energy: -486.016
Base-Backbone interact. energy: -1.381
local terms energy: -532.087139
where:
bonds (distance) C4'-P energy: -97.160
bonds (distance) P-C4' energy: -89.395
flat angles C4'-P-C4' energy: -115.865
flat angles P-C4'-P energy: -81.532
tors. eta vs tors. theta energy: -148.135
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: 3
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -1619.948127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1619.948127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.237513 (E_RNA)
where:
Base-Base interactions energy: -1129.133
where: short stacking energy: -493.141
Base-Backbone interact. energy: -3.151
local terms energy: -489.953509
where:
bonds (distance) C4'-P energy: -75.988
bonds (distance) P-C4' energy: -94.695
flat angles C4'-P-C4' energy: -100.621
flat angles P-C4'-P energy: -65.976
tors. eta vs tors. theta energy: -152.673
Dist. restrs. and SS energy: 2.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -1517.571582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1517.571582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.854325 (E_RNA)
where:
Base-Base interactions energy: -1024.792
where: short stacking energy: -440.433
Base-Backbone interact. energy: 1.746
local terms energy: -495.808474
where:
bonds (distance) C4'-P energy: -81.512
bonds (distance) P-C4' energy: -100.121
flat angles C4'-P-C4' energy: -113.639
flat angles P-C4'-P energy: -63.153
tors. eta vs tors. theta energy: -137.384
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: 5, replica: 2
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -1430.620667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1430.620667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1432.833616 (E_RNA)
where:
Base-Base interactions energy: -953.956
where: short stacking energy: -418.474
Base-Backbone interact. energy: -4.138
local terms energy: -474.739165
where:
bonds (distance) C4'-P energy: -85.512
bonds (distance) P-C4' energy: -85.074
flat angles C4'-P-C4' energy: -103.498
flat angles P-C4'-P energy: -68.105
tors. eta vs tors. theta energy: -132.551
Dist. restrs. and SS energy: 2.213 (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: 4
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -1247.954787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.954787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.420248 (E_RNA)
where:
Base-Base interactions energy: -840.069
where: short stacking energy: -356.060
Base-Backbone interact. energy: -3.017
local terms energy: -406.334961
where:
bonds (distance) C4'-P energy: -92.801
bonds (distance) P-C4' energy: -80.706
flat angles C4'-P-C4' energy: -84.503
flat angles P-C4'-P energy: -58.167
tors. eta vs tors. theta energy: -90.158
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: 7, replica: 6
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -1174.227190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.227190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.405753 (E_RNA)
where:
Base-Base interactions energy: -760.778
where: short stacking energy: -329.835
Base-Backbone interact. energy: -1.614
local terms energy: -413.014116
where:
bonds (distance) C4'-P energy: -76.559
bonds (distance) P-C4' energy: -97.181
flat angles C4'-P-C4' energy: -82.323
flat angles P-C4'-P energy: -62.143
tors. eta vs tors. theta energy: -94.808
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: 8, replica: 9
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -1122.711640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.711640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.275479 (E_RNA)
where:
Base-Base interactions energy: -763.211
where: short stacking energy: -313.890
Base-Backbone interact. energy: -2.050
local terms energy: -359.014902
where:
bonds (distance) C4'-P energy: -73.282
bonds (distance) P-C4' energy: -59.154
flat angles C4'-P-C4' energy: -90.902
flat angles P-C4'-P energy: -46.099
tors. eta vs tors. theta energy: -89.577
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: 9, replica: 8
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -1085.922381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.922381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.707217 (E_RNA)
where:
Base-Base interactions energy: -712.674
where: short stacking energy: -316.025
Base-Backbone interact. energy: -1.214
local terms energy: -373.818743
where:
bonds (distance) C4'-P energy: -75.061
bonds (distance) P-C4' energy: -75.266
flat angles C4'-P-C4' energy: -92.033
flat angles P-C4'-P energy: -48.558
tors. eta vs tors. theta energy: -82.900
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: 10, replica: 5
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -1029.056554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.056554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.411852 (E_RNA)
where:
Base-Base interactions energy: -680.695
where: short stacking energy: -297.431
Base-Backbone interact. energy: 0.509
local terms energy: -350.225606
where:
bonds (distance) C4'-P energy: -68.000
bonds (distance) P-C4' energy: -83.747
flat angles C4'-P-C4' energy: -86.381
flat angles P-C4'-P energy: -43.631
tors. eta vs tors. theta energy: -68.467
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: 1, replica: 10
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -1759.017386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1759.017386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1760.006235 (E_RNA)
where:
Base-Base interactions energy: -1217.872
where: short stacking energy: -517.331
Base-Backbone interact. energy: -4.264
local terms energy: -537.870860
where:
bonds (distance) C4'-P energy: -85.277
bonds (distance) P-C4' energy: -101.469
flat angles C4'-P-C4' energy: -120.264
flat angles P-C4'-P energy: -70.421
tors. eta vs tors. theta energy: -160.441
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: 1
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -1708.043219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1708.043219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1708.658717 (E_RNA)
where:
Base-Base interactions energy: -1177.910
where: short stacking energy: -520.577
Base-Backbone interact. energy: -1.187
local terms energy: -529.561858
where:
bonds (distance) C4'-P energy: -79.326
bonds (distance) P-C4' energy: -90.132
flat angles C4'-P-C4' energy: -121.329
flat angles P-C4'-P energy: -77.334
tors. eta vs tors. theta energy: -161.441
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: 3
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -1636.236317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1636.236317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1636.635988 (E_RNA)
where:
Base-Base interactions energy: -1130.714
where: short stacking energy: -484.343
Base-Backbone interact. energy: -1.358
local terms energy: -504.564346
where:
bonds (distance) C4'-P energy: -88.375
bonds (distance) P-C4' energy: -90.611
flat angles C4'-P-C4' energy: -103.567
flat angles P-C4'-P energy: -73.292
tors. eta vs tors. theta energy: -148.719
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: 7
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -1501.120792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1501.120792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1502.538761 (E_RNA)
where:
Base-Base interactions energy: -1031.091
where: short stacking energy: -458.538
Base-Backbone interact. energy: -0.777
local terms energy: -470.670864
where:
bonds (distance) C4'-P energy: -101.351
bonds (distance) P-C4' energy: -84.957
flat angles C4'-P-C4' energy: -91.515
flat angles P-C4'-P energy: -55.743
tors. eta vs tors. theta energy: -137.104
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -1400.018858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1400.018858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1401.231063 (E_RNA)
where:
Base-Base interactions energy: -930.351
where: short stacking energy: -399.080
Base-Backbone interact. energy: -1.130
local terms energy: -469.750526
where:
bonds (distance) C4'-P energy: -95.576
bonds (distance) P-C4' energy: -91.493
flat angles C4'-P-C4' energy: -93.920
flat angles P-C4'-P energy: -69.628
tors. eta vs tors. theta energy: -119.134
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: 436
Temperature: 1.150000
Total energy: -1295.973203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.973203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.664665 (E_RNA)
where:
Base-Base interactions energy: -864.720
where: short stacking energy: -368.258
Base-Backbone interact. energy: -0.916
local terms energy: -431.028068
where:
bonds (distance) C4'-P energy: -79.042
bonds (distance) P-C4' energy: -89.940
flat angles C4'-P-C4' energy: -86.827
flat angles P-C4'-P energy: -67.993
tors. eta vs tors. theta energy: -107.226
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -1165.034491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.034491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.408752 (E_RNA)
where:
Base-Base interactions energy: -751.255
where: short stacking energy: -330.232
Base-Backbone interact. energy: 2.450
local terms energy: -417.603911
where:
bonds (distance) C4'-P energy: -79.748
bonds (distance) P-C4' energy: -103.336
flat angles C4'-P-C4' energy: -92.953
flat angles P-C4'-P energy: -49.960
tors. eta vs tors. theta energy: -91.608
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: 8, replica: 9
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -1141.286124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.286124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.451193 (E_RNA)
where:
Base-Base interactions energy: -762.546
where: short stacking energy: -332.450
Base-Backbone interact. energy: 0.532
local terms energy: -380.436808
where:
bonds (distance) C4'-P energy: -79.943
bonds (distance) P-C4' energy: -81.585
flat angles C4'-P-C4' energy: -86.677
flat angles P-C4'-P energy: -50.530
tors. eta vs tors. theta energy: -81.701
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: 8
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -1103.704647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.704647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.874597 (E_RNA)
where:
Base-Base interactions energy: -714.755
where: short stacking energy: -307.495
Base-Backbone interact. energy: 2.936
local terms energy: -393.055544
where:
bonds (distance) C4'-P energy: -78.132
bonds (distance) P-C4' energy: -86.531
flat angles C4'-P-C4' energy: -74.565
flat angles P-C4'-P energy: -52.543
tors. eta vs tors. theta energy: -101.286
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: 10, replica: 5
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -1049.867956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.867956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.167444 (E_RNA)
where:
Base-Base interactions energy: -689.847
where: short stacking energy: -288.397
Base-Backbone interact. energy: 1.310
local terms energy: -362.630175
where:
bonds (distance) C4'-P energy: -74.120
bonds (distance) P-C4' energy: -80.072
flat angles C4'-P-C4' energy: -85.047
flat angles P-C4'-P energy: -49.435
tors. eta vs tors. theta energy: -73.956
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: 1, replica: 10
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -1770.561889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1770.561889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1771.721911 (E_RNA)
where:
Base-Base interactions energy: -1222.190
where: short stacking energy: -525.097
Base-Backbone interact. energy: 3.280
local terms energy: -552.811119
where:
bonds (distance) C4'-P energy: -93.771
bonds (distance) P-C4' energy: -97.355
flat angles C4'-P-C4' energy: -112.891
flat angles P-C4'-P energy: -81.965
tors. eta vs tors. theta energy: -166.828
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: 2, replica: 1
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -1703.306771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1703.306771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1705.506127 (E_RNA)
where:
Base-Base interactions energy: -1180.083
where: short stacking energy: -521.556
Base-Backbone interact. energy: -0.410
local terms energy: -525.012807
where:
bonds (distance) C4'-P energy: -89.223
bonds (distance) P-C4' energy: -88.945
flat angles C4'-P-C4' energy: -106.956
flat angles P-C4'-P energy: -79.207
tors. eta vs tors. theta energy: -160.682
Dist. restrs. and SS energy: 2.199 (S_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: 437
Temperature: 1.000000
Total energy: -1679.914059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.914059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.859655 (E_RNA)
where:
Base-Base interactions energy: -1132.110
where: short stacking energy: -511.246
Base-Backbone interact. energy: -1.536
local terms energy: -547.213545
where:
bonds (distance) C4'-P energy: -93.210
bonds (distance) P-C4' energy: -91.506
flat angles C4'-P-C4' energy: -111.512
flat angles P-C4'-P energy: -80.098
tors. eta vs tors. theta energy: -170.888
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: 7
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -1503.283257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1503.283257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1505.091085 (E_RNA)
where:
Base-Base interactions energy: -1024.770
where: short stacking energy: -430.963
Base-Backbone interact. energy: -1.026
local terms energy: -479.295516
where:
bonds (distance) C4'-P energy: -78.954
bonds (distance) P-C4' energy: -93.827
flat angles C4'-P-C4' energy: -98.096
flat angles P-C4'-P energy: -75.998
tors. eta vs tors. theta energy: -132.420
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: 5, replica: 2
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -1386.737873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.737873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.234732 (E_RNA)
where:
Base-Base interactions energy: -954.230
where: short stacking energy: -428.067
Base-Backbone interact. energy: -1.180
local terms energy: -432.823847
where:
bonds (distance) C4'-P energy: -81.158
bonds (distance) P-C4' energy: -70.161
flat angles C4'-P-C4' energy: -92.022
flat angles P-C4'-P energy: -68.062
tors. eta vs tors. theta energy: -121.421
Dist. restrs. and SS energy: 1.497 (S_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: 437
Temperature: 1.150000
Total energy: -1299.059022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.059022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.159584 (E_RNA)
where:
Base-Base interactions energy: -863.453
where: short stacking energy: -366.820
Base-Backbone interact. energy: 0.866
local terms energy: -437.572615
where:
bonds (distance) C4'-P energy: -87.117
bonds (distance) P-C4' energy: -86.212
flat angles C4'-P-C4' energy: -94.918
flat angles P-C4'-P energy: -55.765
tors. eta vs tors. theta energy: -113.560
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -1157.046203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.046203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.927334 (E_RNA)
where:
Base-Base interactions energy: -750.528
where: short stacking energy: -329.770
Base-Backbone interact. energy: -1.239
local terms energy: -407.160489
where:
bonds (distance) C4'-P energy: -88.675
bonds (distance) P-C4' energy: -78.566
flat angles C4'-P-C4' energy: -82.450
flat angles P-C4'-P energy: -64.800
tors. eta vs tors. theta energy: -92.670
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: 8, replica: 8
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -1142.895372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.895372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.339097 (E_RNA)
where:
Base-Base interactions energy: -750.170
where: short stacking energy: -327.754
Base-Backbone interact. energy: -0.513
local terms energy: -392.656509
where:
bonds (distance) C4'-P energy: -68.160
bonds (distance) P-C4' energy: -91.308
flat angles C4'-P-C4' energy: -86.824
flat angles P-C4'-P energy: -53.975
tors. eta vs tors. theta energy: -92.389
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -1127.066433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.066433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.146676 (E_RNA)
where:
Base-Base interactions energy: -733.322
where: short stacking energy: -319.996
Base-Backbone interact. energy: -0.087
local terms energy: -394.737623
where:
bonds (distance) C4'-P energy: -78.549
bonds (distance) P-C4' energy: -84.691
flat angles C4'-P-C4' energy: -89.172
flat angles P-C4'-P energy: -53.746
tors. eta vs tors. theta energy: -88.579
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: 10, replica: 5
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -1035.049213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.049213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.769535 (E_RNA)
where:
Base-Base interactions energy: -685.042
where: short stacking energy: -275.334
Base-Backbone interact. energy: -0.656
local terms energy: -351.071666
where:
bonds (distance) C4'-P energy: -77.234
bonds (distance) P-C4' energy: -67.901
flat angles C4'-P-C4' energy: -80.861
flat angles P-C4'-P energy: -55.552
tors. eta vs tors. theta energy: -69.524
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: 1, replica: 10
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -1757.919145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1757.919145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1759.318963 (E_RNA)
where:
Base-Base interactions energy: -1211.146
where: short stacking energy: -493.559
Base-Backbone interact. energy: -5.719
local terms energy: -542.453996
where:
bonds (distance) C4'-P energy: -95.960
bonds (distance) P-C4' energy: -104.869
flat angles C4'-P-C4' energy: -112.291
flat angles P-C4'-P energy: -65.743
tors. eta vs tors. theta energy: -163.591
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: 1
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -1665.143779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1665.143779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1666.016460 (E_RNA)
where:
Base-Base interactions energy: -1168.107
where: short stacking energy: -482.685
Base-Backbone interact. energy: 1.076
local terms energy: -498.984869
where:
bonds (distance) C4'-P energy: -90.559
bonds (distance) P-C4' energy: -84.097
flat angles C4'-P-C4' energy: -105.868
flat angles P-C4'-P energy: -69.382
tors. eta vs tors. theta energy: -149.079
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: 3, replica: 3
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -1668.965981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.965981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.761240 (E_RNA)
where:
Base-Base interactions energy: -1150.960
where: short stacking energy: -510.643
Base-Backbone interact. energy: -2.752
local terms energy: -516.048877
where:
bonds (distance) C4'-P energy: -84.817
bonds (distance) P-C4' energy: -97.031
flat angles C4'-P-C4' energy: -107.724
flat angles P-C4'-P energy: -69.607
tors. eta vs tors. theta energy: -156.869
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: 4, replica: 7
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -1516.155135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1516.155135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1518.086835 (E_RNA)
where:
Base-Base interactions energy: -1039.613
where: short stacking energy: -477.322
Base-Backbone interact. energy: -0.558
local terms energy: -477.915743
where:
bonds (distance) C4'-P energy: -87.993
bonds (distance) P-C4' energy: -77.537
flat angles C4'-P-C4' energy: -95.007
flat angles P-C4'-P energy: -75.748
tors. eta vs tors. theta energy: -141.630
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -1412.002285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1412.002285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1414.044995 (E_RNA)
where:
Base-Base interactions energy: -931.134
where: short stacking energy: -403.959
Base-Backbone interact. energy: 1.092
local terms energy: -484.002892
where:
bonds (distance) C4'-P energy: -81.919
bonds (distance) P-C4' energy: -92.298
flat angles C4'-P-C4' energy: -109.328
flat angles P-C4'-P energy: -75.137
tors. eta vs tors. theta energy: -125.321
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: 438
Temperature: 1.150000
Total energy: -1293.414395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.414395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.783074 (E_RNA)
where:
Base-Base interactions energy: -878.219
where: short stacking energy: -355.337
Base-Backbone interact. energy: -1.217
local terms energy: -414.346411
where:
bonds (distance) C4'-P energy: -82.736
bonds (distance) P-C4' energy: -80.714
flat angles C4'-P-C4' energy: -83.074
flat angles P-C4'-P energy: -63.783
tors. eta vs tors. theta energy: -104.039
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -1181.817442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.817442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.580980 (E_RNA)
where:
Base-Base interactions energy: -766.616
where: short stacking energy: -327.456
Base-Backbone interact. energy: -1.492
local terms energy: -416.473168
where:
bonds (distance) C4'-P energy: -91.119
bonds (distance) P-C4' energy: -84.460
flat angles C4'-P-C4' energy: -96.844
flat angles P-C4'-P energy: -51.744
tors. eta vs tors. theta energy: -92.306
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: 8, replica: 6
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -1119.918131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.918131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.259412 (E_RNA)
where:
Base-Base interactions energy: -749.798
where: short stacking energy: -329.140
Base-Backbone interact. energy: -1.832
local terms energy: -369.628844
where:
bonds (distance) C4'-P energy: -71.507
bonds (distance) P-C4' energy: -79.181
flat angles C4'-P-C4' energy: -78.689
flat angles P-C4'-P energy: -53.637
tors. eta vs tors. theta energy: -86.616
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: 9, replica: 9
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -1108.350350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.350350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.305074 (E_RNA)
where:
Base-Base interactions energy: -720.721
where: short stacking energy: -323.018
Base-Backbone interact. energy: -0.176
local terms energy: -389.407401
where:
bonds (distance) C4'-P energy: -71.233
bonds (distance) P-C4' energy: -107.588
flat angles C4'-P-C4' energy: -84.153
flat angles P-C4'-P energy: -43.780
tors. eta vs tors. theta energy: -82.654
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: 10, replica: 5
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -1028.234530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.234530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.475934 (E_RNA)
where:
Base-Base interactions energy: -682.084
where: short stacking energy: -302.172
Base-Backbone interact. energy: 0.025
local terms energy: -349.416291
where:
bonds (distance) C4'-P energy: -70.681
bonds (distance) P-C4' energy: -65.330
flat angles C4'-P-C4' energy: -83.191
flat angles P-C4'-P energy: -53.128
tors. eta vs tors. theta energy: -77.086
Dist. restrs. and SS energy: 3.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -1755.625773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1755.625773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1756.498299 (E_RNA)
where:
Base-Base interactions energy: -1224.671
where: short stacking energy: -498.029
Base-Backbone interact. energy: -2.191
local terms energy: -529.636989
where:
bonds (distance) C4'-P energy: -88.505
bonds (distance) P-C4' energy: -101.320
flat angles C4'-P-C4' energy: -101.323
flat angles P-C4'-P energy: -76.858
tors. eta vs tors. theta energy: -161.631
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -1677.623991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1677.623991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.576462 (E_RNA)
where:
Base-Base interactions energy: -1144.865
where: short stacking energy: -503.912
Base-Backbone interact. energy: -0.694
local terms energy: -533.017340
where:
bonds (distance) C4'-P energy: -100.324
bonds (distance) P-C4' energy: -90.982
flat angles C4'-P-C4' energy: -118.950
flat angles P-C4'-P energy: -70.820
tors. eta vs tors. theta energy: -151.942
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: 3
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -1673.219183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.219183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1673.683339 (E_RNA)
where:
Base-Base interactions energy: -1147.445
where: short stacking energy: -499.345
Base-Backbone interact. energy: -2.682
local terms energy: -523.556310
where:
bonds (distance) C4'-P energy: -91.436
bonds (distance) P-C4' energy: -99.867
flat angles C4'-P-C4' energy: -113.129
flat angles P-C4'-P energy: -69.823
tors. eta vs tors. theta energy: -149.303
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: 7
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -1521.317875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1521.317875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1522.645784 (E_RNA)
where:
Base-Base interactions energy: -1046.047
where: short stacking energy: -450.217
Base-Backbone interact. energy: -0.154
local terms energy: -476.445163
where:
bonds (distance) C4'-P energy: -82.839
bonds (distance) P-C4' energy: -78.475
flat angles C4'-P-C4' energy: -100.832
flat angles P-C4'-P energy: -74.594
tors. eta vs tors. theta energy: -139.706
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: 2
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -1420.904328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1420.904328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1422.158920 (E_RNA)
where:
Base-Base interactions energy: -947.462
where: short stacking energy: -410.368
Base-Backbone interact. energy: -1.309
local terms energy: -473.388020
where:
bonds (distance) C4'-P energy: -89.498
bonds (distance) P-C4' energy: -86.711
flat angles C4'-P-C4' energy: -98.980
flat angles P-C4'-P energy: -68.774
tors. eta vs tors. theta energy: -129.425
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: 6, replica: 4
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -1327.628068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.628068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.327930 (E_RNA)
where:
Base-Base interactions energy: -886.171
where: short stacking energy: -381.601
Base-Backbone interact. energy: -0.943
local terms energy: -443.213728
where:
bonds (distance) C4'-P energy: -90.383
bonds (distance) P-C4' energy: -76.220
flat angles C4'-P-C4' energy: -102.980
flat angles P-C4'-P energy: -62.061
tors. eta vs tors. theta energy: -111.569
Dist. restrs. and SS energy: 2.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -1159.432173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.432173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.832339 (E_RNA)
where:
Base-Base interactions energy: -725.666
where: short stacking energy: -317.810
Base-Backbone interact. energy: -3.543
local terms energy: -431.623076
where:
bonds (distance) C4'-P energy: -82.670
bonds (distance) P-C4' energy: -96.701
flat angles C4'-P-C4' energy: -86.954
flat angles P-C4'-P energy: -72.980
tors. eta vs tors. theta energy: -92.318
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: 8, replica: 6
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -1103.481226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.481226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.859959 (E_RNA)
where:
Base-Base interactions energy: -723.801
where: short stacking energy: -317.742
Base-Backbone interact. energy: -0.756
local terms energy: -381.302773
where:
bonds (distance) C4'-P energy: -72.859
bonds (distance) P-C4' energy: -81.581
flat angles C4'-P-C4' energy: -89.484
flat angles P-C4'-P energy: -51.493
tors. eta vs tors. theta energy: -85.886
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: 9, replica: 9
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -1092.137887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.137887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.309318 (E_RNA)
where:
Base-Base interactions energy: -709.952
where: short stacking energy: -301.031
Base-Backbone interact. energy: 1.928
local terms energy: -385.284628
where:
bonds (distance) C4'-P energy: -85.579
bonds (distance) P-C4' energy: -88.864
flat angles C4'-P-C4' energy: -75.994
flat angles P-C4'-P energy: -61.448
tors. eta vs tors. theta energy: -73.400
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: 5
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -1024.656361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.656361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.368530 (E_RNA)
where:
Base-Base interactions energy: -661.986
where: short stacking energy: -284.025
Base-Backbone interact. energy: -0.535
local terms energy: -362.846865
where:
bonds (distance) C4'-P energy: -70.651
bonds (distance) P-C4' energy: -82.442
flat angles C4'-P-C4' energy: -87.220
flat angles P-C4'-P energy: -61.944
tors. eta vs tors. theta energy: -60.590
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -1771.830353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1771.830353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1772.310982 (E_RNA)
where:
Base-Base interactions energy: -1209.074
where: short stacking energy: -537.141
Base-Backbone interact. energy: -0.942
local terms energy: -562.294100
where:
bonds (distance) C4'-P energy: -100.755
bonds (distance) P-C4' energy: -95.116
flat angles C4'-P-C4' energy: -115.304
flat angles P-C4'-P energy: -79.458
tors. eta vs tors. theta energy: -171.661
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: 1
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -1668.742899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1668.742899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.583255 (E_RNA)
where:
Base-Base interactions energy: -1157.134
where: short stacking energy: -489.525
Base-Backbone interact. energy: -1.382
local terms energy: -511.067632
where:
bonds (distance) C4'-P energy: -85.614
bonds (distance) P-C4' energy: -91.020
flat angles C4'-P-C4' energy: -108.301
flat angles P-C4'-P energy: -80.490
tors. eta vs tors. theta energy: -145.642
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -1635.280897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.280897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.284804 (E_RNA)
where:
Base-Base interactions energy: -1135.357
where: short stacking energy: -468.619
Base-Backbone interact. energy: -1.528
local terms energy: -500.400446
where:
bonds (distance) C4'-P energy: -82.364
bonds (distance) P-C4' energy: -86.288
flat angles C4'-P-C4' energy: -113.385
flat angles P-C4'-P energy: -65.434
tors. eta vs tors. theta energy: -152.929
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: 4, replica: 7
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -1568.357043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1568.357043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.806620 (E_RNA)
where:
Base-Base interactions energy: -1079.157
where: short stacking energy: -490.373
Base-Backbone interact. energy: -0.866
local terms energy: -488.783584
where:
bonds (distance) C4'-P energy: -96.710
bonds (distance) P-C4' energy: -74.248
flat angles C4'-P-C4' energy: -103.736
flat angles P-C4'-P energy: -57.561
tors. eta vs tors. theta energy: -156.529
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -1371.877558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1371.877558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.038816 (E_RNA)
where:
Base-Base interactions energy: -910.788
where: short stacking energy: -403.239
Base-Backbone interact. energy: -5.833
local terms energy: -456.418657
where:
bonds (distance) C4'-P energy: -93.746
bonds (distance) P-C4' energy: -83.735
flat angles C4'-P-C4' energy: -99.295
flat angles P-C4'-P energy: -68.337
tors. eta vs tors. theta energy: -111.306
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: 6, replica: 2
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -1324.517217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.517217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.130839 (E_RNA)
where:
Base-Base interactions energy: -889.772
where: short stacking energy: -389.749
Base-Backbone interact. energy: -0.033
local terms energy: -436.325933
where:
bonds (distance) C4'-P energy: -82.320
bonds (distance) P-C4' energy: -88.973
flat angles C4'-P-C4' energy: -94.312
flat angles P-C4'-P energy: -58.760
tors. eta vs tors. theta energy: -111.961
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: 6
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -1206.585569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.585569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.214307 (E_RNA)
where:
Base-Base interactions energy: -789.068
where: short stacking energy: -354.980
Base-Backbone interact. energy: -2.729
local terms energy: -415.417467
where:
bonds (distance) C4'-P energy: -81.267
bonds (distance) P-C4' energy: -85.055
flat angles C4'-P-C4' energy: -92.344
flat angles P-C4'-P energy: -65.683
tors. eta vs tors. theta energy: -91.069
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: 8, replica: 8
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -1142.066007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.066007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.473112 (E_RNA)
where:
Base-Base interactions energy: -750.243
where: short stacking energy: -326.996
Base-Backbone interact. energy: -1.440
local terms energy: -391.789775
where:
bonds (distance) C4'-P energy: -64.180
bonds (distance) P-C4' energy: -87.945
flat angles C4'-P-C4' energy: -93.788
flat angles P-C4'-P energy: -54.637
tors. eta vs tors. theta energy: -91.241
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: 9, replica: 5
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -1084.107063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.107063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.653627 (E_RNA)
where:
Base-Base interactions energy: -705.955
where: short stacking energy: -294.306
Base-Backbone interact. energy: 0.247
local terms energy: -379.945361
where:
bonds (distance) C4'-P energy: -71.574
bonds (distance) P-C4' energy: -89.845
flat angles C4'-P-C4' energy: -79.469
flat angles P-C4'-P energy: -67.115
tors. eta vs tors. theta energy: -71.942
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: 9
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -1087.456036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.456036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.337962 (E_RNA)
where:
Base-Base interactions energy: -717.304
where: short stacking energy: -320.298
Base-Backbone interact. energy: -0.450
local terms energy: -370.584350
where:
bonds (distance) C4'-P energy: -66.931
bonds (distance) P-C4' energy: -76.938
flat angles C4'-P-C4' energy: -90.598
flat angles P-C4'-P energy: -58.422
tors. eta vs tors. theta energy: -77.695
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: 1, replica: 10
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -1791.325047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1791.325047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1792.016058 (E_RNA)
where:
Base-Base interactions energy: -1225.942
where: short stacking energy: -520.236
Base-Backbone interact. energy: -4.511
local terms energy: -561.563154
where:
bonds (distance) C4'-P energy: -99.682
bonds (distance) P-C4' energy: -97.399
flat angles C4'-P-C4' energy: -114.950
flat angles P-C4'-P energy: -83.870
tors. eta vs tors. theta energy: -165.662
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: 2, replica: 3
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -1679.843527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.843527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.539748 (E_RNA)
where:
Base-Base interactions energy: -1146.548
where: short stacking energy: -493.935
Base-Backbone interact. energy: 0.848
local terms energy: -534.839645
where:
bonds (distance) C4'-P energy: -95.527
bonds (distance) P-C4' energy: -95.851
flat angles C4'-P-C4' energy: -103.272
flat angles P-C4'-P energy: -77.304
tors. eta vs tors. theta energy: -162.885
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: 1
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -1593.595031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.595031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.293440 (E_RNA)
where:
Base-Base interactions energy: -1086.147
where: short stacking energy: -449.485
Base-Backbone interact. energy: -0.685
local terms energy: -507.461457
where:
bonds (distance) C4'-P energy: -97.190
bonds (distance) P-C4' energy: -93.749
flat angles C4'-P-C4' energy: -107.070
flat angles P-C4'-P energy: -72.439
tors. eta vs tors. theta energy: -137.014
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: 7
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -1536.426257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1536.426257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1537.460305 (E_RNA)
where:
Base-Base interactions energy: -1026.933
where: short stacking energy: -472.280
Base-Backbone interact. energy: -1.082
local terms energy: -509.446238
where:
bonds (distance) C4'-P energy: -89.486
bonds (distance) P-C4' energy: -80.114
flat angles C4'-P-C4' energy: -111.233
flat angles P-C4'-P energy: -80.650
tors. eta vs tors. theta energy: -147.963
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: 5, replica: 4
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -1370.407507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.407507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.813795 (E_RNA)
where:
Base-Base interactions energy: -916.630
where: short stacking energy: -416.758
Base-Backbone interact. energy: -0.482
local terms energy: -454.702486
where:
bonds (distance) C4'-P energy: -89.884
bonds (distance) P-C4' energy: -74.968
flat angles C4'-P-C4' energy: -108.490
flat angles P-C4'-P energy: -58.842
tors. eta vs tors. theta energy: -122.518
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -1369.859739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.859739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.758351 (E_RNA)
where:
Base-Base interactions energy: -926.256
where: short stacking energy: -405.269
Base-Backbone interact. energy: -2.085
local terms energy: -442.417300
where:
bonds (distance) C4'-P energy: -72.524
bonds (distance) P-C4' energy: -83.042
flat angles C4'-P-C4' energy: -101.151
flat angles P-C4'-P energy: -65.336
tors. eta vs tors. theta energy: -120.364
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: 6
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -1190.571381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.571381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.190846 (E_RNA)
where:
Base-Base interactions energy: -758.622
where: short stacking energy: -342.407
Base-Backbone interact. energy: -0.573
local terms energy: -433.996256
where:
bonds (distance) C4'-P energy: -89.287
bonds (distance) P-C4' energy: -86.892
flat angles C4'-P-C4' energy: -95.627
flat angles P-C4'-P energy: -64.872
tors. eta vs tors. theta energy: -97.317
Dist. restrs. and SS energy: 2.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -1125.079709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.079709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.262485 (E_RNA)
where:
Base-Base interactions energy: -723.861
where: short stacking energy: -303.683
Base-Backbone interact. energy: -3.140
local terms energy: -400.261511
where:
bonds (distance) C4'-P energy: -76.605
bonds (distance) P-C4' energy: -88.107
flat angles C4'-P-C4' energy: -89.956
flat angles P-C4'-P energy: -58.290
tors. eta vs tors. theta energy: -87.303
Dist. restrs. and SS energy: 2.183 (S_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: 441
Temperature: 1.300000
Total energy: -1065.193650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.193650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.558588 (E_RNA)
where:
Base-Base interactions energy: -695.706
where: short stacking energy: -278.833
Base-Backbone interact. energy: 0.544
local terms energy: -370.396945
where:
bonds (distance) C4'-P energy: -88.860
bonds (distance) P-C4' energy: -82.555
flat angles C4'-P-C4' energy: -79.875
flat angles P-C4'-P energy: -49.295
tors. eta vs tors. theta energy: -69.813
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: 10, replica: 9
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -1028.119124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.119124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.752963 (E_RNA)
where:
Base-Base interactions energy: -684.315
where: short stacking energy: -298.870
Base-Backbone interact. energy: 1.463
local terms energy: -346.900355
where:
bonds (distance) C4'-P energy: -76.108
bonds (distance) P-C4' energy: -55.527
flat angles C4'-P-C4' energy: -91.434
flat angles P-C4'-P energy: -52.318
tors. eta vs tors. theta energy: -71.513
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: 1, replica: 10
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -1769.013246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1769.013246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1769.810688 (E_RNA)
where:
Base-Base interactions energy: -1219.560
where: short stacking energy: -522.799
Base-Backbone interact. energy: -0.941
local terms energy: -549.310118
where:
bonds (distance) C4'-P energy: -104.581
bonds (distance) P-C4' energy: -87.593
flat angles C4'-P-C4' energy: -109.723
flat angles P-C4'-P energy: -78.740
tors. eta vs tors. theta energy: -168.674
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: 2, replica: 3
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -1666.448855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1666.448855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1667.375852 (E_RNA)
where:
Base-Base interactions energy: -1120.912
where: short stacking energy: -488.545
Base-Backbone interact. energy: -0.645
local terms energy: -545.818760
where:
bonds (distance) C4'-P energy: -87.344
bonds (distance) P-C4' energy: -108.940
flat angles C4'-P-C4' energy: -106.658
flat angles P-C4'-P energy: -81.974
tors. eta vs tors. theta energy: -160.903
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: 1
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -1606.349184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1606.349184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.912785 (E_RNA)
where:
Base-Base interactions energy: -1098.200
where: short stacking energy: -480.067
Base-Backbone interact. energy: -1.068
local terms energy: -508.644311
where:
bonds (distance) C4'-P energy: -89.051
bonds (distance) P-C4' energy: -99.500
flat angles C4'-P-C4' energy: -102.081
flat angles P-C4'-P energy: -69.460
tors. eta vs tors. theta energy: -148.553
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: 4, replica: 7
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -1540.315568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1540.315568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1542.054149 (E_RNA)
where:
Base-Base interactions energy: -1022.034
where: short stacking energy: -456.170
Base-Backbone interact. energy: -3.880
local terms energy: -516.139622
where:
bonds (distance) C4'-P energy: -94.085
bonds (distance) P-C4' energy: -92.720
flat angles C4'-P-C4' energy: -106.829
flat angles P-C4'-P energy: -77.429
tors. eta vs tors. theta energy: -145.077
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: 5, replica: 4
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -1356.356293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.356293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.033111 (E_RNA)
where:
Base-Base interactions energy: -877.646
where: short stacking energy: -405.546
Base-Backbone interact. energy: 0.701
local terms energy: -481.088911
where:
bonds (distance) C4'-P energy: -99.643
bonds (distance) P-C4' energy: -85.830
flat angles C4'-P-C4' energy: -103.206
flat angles P-C4'-P energy: -66.391
tors. eta vs tors. theta energy: -126.018
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -1275.325285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.325285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.427978 (E_RNA)
where:
Base-Base interactions energy: -830.529
where: short stacking energy: -374.813
Base-Backbone interact. energy: -1.399
local terms energy: -444.500152
where:
bonds (distance) C4'-P energy: -85.244
bonds (distance) P-C4' energy: -100.439
flat angles C4'-P-C4' energy: -90.611
flat angles P-C4'-P energy: -67.319
tors. eta vs tors. theta energy: -100.887
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -1210.375576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.375576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.093875 (E_RNA)
where:
Base-Base interactions energy: -808.307
where: short stacking energy: -341.297
Base-Backbone interact. energy: -1.810
local terms energy: -401.976980
where:
bonds (distance) C4'-P energy: -80.755
bonds (distance) P-C4' energy: -82.464
flat angles C4'-P-C4' energy: -89.151
flat angles P-C4'-P energy: -65.635
tors. eta vs tors. theta energy: -83.973
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: 8
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -1153.455391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.455391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.637675 (E_RNA)
where:
Base-Base interactions energy: -753.070
where: short stacking energy: -337.074
Base-Backbone interact. energy: 1.812
local terms energy: -403.380162
where:
bonds (distance) C4'-P energy: -75.343
bonds (distance) P-C4' energy: -89.842
flat angles C4'-P-C4' energy: -88.888
flat angles P-C4'-P energy: -68.773
tors. eta vs tors. theta energy: -80.534
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: 5
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -1009.243482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.243482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.330977 (E_RNA)
where:
Base-Base interactions energy: -664.691
where: short stacking energy: -296.356
Base-Backbone interact. energy: 0.496
local terms energy: -347.136531
where:
bonds (distance) C4'-P energy: -69.822
bonds (distance) P-C4' energy: -69.548
flat angles C4'-P-C4' energy: -85.726
flat angles P-C4'-P energy: -47.761
tors. eta vs tors. theta energy: -74.280
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -1071.144819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.144819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.249199 (E_RNA)
where:
Base-Base interactions energy: -709.600
where: short stacking energy: -299.127
Base-Backbone interact. energy: -0.247
local terms energy: -362.403025
where:
bonds (distance) C4'-P energy: -76.066
bonds (distance) P-C4' energy: -79.056
flat angles C4'-P-C4' energy: -71.359
flat angles P-C4'-P energy: -61.465
tors. eta vs tors. theta energy: -74.457
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: 1, replica: 10
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -1765.365276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1765.365276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1766.057964 (E_RNA)
where:
Base-Base interactions energy: -1205.591
where: short stacking energy: -525.272
Base-Backbone interact. energy: -4.680
local terms energy: -555.786386
where:
bonds (distance) C4'-P energy: -94.850
bonds (distance) P-C4' energy: -102.897
flat angles C4'-P-C4' energy: -113.030
flat angles P-C4'-P energy: -85.217
tors. eta vs tors. theta energy: -159.793
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -1673.306273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1673.306273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1673.790610 (E_RNA)
where:
Base-Base interactions energy: -1156.694
where: short stacking energy: -493.919
Base-Backbone interact. energy: -0.812
local terms energy: -516.283838
where:
bonds (distance) C4'-P energy: -88.781
bonds (distance) P-C4' energy: -87.545
flat angles C4'-P-C4' energy: -109.494
flat angles P-C4'-P energy: -73.482
tors. eta vs tors. theta energy: -156.982
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -1627.868290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1627.868290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1629.633968 (E_RNA)
where:
Base-Base interactions energy: -1126.386
where: short stacking energy: -475.497
Base-Backbone interact. energy: 1.067
local terms energy: -504.315626
where:
bonds (distance) C4'-P energy: -94.079
bonds (distance) P-C4' energy: -101.545
flat angles C4'-P-C4' energy: -103.751
flat angles P-C4'-P energy: -65.074
tors. eta vs tors. theta energy: -139.866
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: 4, replica: 7
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -1558.096945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.096945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1559.190726 (E_RNA)
where:
Base-Base interactions energy: -1032.605
where: short stacking energy: -454.172
Base-Backbone interact. energy: -1.685
local terms energy: -524.899962
where:
bonds (distance) C4'-P energy: -87.564
bonds (distance) P-C4' energy: -103.246
flat angles C4'-P-C4' energy: -117.342
flat angles P-C4'-P energy: -69.039
tors. eta vs tors. theta energy: -147.710
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: 5, replica: 4
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -1361.570712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.570712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.785641 (E_RNA)
where:
Base-Base interactions energy: -886.996
where: short stacking energy: -401.229
Base-Backbone interact. energy: -1.797
local terms energy: -473.992750
where:
bonds (distance) C4'-P energy: -88.414
bonds (distance) P-C4' energy: -86.681
flat angles C4'-P-C4' energy: -111.476
flat angles P-C4'-P energy: -69.421
tors. eta vs tors. theta energy: -118.001
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: 6, replica: 2
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -1277.574116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.574116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.487102 (E_RNA)
where:
Base-Base interactions energy: -836.030
where: short stacking energy: -359.294
Base-Backbone interact. energy: -2.457
local terms energy: -440.000102
where:
bonds (distance) C4'-P energy: -85.599
bonds (distance) P-C4' energy: -90.606
flat angles C4'-P-C4' energy: -89.666
flat angles P-C4'-P energy: -68.365
tors. eta vs tors. theta energy: -105.764
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: 7, replica: 6
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -1190.430811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.430811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.334690 (E_RNA)
where:
Base-Base interactions energy: -765.050
where: short stacking energy: -354.465
Base-Backbone interact. energy: 0.968
local terms energy: -428.252329
where:
bonds (distance) C4'-P energy: -87.928
bonds (distance) P-C4' energy: -102.144
flat angles C4'-P-C4' energy: -94.146
flat angles P-C4'-P energy: -52.630
tors. eta vs tors. theta energy: -91.404
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: 8, replica: 8
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -1100.029663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.029663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.278377 (E_RNA)
where:
Base-Base interactions energy: -719.616
where: short stacking energy: -292.776
Base-Backbone interact. energy: 0.137
local terms energy: -381.798983
where:
bonds (distance) C4'-P energy: -91.664
bonds (distance) P-C4' energy: -73.443
flat angles C4'-P-C4' energy: -86.536
flat angles P-C4'-P energy: -57.254
tors. eta vs tors. theta energy: -72.902
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: 9, replica: 5
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -998.383370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.383370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.149200 (E_RNA)
where:
Base-Base interactions energy: -621.036
where: short stacking energy: -276.579
Base-Backbone interact. energy: 2.326
local terms energy: -381.439144
where:
bonds (distance) C4'-P energy: -92.649
bonds (distance) P-C4' energy: -85.222
flat angles C4'-P-C4' energy: -78.982
flat angles P-C4'-P energy: -46.341
tors. eta vs tors. theta energy: -78.246
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: 10, replica: 9
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -1053.820585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.820585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.500407 (E_RNA)
where:
Base-Base interactions energy: -688.169
where: short stacking energy: -302.169
Base-Backbone interact. energy: -1.088
local terms energy: -366.243799
where:
bonds (distance) C4'-P energy: -81.045
bonds (distance) P-C4' energy: -60.482
flat angles C4'-P-C4' energy: -78.080
flat angles P-C4'-P energy: -60.523
tors. eta vs tors. theta energy: -86.113
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1761.630029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1761.630029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1762.300665 (E_RNA)
where:
Base-Base interactions energy: -1218.916
where: short stacking energy: -516.988
Base-Backbone interact. energy: -4.328
local terms energy: -539.056820
where:
bonds (distance) C4'-P energy: -98.075
bonds (distance) P-C4' energy: -94.721
flat angles C4'-P-C4' energy: -106.020
flat angles P-C4'-P energy: -78.853
tors. eta vs tors. theta energy: -161.388
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -1729.155349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1729.155349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1731.188913 (E_RNA)
where:
Base-Base interactions energy: -1180.351
where: short stacking energy: -508.521
Base-Backbone interact. energy: 0.628
local terms energy: -551.465470
where:
bonds (distance) C4'-P energy: -95.763
bonds (distance) P-C4' energy: -99.074
flat angles C4'-P-C4' energy: -111.794
flat angles P-C4'-P energy: -81.194
tors. eta vs tors. theta energy: -163.641
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: 3, replica: 1
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -1653.875266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1653.875266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.350861 (E_RNA)
where:
Base-Base interactions energy: -1131.816
where: short stacking energy: -481.476
Base-Backbone interact. energy: 0.360
local terms energy: -523.895119
where:
bonds (distance) C4'-P energy: -90.276
bonds (distance) P-C4' energy: -95.355
flat angles C4'-P-C4' energy: -106.268
flat angles P-C4'-P energy: -72.704
tors. eta vs tors. theta energy: -159.292
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: 4, replica: 7
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -1561.972090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.972090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.674467 (E_RNA)
where:
Base-Base interactions energy: -1050.946
where: short stacking energy: -470.470
Base-Backbone interact. energy: 2.371
local terms energy: -514.099209
where:
bonds (distance) C4'-P energy: -99.944
bonds (distance) P-C4' energy: -96.504
flat angles C4'-P-C4' energy: -102.334
flat angles P-C4'-P energy: -64.611
tors. eta vs tors. theta energy: -150.705
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: 5, replica: 4
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -1399.829889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1399.829889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1400.930425 (E_RNA)
where:
Base-Base interactions energy: -931.978
where: short stacking energy: -415.831
Base-Backbone interact. energy: 1.583
local terms energy: -470.536062
where:
bonds (distance) C4'-P energy: -86.657
bonds (distance) P-C4' energy: -88.052
flat angles C4'-P-C4' energy: -104.232
flat angles P-C4'-P energy: -70.506
tors. eta vs tors. theta energy: -121.088
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -1293.014910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.014910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.885308 (E_RNA)
where:
Base-Base interactions energy: -891.136
where: short stacking energy: -381.867
Base-Backbone interact. energy: -0.291
local terms energy: -403.458862
where:
bonds (distance) C4'-P energy: -78.705
bonds (distance) P-C4' energy: -83.899
flat angles C4'-P-C4' energy: -80.729
flat angles P-C4'-P energy: -61.914
tors. eta vs tors. theta energy: -98.212
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: 6
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -1182.346300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.346300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.388809 (E_RNA)
where:
Base-Base interactions energy: -764.307
where: short stacking energy: -353.911
Base-Backbone interact. energy: 1.914
local terms energy: -421.995900
where:
bonds (distance) C4'-P energy: -86.733
bonds (distance) P-C4' energy: -73.207
flat angles C4'-P-C4' energy: -83.484
flat angles P-C4'-P energy: -71.748
tors. eta vs tors. theta energy: -106.824
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: 8, replica: 8
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -1151.995518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.995518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.274155 (E_RNA)
where:
Base-Base interactions energy: -766.343
where: short stacking energy: -338.174
Base-Backbone interact. energy: -0.487
local terms energy: -386.444603
where:
bonds (distance) C4'-P energy: -73.200
bonds (distance) P-C4' energy: -83.297
flat angles C4'-P-C4' energy: -86.997
flat angles P-C4'-P energy: -50.799
tors. eta vs tors. theta energy: -92.152
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: 9
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -1076.355164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.355164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.899036 (E_RNA)
where:
Base-Base interactions energy: -706.667
where: short stacking energy: -317.314
Base-Backbone interact. energy: 2.095
local terms energy: -373.326722
where:
bonds (distance) C4'-P energy: -82.362
bonds (distance) P-C4' energy: -90.845
flat angles C4'-P-C4' energy: -89.072
flat angles P-C4'-P energy: -48.038
tors. eta vs tors. theta energy: -63.011
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: 10, replica: 5
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -977.906457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.906457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.783555 (E_RNA)
where:
Base-Base interactions energy: -637.842
where: short stacking energy: -267.187
Base-Backbone interact. energy: 0.141
local terms energy: -342.082557
where:
bonds (distance) C4'-P energy: -83.591
bonds (distance) P-C4' energy: -81.571
flat angles C4'-P-C4' energy: -69.276
flat angles P-C4'-P energy: -41.002
tors. eta vs tors. theta energy: -66.642
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: 1, replica: 10
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1762.498330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1762.498330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1763.063579 (E_RNA)
where:
Base-Base interactions energy: -1204.177
where: short stacking energy: -510.953
Base-Backbone interact. energy: -2.007
local terms energy: -556.878760
where:
bonds (distance) C4'-P energy: -95.399
bonds (distance) P-C4' energy: -105.102
flat angles C4'-P-C4' energy: -109.826
flat angles P-C4'-P energy: -80.596
tors. eta vs tors. theta energy: -165.956
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -1700.815869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1700.815869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1702.965079 (E_RNA)
where:
Base-Base interactions energy: -1145.311
where: short stacking energy: -501.321
Base-Backbone interact. energy: -0.721
local terms energy: -556.932978
where:
bonds (distance) C4'-P energy: -95.974
bonds (distance) P-C4' energy: -96.303
flat angles C4'-P-C4' energy: -124.737
flat angles P-C4'-P energy: -79.437
tors. eta vs tors. theta energy: -160.481
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: 3, replica: 3
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -1641.032594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1641.032594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.600714 (E_RNA)
where:
Base-Base interactions energy: -1123.526
where: short stacking energy: -480.778
Base-Backbone interact. energy: -0.737
local terms energy: -518.337129
where:
bonds (distance) C4'-P energy: -93.682
bonds (distance) P-C4' energy: -93.465
flat angles C4'-P-C4' energy: -111.433
flat angles P-C4'-P energy: -75.540
tors. eta vs tors. theta energy: -144.217
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: 7
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -1518.636697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1518.636697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1519.111927 (E_RNA)
where:
Base-Base interactions energy: -1031.817
where: short stacking energy: -467.649
Base-Backbone interact. energy: 2.247
local terms energy: -489.541486
where:
bonds (distance) C4'-P energy: -74.814
bonds (distance) P-C4' energy: -95.883
flat angles C4'-P-C4' energy: -108.194
flat angles P-C4'-P energy: -64.490
tors. eta vs tors. theta energy: -146.161
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: 5, replica: 4
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -1343.516648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.516648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.432266 (E_RNA)
where:
Base-Base interactions energy: -906.765
where: short stacking energy: -373.571
Base-Backbone interact. energy: -2.132
local terms energy: -435.535846
where:
bonds (distance) C4'-P energy: -83.672
bonds (distance) P-C4' energy: -87.467
flat angles C4'-P-C4' energy: -94.825
flat angles P-C4'-P energy: -58.311
tors. eta vs tors. theta energy: -111.260
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: 6, replica: 2
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -1290.147817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.147817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.282787 (E_RNA)
where:
Base-Base interactions energy: -872.668
where: short stacking energy: -397.125
Base-Backbone interact. energy: -1.699
local terms energy: -417.915399
where:
bonds (distance) C4'-P energy: -91.266
bonds (distance) P-C4' energy: -80.917
flat angles C4'-P-C4' energy: -84.670
flat angles P-C4'-P energy: -54.249
tors. eta vs tors. theta energy: -106.813
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: 7, replica: 6
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -1202.685074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.685074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.786836 (E_RNA)
where:
Base-Base interactions energy: -805.817
where: short stacking energy: -357.589
Base-Backbone interact. energy: 1.714
local terms energy: -399.683898
where:
bonds (distance) C4'-P energy: -73.112
bonds (distance) P-C4' energy: -72.393
flat angles C4'-P-C4' energy: -96.394
flat angles P-C4'-P energy: -61.463
tors. eta vs tors. theta energy: -96.322
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -1107.835454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.835454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.991307 (E_RNA)
where:
Base-Base interactions energy: -716.594
where: short stacking energy: -300.312
Base-Backbone interact. energy: 5.085
local terms energy: -397.482309
where:
bonds (distance) C4'-P energy: -86.289
bonds (distance) P-C4' energy: -86.287
flat angles C4'-P-C4' energy: -97.762
flat angles P-C4'-P energy: -55.535
tors. eta vs tors. theta energy: -71.610
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: 8
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -1112.073357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.073357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.574023 (E_RNA)
where:
Base-Base interactions energy: -705.560
where: short stacking energy: -303.148
Base-Backbone interact. energy: -2.081
local terms energy: -405.933112
where:
bonds (distance) C4'-P energy: -91.696
bonds (distance) P-C4' energy: -83.664
flat angles C4'-P-C4' energy: -97.597
flat angles P-C4'-P energy: -54.921
tors. eta vs tors. theta energy: -78.055
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: 10, replica: 5
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -1081.835333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.835333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.683175 (E_RNA)
where:
Base-Base interactions energy: -718.406
where: short stacking energy: -328.560
Base-Backbone interact. energy: 1.758
local terms energy: -366.035334
where:
bonds (distance) C4'-P energy: -72.551
bonds (distance) P-C4' energy: -78.934
flat angles C4'-P-C4' energy: -84.783
flat angles P-C4'-P energy: -48.374
tors. eta vs tors. theta energy: -81.394
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: 1, replica: 10
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -1751.415093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1751.415093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1752.030336 (E_RNA)
where:
Base-Base interactions energy: -1222.032
where: short stacking energy: -514.315
Base-Backbone interact. energy: -6.747
local terms energy: -523.251342
where:
bonds (distance) C4'-P energy: -98.469
bonds (distance) P-C4' energy: -91.639
flat angles C4'-P-C4' energy: -105.418
flat angles P-C4'-P energy: -67.019
tors. eta vs tors. theta energy: -160.707
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: 2, replica: 1
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -1696.393555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1696.393555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1698.266447 (E_RNA)
where:
Base-Base interactions energy: -1165.977
where: short stacking energy: -516.116
Base-Backbone interact. energy: -1.509
local terms energy: -530.780042
where:
bonds (distance) C4'-P energy: -79.625
bonds (distance) P-C4' energy: -97.777
flat angles C4'-P-C4' energy: -115.796
flat angles P-C4'-P energy: -72.222
tors. eta vs tors. theta energy: -165.361
Dist. restrs. and SS energy: 1.873 (S_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: 446
Temperature: 1.000000
Total energy: -1647.602249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.602249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1649.223855 (E_RNA)
where:
Base-Base interactions energy: -1144.635
where: short stacking energy: -489.825
Base-Backbone interact. energy: 3.546
local terms energy: -508.135749
where:
bonds (distance) C4'-P energy: -95.328
bonds (distance) P-C4' energy: -89.559
flat angles C4'-P-C4' energy: -100.286
flat angles P-C4'-P energy: -72.298
tors. eta vs tors. theta energy: -150.665
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: 4, replica: 7
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -1529.193071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.193071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1530.741488 (E_RNA)
where:
Base-Base interactions energy: -1030.148
where: short stacking energy: -447.243
Base-Backbone interact. energy: -0.355
local terms energy: -500.238613
where:
bonds (distance) C4'-P energy: -95.345
bonds (distance) P-C4' energy: -100.012
flat angles C4'-P-C4' energy: -97.228
flat angles P-C4'-P energy: -66.446
tors. eta vs tors. theta energy: -141.207
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: 5, replica: 2
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -1326.901776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.901776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.394367 (E_RNA)
where:
Base-Base interactions energy: -897.956
where: short stacking energy: -415.980
Base-Backbone interact. energy: 2.156
local terms energy: -431.594433
where:
bonds (distance) C4'-P energy: -80.432
bonds (distance) P-C4' energy: -77.020
flat angles C4'-P-C4' energy: -91.377
flat angles P-C4'-P energy: -67.895
tors. eta vs tors. theta energy: -114.871
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -1310.615781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.615781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.565450 (E_RNA)
where:
Base-Base interactions energy: -864.326
where: short stacking energy: -394.464
Base-Backbone interact. energy: -1.903
local terms energy: -445.336756
where:
bonds (distance) C4'-P energy: -80.118
bonds (distance) P-C4' energy: -83.508
flat angles C4'-P-C4' energy: -103.438
flat angles P-C4'-P energy: -57.095
tors. eta vs tors. theta energy: -121.178
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: 7, replica: 6
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -1184.459567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.459567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.314270 (E_RNA)
where:
Base-Base interactions energy: -750.840
where: short stacking energy: -350.281
Base-Backbone interact. energy: -1.657
local terms energy: -432.817599
where:
bonds (distance) C4'-P energy: -87.165
bonds (distance) P-C4' energy: -75.059
flat angles C4'-P-C4' energy: -109.154
flat angles P-C4'-P energy: -59.105
tors. eta vs tors. theta energy: -102.335
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: 9
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -1128.916486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.916486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.405414 (E_RNA)
where:
Base-Base interactions energy: -725.916
where: short stacking energy: -309.611
Base-Backbone interact. energy: -0.970
local terms energy: -403.518697
where:
bonds (distance) C4'-P energy: -86.724
bonds (distance) P-C4' energy: -84.117
flat angles C4'-P-C4' energy: -96.239
flat angles P-C4'-P energy: -51.839
tors. eta vs tors. theta energy: -84.601
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -1114.808422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.808422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.177231 (E_RNA)
where:
Base-Base interactions energy: -724.847
where: short stacking energy: -315.877
Base-Backbone interact. energy: -0.652
local terms energy: -390.678030
where:
bonds (distance) C4'-P energy: -82.893
bonds (distance) P-C4' energy: -89.931
flat angles C4'-P-C4' energy: -91.171
flat angles P-C4'-P energy: -50.000
tors. eta vs tors. theta energy: -76.682
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: 5
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -1062.959082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.959082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.203801 (E_RNA)
where:
Base-Base interactions energy: -700.528
where: short stacking energy: -309.766
Base-Backbone interact. energy: -0.134
local terms energy: -363.541467
where:
bonds (distance) C4'-P energy: -71.184
bonds (distance) P-C4' energy: -77.145
flat angles C4'-P-C4' energy: -87.782
flat angles P-C4'-P energy: -52.110
tors. eta vs tors. theta energy: -75.320
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: 1, replica: 10
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -1769.761715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1769.761715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1771.370215 (E_RNA)
where:
Base-Base interactions energy: -1228.472
where: short stacking energy: -527.877
Base-Backbone interact. energy: -2.262
local terms energy: -540.635798
where:
bonds (distance) C4'-P energy: -93.553
bonds (distance) P-C4' energy: -103.316
flat angles C4'-P-C4' energy: -109.923
flat angles P-C4'-P energy: -66.974
tors. eta vs tors. theta energy: -166.870
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: 2, replica: 1
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -1642.415858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.415858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.573405 (E_RNA)
where:
Base-Base interactions energy: -1128.061
where: short stacking energy: -478.449
Base-Backbone interact. energy: -1.452
local terms energy: -514.060486
where:
bonds (distance) C4'-P energy: -92.659
bonds (distance) P-C4' energy: -106.863
flat angles C4'-P-C4' energy: -96.792
flat angles P-C4'-P energy: -68.596
tors. eta vs tors. theta energy: -149.150
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: 3, replica: 3
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -1662.013155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1662.013155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1662.773890 (E_RNA)
where:
Base-Base interactions energy: -1146.409
where: short stacking energy: -482.715
Base-Backbone interact. energy: -0.487
local terms energy: -515.878422
where:
bonds (distance) C4'-P energy: -96.214
bonds (distance) P-C4' energy: -85.741
flat angles C4'-P-C4' energy: -115.532
flat angles P-C4'-P energy: -74.719
tors. eta vs tors. theta energy: -143.673
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -1561.303736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.303736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.071999 (E_RNA)
where:
Base-Base interactions energy: -1054.921
where: short stacking energy: -448.738
Base-Backbone interact. energy: -0.897
local terms energy: -506.253793
where:
bonds (distance) C4'-P energy: -89.692
bonds (distance) P-C4' energy: -90.964
flat angles C4'-P-C4' energy: -98.628
flat angles P-C4'-P energy: -80.585
tors. eta vs tors. theta energy: -146.383
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: 5, replica: 2
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -1305.705941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.705941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.301871 (E_RNA)
where:
Base-Base interactions energy: -865.802
where: short stacking energy: -388.693
Base-Backbone interact. energy: -2.864
local terms energy: -437.635772
where:
bonds (distance) C4'-P energy: -90.039
bonds (distance) P-C4' energy: -78.001
flat angles C4'-P-C4' energy: -93.376
flat angles P-C4'-P energy: -60.310
tors. eta vs tors. theta energy: -115.909
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -1314.665913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.665913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.623004 (E_RNA)
where:
Base-Base interactions energy: -883.892
where: short stacking energy: -390.997
Base-Backbone interact. energy: 0.601
local terms energy: -432.331405
where:
bonds (distance) C4'-P energy: -68.806
bonds (distance) P-C4' energy: -88.540
flat angles C4'-P-C4' energy: -102.367
flat angles P-C4'-P energy: -55.731
tors. eta vs tors. theta energy: -116.887
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: 7, replica: 6
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -1185.785707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.785707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.647749 (E_RNA)
where:
Base-Base interactions energy: -765.694
where: short stacking energy: -359.169
Base-Backbone interact. energy: 4.205
local terms energy: -426.158888
where:
bonds (distance) C4'-P energy: -90.562
bonds (distance) P-C4' energy: -95.503
flat angles C4'-P-C4' energy: -86.243
flat angles P-C4'-P energy: -58.075
tors. eta vs tors. theta energy: -95.775
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: 8, replica: 9
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -1124.260971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.260971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.545867 (E_RNA)
where:
Base-Base interactions energy: -734.039
where: short stacking energy: -335.037
Base-Backbone interact. energy: 1.253
local terms energy: -394.760685
where:
bonds (distance) C4'-P energy: -87.237
bonds (distance) P-C4' energy: -86.027
flat angles C4'-P-C4' energy: -77.049
flat angles P-C4'-P energy: -61.705
tors. eta vs tors. theta energy: -82.742
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: 9, replica: 8
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -1090.806800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.806800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.501980 (E_RNA)
where:
Base-Base interactions energy: -713.438
where: short stacking energy: -312.204
Base-Backbone interact. energy: -3.020
local terms energy: -376.043485
where:
bonds (distance) C4'-P energy: -95.208
bonds (distance) P-C4' energy: -70.999
flat angles C4'-P-C4' energy: -79.782
flat angles P-C4'-P energy: -46.179
tors. eta vs tors. theta energy: -83.876
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: 5
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -1049.106069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.106069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.778816 (E_RNA)
where:
Base-Base interactions energy: -697.538
where: short stacking energy: -289.685
Base-Backbone interact. energy: -0.491
local terms energy: -352.750041
where:
bonds (distance) C4'-P energy: -65.643
bonds (distance) P-C4' energy: -83.844
flat angles C4'-P-C4' energy: -83.311
flat angles P-C4'-P energy: -48.457
tors. eta vs tors. theta energy: -71.495
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: 1, replica: 10
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -1748.167986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1748.167986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1748.893982 (E_RNA)
where:
Base-Base interactions energy: -1219.173
where: short stacking energy: -501.566
Base-Backbone interact. energy: 0.046
local terms energy: -529.767543
where:
bonds (distance) C4'-P energy: -101.180
bonds (distance) P-C4' energy: -96.218
flat angles C4'-P-C4' energy: -110.318
flat angles P-C4'-P energy: -73.275
tors. eta vs tors. theta energy: -148.775
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: 2, replica: 1
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -1642.986677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.986677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1643.535504 (E_RNA)
where:
Base-Base interactions energy: -1106.912
where: short stacking energy: -485.350
Base-Backbone interact. energy: 1.741
local terms energy: -538.364480
where:
bonds (distance) C4'-P energy: -93.735
bonds (distance) P-C4' energy: -99.793
flat angles C4'-P-C4' energy: -115.478
flat angles P-C4'-P energy: -76.565
tors. eta vs tors. theta energy: -152.794
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -1635.738102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.738102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.215969 (E_RNA)
where:
Base-Base interactions energy: -1150.698
where: short stacking energy: -506.111
Base-Backbone interact. energy: -1.839
local terms energy: -484.678504
where:
bonds (distance) C4'-P energy: -68.354
bonds (distance) P-C4' energy: -84.313
flat angles C4'-P-C4' energy: -115.539
flat angles P-C4'-P energy: -70.684
tors. eta vs tors. theta energy: -145.788
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: 4, replica: 7
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -1600.730319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.730319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.871476 (E_RNA)
where:
Base-Base interactions energy: -1093.122
where: short stacking energy: -478.952
Base-Backbone interact. energy: 0.788
local terms energy: -510.538364
where:
bonds (distance) C4'-P energy: -77.028
bonds (distance) P-C4' energy: -90.411
flat angles C4'-P-C4' energy: -107.575
flat angles P-C4'-P energy: -80.254
tors. eta vs tors. theta energy: -155.270
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: 5, replica: 4
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -1357.319014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.319014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.508339 (E_RNA)
where:
Base-Base interactions energy: -896.501
where: short stacking energy: -410.054
Base-Backbone interact. energy: -1.563
local terms energy: -460.443905
where:
bonds (distance) C4'-P energy: -91.750
bonds (distance) P-C4' energy: -99.604
flat angles C4'-P-C4' energy: -92.105
flat angles P-C4'-P energy: -51.255
tors. eta vs tors. theta energy: -125.730
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: 2
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -1262.112129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.112129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.741888 (E_RNA)
where:
Base-Base interactions energy: -825.205
where: short stacking energy: -364.389
Base-Backbone interact. energy: -1.465
local terms energy: -436.072597
where:
bonds (distance) C4'-P energy: -88.031
bonds (distance) P-C4' energy: -92.077
flat angles C4'-P-C4' energy: -92.451
flat angles P-C4'-P energy: -63.229
tors. eta vs tors. theta energy: -100.284
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -1239.219742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.219742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.240824 (E_RNA)
where:
Base-Base interactions energy: -820.737
where: short stacking energy: -376.491
Base-Backbone interact. energy: -0.429
local terms energy: -419.073995
where:
bonds (distance) C4'-P energy: -80.536
bonds (distance) P-C4' energy: -73.164
flat angles C4'-P-C4' energy: -85.808
flat angles P-C4'-P energy: -61.066
tors. eta vs tors. theta energy: -118.500
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: 8, replica: 6
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -1130.794526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.794526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.844229 (E_RNA)
where:
Base-Base interactions energy: -748.552
where: short stacking energy: -303.605
Base-Backbone interact. energy: 0.482
local terms energy: -383.773482
where:
bonds (distance) C4'-P energy: -76.704
bonds (distance) P-C4' energy: -86.949
flat angles C4'-P-C4' energy: -87.816
flat angles P-C4'-P energy: -53.025
tors. eta vs tors. theta energy: -79.280
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: 9, replica: 8
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -1068.138955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.138955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.485102 (E_RNA)
where:
Base-Base interactions energy: -687.100
where: short stacking energy: -305.471
Base-Backbone interact. energy: 1.687
local terms energy: -385.072551
where:
bonds (distance) C4'-P energy: -91.588
bonds (distance) P-C4' energy: -79.473
flat angles C4'-P-C4' energy: -78.585
flat angles P-C4'-P energy: -53.261
tors. eta vs tors. theta energy: -82.165
Dist. restrs. and SS energy: 2.346 (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: 5
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -1018.358481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.358481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.803251 (E_RNA)
where:
Base-Base interactions energy: -646.453
where: short stacking energy: -275.390
Base-Backbone interact. energy: -0.251
local terms energy: -375.099494
where:
bonds (distance) C4'-P energy: -80.187
bonds (distance) P-C4' energy: -91.025
flat angles C4'-P-C4' energy: -81.412
flat angles P-C4'-P energy: -44.169
tors. eta vs tors. theta energy: -78.307
Dist. restrs. and SS energy: 3.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -1746.955462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1746.955462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1748.230926 (E_RNA)
where:
Base-Base interactions energy: -1191.393
where: short stacking energy: -516.106
Base-Backbone interact. energy: -1.706
local terms energy: -555.131885
where:
bonds (distance) C4'-P energy: -104.825
bonds (distance) P-C4' energy: -102.512
flat angles C4'-P-C4' energy: -118.420
flat angles P-C4'-P energy: -68.896
tors. eta vs tors. theta energy: -160.479
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: 3
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -1678.291319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.291319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1678.736393 (E_RNA)
where:
Base-Base interactions energy: -1150.524
where: short stacking energy: -478.701
Base-Backbone interact. energy: -0.221
local terms energy: -527.991796
where:
bonds (distance) C4'-P energy: -102.653
bonds (distance) P-C4' energy: -96.632
flat angles C4'-P-C4' energy: -105.792
flat angles P-C4'-P energy: -77.988
tors. eta vs tors. theta energy: -144.927
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: 1
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -1635.484033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1635.484033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1637.156924 (E_RNA)
where:
Base-Base interactions energy: -1117.851
where: short stacking energy: -488.300
Base-Backbone interact. energy: -0.714
local terms energy: -518.591378
where:
bonds (distance) C4'-P energy: -88.091
bonds (distance) P-C4' energy: -92.509
flat angles C4'-P-C4' energy: -107.848
flat angles P-C4'-P energy: -75.331
tors. eta vs tors. theta energy: -154.812
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: 4, replica: 7
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -1569.555360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.555360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1571.795999 (E_RNA)
where:
Base-Base interactions energy: -1084.203
where: short stacking energy: -459.985
Base-Backbone interact. energy: -2.096
local terms energy: -485.497181
where:
bonds (distance) C4'-P energy: -84.846
bonds (distance) P-C4' energy: -95.825
flat angles C4'-P-C4' energy: -94.384
flat angles P-C4'-P energy: -64.561
tors. eta vs tors. theta energy: -145.881
Dist. restrs. and SS energy: 2.241 (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: 4
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -1356.868457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.868457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.399514 (E_RNA)
where:
Base-Base interactions energy: -904.722
where: short stacking energy: -392.299
Base-Backbone interact. energy: -1.925
local terms energy: -450.752806
where:
bonds (distance) C4'-P energy: -79.048
bonds (distance) P-C4' energy: -90.536
flat angles C4'-P-C4' energy: -98.204
flat angles P-C4'-P energy: -63.798
tors. eta vs tors. theta energy: -119.167
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -1290.937051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.937051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.047986 (E_RNA)
where:
Base-Base interactions energy: -882.502
where: short stacking energy: -361.832
Base-Backbone interact. energy: -0.988
local terms energy: -408.557640
where:
bonds (distance) C4'-P energy: -79.635
bonds (distance) P-C4' energy: -78.932
flat angles C4'-P-C4' energy: -91.496
flat angles P-C4'-P energy: -70.035
tors. eta vs tors. theta energy: -88.460
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: 7, replica: 9
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -1198.050550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.050550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.127437 (E_RNA)
where:
Base-Base interactions energy: -787.628
where: short stacking energy: -352.308
Base-Backbone interact. energy: 3.242
local terms energy: -414.741412
where:
bonds (distance) C4'-P energy: -80.752
bonds (distance) P-C4' energy: -81.315
flat angles C4'-P-C4' energy: -94.496
flat angles P-C4'-P energy: -61.488
tors. eta vs tors. theta energy: -96.691
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: 8, replica: 6
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -1106.145388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.145388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.773196 (E_RNA)
where:
Base-Base interactions energy: -727.898
where: short stacking energy: -311.904
Base-Backbone interact. energy: 1.655
local terms energy: -380.530252
where:
bonds (distance) C4'-P energy: -87.695
bonds (distance) P-C4' energy: -86.675
flat angles C4'-P-C4' energy: -72.331
flat angles P-C4'-P energy: -51.774
tors. eta vs tors. theta energy: -82.055
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: 8
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -1106.996311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.996311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.759592 (E_RNA)
where:
Base-Base interactions energy: -721.435
where: short stacking energy: -318.807
Base-Backbone interact. energy: -2.238
local terms energy: -384.085948
where:
bonds (distance) C4'-P energy: -86.979
bonds (distance) P-C4' energy: -62.351
flat angles C4'-P-C4' energy: -97.304
flat angles P-C4'-P energy: -56.872
tors. eta vs tors. theta energy: -80.581
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: 10, replica: 5
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -1075.119722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.119722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.789173 (E_RNA)
where:
Base-Base interactions energy: -730.550
where: short stacking energy: -309.540
Base-Backbone interact. energy: -0.842
local terms energy: -344.397423
where:
bonds (distance) C4'-P energy: -77.609
bonds (distance) P-C4' energy: -78.778
flat angles C4'-P-C4' energy: -69.323
flat angles P-C4'-P energy: -41.010
tors. eta vs tors. theta energy: -77.678
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: 1, replica: 3
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -1778.372059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1778.372059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1780.174264 (E_RNA)
where:
Base-Base interactions energy: -1224.438
where: short stacking energy: -528.358
Base-Backbone interact. energy: -0.542
local terms energy: -555.193879
where:
bonds (distance) C4'-P energy: -89.151
bonds (distance) P-C4' energy: -101.805
flat angles C4'-P-C4' energy: -112.243
flat angles P-C4'-P energy: -78.572
tors. eta vs tors. theta energy: -173.423
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -1735.790320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1735.790320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1736.569139 (E_RNA)
where:
Base-Base interactions energy: -1206.728
where: short stacking energy: -496.342
Base-Backbone interact. energy: -0.345
local terms energy: -529.495277
where:
bonds (distance) C4'-P energy: -83.580
bonds (distance) P-C4' energy: -102.328
flat angles C4'-P-C4' energy: -112.758
flat angles P-C4'-P energy: -68.667
tors. eta vs tors. theta energy: -162.163
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -1645.811536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1645.811536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1646.640883 (E_RNA)
where:
Base-Base interactions energy: -1132.231
where: short stacking energy: -488.321
Base-Backbone interact. energy: -1.793
local terms energy: -512.616657
where:
bonds (distance) C4'-P energy: -80.243
bonds (distance) P-C4' energy: -91.780
flat angles C4'-P-C4' energy: -121.426
flat angles P-C4'-P energy: -69.119
tors. eta vs tors. theta energy: -150.048
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: 4, replica: 1
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -1580.571494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1580.571494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1582.374156 (E_RNA)
where:
Base-Base interactions energy: -1084.147
where: short stacking energy: -451.217
Base-Backbone interact. energy: -0.063
local terms energy: -498.164435
where:
bonds (distance) C4'-P energy: -104.231
bonds (distance) P-C4' energy: -81.864
flat angles C4'-P-C4' energy: -115.649
flat angles P-C4'-P energy: -59.604
tors. eta vs tors. theta energy: -136.817
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: 4
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -1360.208628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.208628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.137698 (E_RNA)
where:
Base-Base interactions energy: -902.005
where: short stacking energy: -407.316
Base-Backbone interact. energy: -1.276
local terms energy: -458.856582
where:
bonds (distance) C4'-P energy: -75.263
bonds (distance) P-C4' energy: -87.564
flat angles C4'-P-C4' energy: -102.855
flat angles P-C4'-P energy: -69.759
tors. eta vs tors. theta energy: -123.416
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: 6, replica: 2
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -1250.129356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.129356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.718559 (E_RNA)
where:
Base-Base interactions energy: -834.197
where: short stacking energy: -361.308
Base-Backbone interact. energy: -0.582
local terms energy: -415.939899
where:
bonds (distance) C4'-P energy: -84.631
bonds (distance) P-C4' energy: -93.296
flat angles C4'-P-C4' energy: -91.361
flat angles P-C4'-P energy: -47.896
tors. eta vs tors. theta energy: -98.756
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: 7, replica: 9
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -1170.895237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.895237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.355236 (E_RNA)
where:
Base-Base interactions energy: -780.276
where: short stacking energy: -334.798
Base-Backbone interact. energy: -1.778
local terms energy: -390.301822
where:
bonds (distance) C4'-P energy: -77.173
bonds (distance) P-C4' energy: -72.980
flat angles C4'-P-C4' energy: -95.295
flat angles P-C4'-P energy: -58.632
tors. eta vs tors. theta energy: -86.222
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: 8, replica: 6
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -1132.190806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.190806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.368916 (E_RNA)
where:
Base-Base interactions energy: -737.133
where: short stacking energy: -311.854
Base-Backbone interact. energy: -1.568
local terms energy: -394.667716
where:
bonds (distance) C4'-P energy: -79.227
bonds (distance) P-C4' energy: -78.329
flat angles C4'-P-C4' energy: -99.178
flat angles P-C4'-P energy: -55.275
tors. eta vs tors. theta energy: -82.659
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: 8
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -1105.174152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.174152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.231412 (E_RNA)
where:
Base-Base interactions energy: -744.080
where: short stacking energy: -317.197
Base-Backbone interact. energy: -0.367
local terms energy: -361.784594
where:
bonds (distance) C4'-P energy: -75.556
bonds (distance) P-C4' energy: -77.397
flat angles C4'-P-C4' energy: -77.838
flat angles P-C4'-P energy: -59.398
tors. eta vs tors. theta energy: -71.595
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: 5
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -1076.484141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.484141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.515849 (E_RNA)
where:
Base-Base interactions energy: -708.095
where: short stacking energy: -308.126
Base-Backbone interact. energy: 1.332
local terms energy: -371.753448
where:
bonds (distance) C4'-P energy: -86.598
bonds (distance) P-C4' energy: -70.171
flat angles C4'-P-C4' energy: -73.246
flat angles P-C4'-P energy: -64.440
tors. eta vs tors. theta energy: -77.299
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: 1, replica: 3
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -1769.966255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1769.966255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1771.654715 (E_RNA)
where:
Base-Base interactions energy: -1217.113
where: short stacking energy: -539.133
Base-Backbone interact. energy: -0.875
local terms energy: -553.666574
where:
bonds (distance) C4'-P energy: -89.590
bonds (distance) P-C4' energy: -98.867
flat angles C4'-P-C4' energy: -117.602
flat angles P-C4'-P energy: -74.932
tors. eta vs tors. theta energy: -172.675
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: 2, replica: 10
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -1690.694651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.694651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.561164 (E_RNA)
where:
Base-Base interactions energy: -1171.362
where: short stacking energy: -494.864
Base-Backbone interact. energy: -2.174
local terms energy: -518.025792
where:
bonds (distance) C4'-P energy: -89.470
bonds (distance) P-C4' energy: -86.069
flat angles C4'-P-C4' energy: -117.490
flat angles P-C4'-P energy: -66.744
tors. eta vs tors. theta energy: -158.253
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -1613.131785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1613.131785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1614.589832 (E_RNA)
where:
Base-Base interactions energy: -1093.251
where: short stacking energy: -480.385
Base-Backbone interact. energy: -0.579
local terms energy: -520.759913
where:
bonds (distance) C4'-P energy: -87.016
bonds (distance) P-C4' energy: -95.361
flat angles C4'-P-C4' energy: -116.205
flat angles P-C4'-P energy: -77.002
tors. eta vs tors. theta energy: -145.177
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: 1
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -1534.506168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1534.506168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1535.609575 (E_RNA)
where:
Base-Base interactions energy: -1062.576
where: short stacking energy: -440.839
Base-Backbone interact. energy: 1.714
local terms energy: -474.746941
where:
bonds (distance) C4'-P energy: -90.356
bonds (distance) P-C4' energy: -80.476
flat angles C4'-P-C4' energy: -107.262
flat angles P-C4'-P energy: -53.207
tors. eta vs tors. theta energy: -143.446
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -1386.834011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.834011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1387.617112 (E_RNA)
where:
Base-Base interactions energy: -945.854
where: short stacking energy: -413.791
Base-Backbone interact. energy: 1.548
local terms energy: -443.311706
where:
bonds (distance) C4'-P energy: -83.937
bonds (distance) P-C4' energy: -94.365
flat angles C4'-P-C4' energy: -93.689
flat angles P-C4'-P energy: -50.222
tors. eta vs tors. theta energy: -121.099
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: 6, replica: 2
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -1288.155205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.155205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.127809 (E_RNA)
where:
Base-Base interactions energy: -839.123
where: short stacking energy: -376.331
Base-Backbone interact. energy: -2.009
local terms energy: -447.995364
where:
bonds (distance) C4'-P energy: -75.216
bonds (distance) P-C4' energy: -90.589
flat angles C4'-P-C4' energy: -101.628
flat angles P-C4'-P energy: -72.850
tors. eta vs tors. theta energy: -107.712
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -1193.029920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.029920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.311185 (E_RNA)
where:
Base-Base interactions energy: -778.169
where: short stacking energy: -332.958
Base-Backbone interact. energy: -1.532
local terms energy: -414.610709
where:
bonds (distance) C4'-P energy: -79.459
bonds (distance) P-C4' energy: -93.550
flat angles C4'-P-C4' energy: -94.487
flat angles P-C4'-P energy: -67.956
tors. eta vs tors. theta energy: -79.159
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: 8
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -1157.972816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.972816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.544920 (E_RNA)
where:
Base-Base interactions energy: -762.963
where: short stacking energy: -334.703
Base-Backbone interact. energy: 0.677
local terms energy: -397.258637
where:
bonds (distance) C4'-P energy: -86.360
bonds (distance) P-C4' energy: -74.484
flat angles C4'-P-C4' energy: -86.847
flat angles P-C4'-P energy: -67.111
tors. eta vs tors. theta energy: -82.457
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: 9, replica: 6
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -1126.948915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.948915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.448937 (E_RNA)
where:
Base-Base interactions energy: -745.341
where: short stacking energy: -319.999
Base-Backbone interact. energy: -1.095
local terms energy: -383.013034
where:
bonds (distance) C4'-P energy: -85.130
bonds (distance) P-C4' energy: -84.955
flat angles C4'-P-C4' energy: -80.281
flat angles P-C4'-P energy: -55.935
tors. eta vs tors. theta energy: -76.712
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: 5
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -1060.689279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.689279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.577828 (E_RNA)
where:
Base-Base interactions energy: -681.441
where: short stacking energy: -296.828
Base-Backbone interact. energy: -0.452
local terms energy: -380.685460
where:
bonds (distance) C4'-P energy: -82.757
bonds (distance) P-C4' energy: -94.548
flat angles C4'-P-C4' energy: -79.542
flat angles P-C4'-P energy: -51.968
tors. eta vs tors. theta energy: -71.870
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: 1, replica: 3
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -1760.692861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1760.692861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1761.449803 (E_RNA)
where:
Base-Base interactions energy: -1210.870
where: short stacking energy: -529.738
Base-Backbone interact. energy: -1.040
local terms energy: -549.539316
where:
bonds (distance) C4'-P energy: -90.923
bonds (distance) P-C4' energy: -99.656
flat angles C4'-P-C4' energy: -116.439
flat angles P-C4'-P energy: -77.392
tors. eta vs tors. theta energy: -165.130
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: 10
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -1687.619900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1687.619900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1688.387318 (E_RNA)
where:
Base-Base interactions energy: -1178.789
where: short stacking energy: -506.017
Base-Backbone interact. energy: -1.203
local terms energy: -508.395813
where:
bonds (distance) C4'-P energy: -85.042
bonds (distance) P-C4' energy: -84.403
flat angles C4'-P-C4' energy: -109.632
flat angles P-C4'-P energy: -75.648
tors. eta vs tors. theta energy: -153.671
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: 7
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -1622.255768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1622.255768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1623.162830 (E_RNA)
where:
Base-Base interactions energy: -1115.061
where: short stacking energy: -479.128
Base-Backbone interact. energy: -1.541
local terms energy: -506.560331
where:
bonds (distance) C4'-P energy: -89.105
bonds (distance) P-C4' energy: -91.720
flat angles C4'-P-C4' energy: -107.300
flat angles P-C4'-P energy: -63.868
tors. eta vs tors. theta energy: -154.567
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: 1
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -1542.233043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1542.233043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1542.976134 (E_RNA)
where:
Base-Base interactions energy: -1052.920
where: short stacking energy: -470.890
Base-Backbone interact. energy: -1.506
local terms energy: -488.549680
where:
bonds (distance) C4'-P energy: -73.942
bonds (distance) P-C4' energy: -90.940
flat angles C4'-P-C4' energy: -114.812
flat angles P-C4'-P energy: -67.391
tors. eta vs tors. theta energy: -141.465
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: 5, replica: 4
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -1357.914436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.914436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.835670 (E_RNA)
where:
Base-Base interactions energy: -925.137
where: short stacking energy: -405.090
Base-Backbone interact. energy: 3.047
local terms energy: -437.746160
where:
bonds (distance) C4'-P energy: -81.441
bonds (distance) P-C4' energy: -89.264
flat angles C4'-P-C4' energy: -89.328
flat angles P-C4'-P energy: -67.490
tors. eta vs tors. theta energy: -110.224
Dist. restrs. and SS energy: 1.921 (S_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: 452
Temperature: 1.150000
Total energy: -1263.874859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.874859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.197361 (E_RNA)
where:
Base-Base interactions energy: -860.695
where: short stacking energy: -362.387
Base-Backbone interact. energy: 1.642
local terms energy: -407.144176
where:
bonds (distance) C4'-P energy: -72.112
bonds (distance) P-C4' energy: -86.902
flat angles C4'-P-C4' energy: -88.265
flat angles P-C4'-P energy: -67.753
tors. eta vs tors. theta energy: -92.112
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: 7, replica: 9
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -1160.020193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.020193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.578288 (E_RNA)
where:
Base-Base interactions energy: -762.126
where: short stacking energy: -325.507
Base-Backbone interact. energy: 1.525
local terms energy: -399.977807
where:
bonds (distance) C4'-P energy: -89.685
bonds (distance) P-C4' energy: -82.159
flat angles C4'-P-C4' energy: -86.869
flat angles P-C4'-P energy: -51.973
tors. eta vs tors. theta energy: -89.292
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -1172.765193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.765193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.799382 (E_RNA)
where:
Base-Base interactions energy: -779.070
where: short stacking energy: -332.141
Base-Backbone interact. energy: 0.349
local terms energy: -395.078374
where:
bonds (distance) C4'-P energy: -78.909
bonds (distance) P-C4' energy: -65.483
flat angles C4'-P-C4' energy: -91.235
flat angles P-C4'-P energy: -62.140
tors. eta vs tors. theta energy: -97.311
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: 9, replica: 6
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -1120.465103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.465103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.641096 (E_RNA)
where:
Base-Base interactions energy: -733.674
where: short stacking energy: -317.300
Base-Backbone interact. energy: 0.683
local terms energy: -388.650986
where:
bonds (distance) C4'-P energy: -82.595
bonds (distance) P-C4' energy: -81.701
flat angles C4'-P-C4' energy: -81.853
flat angles P-C4'-P energy: -61.727
tors. eta vs tors. theta energy: -80.776
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: 10, replica: 5
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -999.582316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.582316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.821524 (E_RNA)
where:
Base-Base interactions energy: -653.265
where: short stacking energy: -259.692
Base-Backbone interact. energy: 5.278
local terms energy: -352.834108
where:
bonds (distance) C4'-P energy: -94.922
bonds (distance) P-C4' energy: -79.065
flat angles C4'-P-C4' energy: -80.425
flat angles P-C4'-P energy: -45.900
tors. eta vs tors. theta energy: -52.522
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -1772.517098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1772.517098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1773.524390 (E_RNA)
where:
Base-Base interactions energy: -1198.753
where: short stacking energy: -533.493
Base-Backbone interact. energy: -1.230
local terms energy: -573.541862
where:
bonds (distance) C4'-P energy: -91.245
bonds (distance) P-C4' energy: -104.798
flat angles C4'-P-C4' energy: -122.725
flat angles P-C4'-P energy: -78.591
tors. eta vs tors. theta energy: -176.183
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: 7
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -1634.133085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.133085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1634.918264 (E_RNA)
where:
Base-Base interactions energy: -1109.649
where: short stacking energy: -493.495
Base-Backbone interact. energy: -2.441
local terms energy: -522.827760
where:
bonds (distance) C4'-P energy: -90.208
bonds (distance) P-C4' energy: -96.789
flat angles C4'-P-C4' energy: -104.332
flat angles P-C4'-P energy: -76.587
tors. eta vs tors. theta energy: -154.912
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -1609.559574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1609.559574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1610.817587 (E_RNA)
where:
Base-Base interactions energy: -1090.000
where: short stacking energy: -465.501
Base-Backbone interact. energy: 0.159
local terms energy: -520.977023
where:
bonds (distance) C4'-P energy: -96.397
bonds (distance) P-C4' energy: -98.881
flat angles C4'-P-C4' energy: -108.456
flat angles P-C4'-P energy: -73.814
tors. eta vs tors. theta energy: -143.429
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: 1
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -1531.729442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1531.729442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1533.059987 (E_RNA)
where:
Base-Base interactions energy: -1039.479
where: short stacking energy: -447.351
Base-Backbone interact. energy: -0.541
local terms energy: -493.040710
where:
bonds (distance) C4'-P energy: -75.768
bonds (distance) P-C4' energy: -90.074
flat angles C4'-P-C4' energy: -114.027
flat angles P-C4'-P energy: -69.309
tors. eta vs tors. theta energy: -143.863
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: 453
Temperature: 1.100000
Total energy: -1364.077105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.077105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.767004 (E_RNA)
where:
Base-Base interactions energy: -909.635
where: short stacking energy: -403.615
Base-Backbone interact. energy: -0.485
local terms energy: -455.646705
where:
bonds (distance) C4'-P energy: -83.605
bonds (distance) P-C4' energy: -88.568
flat angles C4'-P-C4' energy: -100.314
flat angles P-C4'-P energy: -69.050
tors. eta vs tors. theta energy: -114.110
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: 6, replica: 2
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -1302.304852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.304852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.634313 (E_RNA)
where:
Base-Base interactions energy: -847.145
where: short stacking energy: -381.978
Base-Backbone interact. energy: -2.175
local terms energy: -454.314599
where:
bonds (distance) C4'-P energy: -84.280
bonds (distance) P-C4' energy: -89.075
flat angles C4'-P-C4' energy: -102.975
flat angles P-C4'-P energy: -63.522
tors. eta vs tors. theta energy: -114.463
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: 7, replica: 9
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -1228.318826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.318826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.526845 (E_RNA)
where:
Base-Base interactions energy: -818.795
where: short stacking energy: -367.108
Base-Backbone interact. energy: -1.319
local terms energy: -409.412741
where:
bonds (distance) C4'-P energy: -84.728
bonds (distance) P-C4' energy: -89.250
flat angles C4'-P-C4' energy: -84.236
flat angles P-C4'-P energy: -61.446
tors. eta vs tors. theta energy: -89.754
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: 8
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -1169.939001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.939001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.502325 (E_RNA)
where:
Base-Base interactions energy: -752.559
where: short stacking energy: -305.914
Base-Backbone interact. energy: 1.408
local terms energy: -421.351787
where:
bonds (distance) C4'-P energy: -92.767
bonds (distance) P-C4' energy: -82.178
flat angles C4'-P-C4' energy: -96.266
flat angles P-C4'-P energy: -67.031
tors. eta vs tors. theta energy: -83.110
Dist. restrs. and SS energy: 2.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -1136.498556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.498556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.051817 (E_RNA)
where:
Base-Base interactions energy: -773.249
where: short stacking energy: -337.916
Base-Backbone interact. energy: 2.636
local terms energy: -368.438867
where:
bonds (distance) C4'-P energy: -65.341
bonds (distance) P-C4' energy: -73.059
flat angles C4'-P-C4' energy: -76.203
flat angles P-C4'-P energy: -63.778
tors. eta vs tors. theta energy: -90.058
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: 10, replica: 5
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -1034.407113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.407113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.446608 (E_RNA)
where:
Base-Base interactions energy: -685.286
where: short stacking energy: -307.576
Base-Backbone interact. energy: -1.690
local terms energy: -348.470930
where:
bonds (distance) C4'-P energy: -71.072
bonds (distance) P-C4' energy: -82.100
flat angles C4'-P-C4' energy: -75.128
flat angles P-C4'-P energy: -35.255
tors. eta vs tors. theta energy: -84.916
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: 1, replica: 3
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -1777.500408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1777.500408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1778.619050 (E_RNA)
where:
Base-Base interactions energy: -1208.614
where: short stacking energy: -538.294
Base-Backbone interact. energy: -2.001
local terms energy: -568.003920
where:
bonds (distance) C4'-P energy: -92.349
bonds (distance) P-C4' energy: -108.697
flat angles C4'-P-C4' energy: -115.839
flat angles P-C4'-P energy: -80.626
tors. eta vs tors. theta energy: -170.493
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: 2, replica: 7
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -1654.987647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.987647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.988207 (E_RNA)
where:
Base-Base interactions energy: -1114.841
where: short stacking energy: -504.855
Base-Backbone interact. energy: -0.718
local terms energy: -540.429650
where:
bonds (distance) C4'-P energy: -93.447
bonds (distance) P-C4' energy: -97.221
flat angles C4'-P-C4' energy: -116.469
flat angles P-C4'-P energy: -67.334
tors. eta vs tors. theta energy: -165.959
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: 10
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -1651.484990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1651.484990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1652.939586 (E_RNA)
where:
Base-Base interactions energy: -1166.623
where: short stacking energy: -481.404
Base-Backbone interact. energy: -1.339
local terms energy: -484.977275
where:
bonds (distance) C4'-P energy: -100.863
bonds (distance) P-C4' energy: -75.253
flat angles C4'-P-C4' energy: -97.352
flat angles P-C4'-P energy: -63.833
tors. eta vs tors. theta energy: -147.676
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: 4, replica: 1
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -1520.333941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1520.333941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1523.300586 (E_RNA)
where:
Base-Base interactions energy: -1053.485
where: short stacking energy: -455.408
Base-Backbone interact. energy: -1.480
local terms energy: -468.335642
where:
bonds (distance) C4'-P energy: -80.682
bonds (distance) P-C4' energy: -92.927
flat angles C4'-P-C4' energy: -98.133
flat angles P-C4'-P energy: -61.954
tors. eta vs tors. theta energy: -134.640
Dist. restrs. and SS energy: 2.967 (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: 4
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -1353.827793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.827793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.985711 (E_RNA)
where:
Base-Base interactions energy: -889.489
where: short stacking energy: -384.206
Base-Backbone interact. energy: -0.354
local terms energy: -465.142639
where:
bonds (distance) C4'-P energy: -82.769
bonds (distance) P-C4' energy: -89.868
flat angles C4'-P-C4' energy: -107.254
flat angles P-C4'-P energy: -64.826
tors. eta vs tors. theta energy: -120.425
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: 2
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -1307.320066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.320066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.939180 (E_RNA)
where:
Base-Base interactions energy: -839.766
where: short stacking energy: -358.752
Base-Backbone interact. energy: -1.656
local terms energy: -467.517320
where:
bonds (distance) C4'-P energy: -95.707
bonds (distance) P-C4' energy: -89.470
flat angles C4'-P-C4' energy: -101.112
flat angles P-C4'-P energy: -76.052
tors. eta vs tors. theta energy: -105.175
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: 7, replica: 9
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -1208.989468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.989468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.263566 (E_RNA)
where:
Base-Base interactions energy: -793.351
where: short stacking energy: -360.861
Base-Backbone interact. energy: -1.643
local terms energy: -415.269344
where:
bonds (distance) C4'-P energy: -86.140
bonds (distance) P-C4' energy: -89.095
flat angles C4'-P-C4' energy: -82.091
flat angles P-C4'-P energy: -57.410
tors. eta vs tors. theta energy: -100.533
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: 8, replica: 8
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -1162.039180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.039180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.923767 (E_RNA)
where:
Base-Base interactions energy: -749.660
where: short stacking energy: -314.649
Base-Backbone interact. energy: -0.802
local terms energy: -413.461965
where:
bonds (distance) C4'-P energy: -84.879
bonds (distance) P-C4' energy: -94.032
flat angles C4'-P-C4' energy: -83.131
flat angles P-C4'-P energy: -51.741
tors. eta vs tors. theta energy: -99.679
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: 9, replica: 6
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -1098.180965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.180965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.582564 (E_RNA)
where:
Base-Base interactions energy: -691.789
where: short stacking energy: -298.648
Base-Backbone interact. energy: -1.702
local terms energy: -407.091489
where:
bonds (distance) C4'-P energy: -86.386
bonds (distance) P-C4' energy: -86.350
flat angles C4'-P-C4' energy: -89.419
flat angles P-C4'-P energy: -62.276
tors. eta vs tors. theta energy: -82.660
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: 10, replica: 5
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -981.580105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.580105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.857219 (E_RNA)
where:
Base-Base interactions energy: -640.840
where: short stacking energy: -274.790
Base-Backbone interact. energy: -0.488
local terms energy: -342.529390
where:
bonds (distance) C4'-P energy: -67.052
bonds (distance) P-C4' energy: -90.170
flat angles C4'-P-C4' energy: -86.305
flat angles P-C4'-P energy: -35.303
tors. eta vs tors. theta energy: -63.700
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -1763.242225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1763.242225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1764.243553 (E_RNA)
where:
Base-Base interactions energy: -1232.514
where: short stacking energy: -537.788
Base-Backbone interact. energy: -1.598
local terms energy: -530.131660
where:
bonds (distance) C4'-P energy: -90.913
bonds (distance) P-C4' energy: -96.294
flat angles C4'-P-C4' energy: -102.905
flat angles P-C4'-P energy: -74.927
tors. eta vs tors. theta energy: -165.093
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: 2, replica: 7
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -1639.575708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1639.575708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1640.156437 (E_RNA)
where:
Base-Base interactions energy: -1134.321
where: short stacking energy: -489.952
Base-Backbone interact. energy: -0.534
local terms energy: -505.301947
where:
bonds (distance) C4'-P energy: -90.434
bonds (distance) P-C4' energy: -75.581
flat angles C4'-P-C4' energy: -110.734
flat angles P-C4'-P energy: -68.247
tors. eta vs tors. theta energy: -160.306
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: 455
Temperature: 1.000000
Total energy: -1675.990276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.990276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1676.437295 (E_RNA)
where:
Base-Base interactions energy: -1152.044
where: short stacking energy: -477.087
Base-Backbone interact. energy: -1.580
local terms energy: -522.812839
where:
bonds (distance) C4'-P energy: -94.633
bonds (distance) P-C4' energy: -103.558
flat angles C4'-P-C4' energy: -110.129
flat angles P-C4'-P energy: -65.733
tors. eta vs tors. theta energy: -148.759
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: 4, replica: 1
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -1545.437847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1545.437847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1546.494314 (E_RNA)
where:
Base-Base interactions energy: -1057.912
where: short stacking energy: -475.775
Base-Backbone interact. energy: -0.630
local terms energy: -487.952083
where:
bonds (distance) C4'-P energy: -81.328
bonds (distance) P-C4' energy: -87.787
flat angles C4'-P-C4' energy: -104.986
flat angles P-C4'-P energy: -70.782
tors. eta vs tors. theta energy: -143.069
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -1391.230146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1391.230146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.215942 (E_RNA)
where:
Base-Base interactions energy: -919.216
where: short stacking energy: -403.884
Base-Backbone interact. energy: -1.845
local terms energy: -471.155290
where:
bonds (distance) C4'-P energy: -79.223
bonds (distance) P-C4' energy: -92.882
flat angles C4'-P-C4' energy: -102.847
flat angles P-C4'-P energy: -69.757
tors. eta vs tors. theta energy: -126.447
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: 2
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -1314.244035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.244035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.831431 (E_RNA)
where:
Base-Base interactions energy: -870.867
where: short stacking energy: -362.586
Base-Backbone interact. energy: 0.319
local terms energy: -445.283823
where:
bonds (distance) C4'-P energy: -86.417
bonds (distance) P-C4' energy: -72.483
flat angles C4'-P-C4' energy: -96.536
flat angles P-C4'-P energy: -74.757
tors. eta vs tors. theta energy: -115.091
Dist. restrs. and SS energy: 1.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -1218.067038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.067038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.533549 (E_RNA)
where:
Base-Base interactions energy: -793.451
where: short stacking energy: -358.906
Base-Backbone interact. energy: -1.737
local terms energy: -424.345283
where:
bonds (distance) C4'-P energy: -87.872
bonds (distance) P-C4' energy: -80.924
flat angles C4'-P-C4' energy: -90.155
flat angles P-C4'-P energy: -59.581
tors. eta vs tors. theta energy: -105.814
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -1142.048423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.048423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.565883 (E_RNA)
where:
Base-Base interactions energy: -766.918
where: short stacking energy: -335.934
Base-Backbone interact. energy: -1.079
local terms energy: -376.567993
where:
bonds (distance) C4'-P energy: -64.614
bonds (distance) P-C4' energy: -84.261
flat angles C4'-P-C4' energy: -94.723
flat angles P-C4'-P energy: -57.719
tors. eta vs tors. theta energy: -75.252
Dist. restrs. and SS energy: 2.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -1107.607334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.607334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.464104 (E_RNA)
where:
Base-Base interactions energy: -745.888
where: short stacking energy: -306.310
Base-Backbone interact. energy: 0.112
local terms energy: -363.687735
where:
bonds (distance) C4'-P energy: -90.947
bonds (distance) P-C4' energy: -63.742
flat angles C4'-P-C4' energy: -94.271
flat angles P-C4'-P energy: -35.192
tors. eta vs tors. theta energy: -79.537
Dist. restrs. and SS energy: 1.857 (S_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: 455
Temperature: 1.350000
Total energy: -1096.955973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.955973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.928104 (E_RNA)
where:
Base-Base interactions energy: -743.235
where: short stacking energy: -313.996
Base-Backbone interact. energy: 0.357
local terms energy: -355.050449
where:
bonds (distance) C4'-P energy: -71.873
bonds (distance) P-C4' energy: -48.692
flat angles C4'-P-C4' energy: -80.156
flat angles P-C4'-P energy: -65.459
tors. eta vs tors. theta energy: -88.871
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: 1, replica: 3
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -1738.118674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1738.118674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1739.135517 (E_RNA)
where:
Base-Base interactions energy: -1183.749
where: short stacking energy: -527.577
Base-Backbone interact. energy: -3.201
local terms energy: -552.185217
where:
bonds (distance) C4'-P energy: -92.145
bonds (distance) P-C4' energy: -100.813
flat angles C4'-P-C4' energy: -113.078
flat angles P-C4'-P energy: -81.609
tors. eta vs tors. theta energy: -164.540
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: 2, replica: 7
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -1625.664637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.664637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.760652 (E_RNA)
where:
Base-Base interactions energy: -1110.092
where: short stacking energy: -506.007
Base-Backbone interact. energy: -1.983
local terms energy: -514.685898
where:
bonds (distance) C4'-P energy: -92.701
bonds (distance) P-C4' energy: -89.752
flat angles C4'-P-C4' energy: -106.016
flat angles P-C4'-P energy: -68.536
tors. eta vs tors. theta energy: -157.681
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: 3, replica: 10
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -1654.747191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1654.747191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1655.507448 (E_RNA)
where:
Base-Base interactions energy: -1142.017
where: short stacking energy: -476.224
Base-Backbone interact. energy: -2.252
local terms energy: -511.237914
where:
bonds (distance) C4'-P energy: -90.346
bonds (distance) P-C4' energy: -98.084
flat angles C4'-P-C4' energy: -101.598
flat angles P-C4'-P energy: -60.724
tors. eta vs tors. theta energy: -160.485
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: 1
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -1527.714528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1527.714528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1528.995182 (E_RNA)
where:
Base-Base interactions energy: -1024.524
where: short stacking energy: -434.514
Base-Backbone interact. energy: -0.915
local terms energy: -503.556061
where:
bonds (distance) C4'-P energy: -96.025
bonds (distance) P-C4' energy: -103.368
flat angles C4'-P-C4' energy: -106.505
flat angles P-C4'-P energy: -65.543
tors. eta vs tors. theta energy: -132.115
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: 5, replica: 4
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -1381.367831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1381.367831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1382.626041 (E_RNA)
where:
Base-Base interactions energy: -913.739
where: short stacking energy: -377.145
Base-Backbone interact. energy: -2.485
local terms energy: -466.401452
where:
bonds (distance) C4'-P energy: -97.741
bonds (distance) P-C4' energy: -87.257
flat angles C4'-P-C4' energy: -100.703
flat angles P-C4'-P energy: -61.847
tors. eta vs tors. theta energy: -118.854
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: 6, replica: 2
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -1297.837189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.837189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.048401 (E_RNA)
where:
Base-Base interactions energy: -850.507
where: short stacking energy: -378.500
Base-Backbone interact. energy: -0.087
local terms energy: -449.454499
where:
bonds (distance) C4'-P energy: -85.682
bonds (distance) P-C4' energy: -92.128
flat angles C4'-P-C4' energy: -99.796
flat angles P-C4'-P energy: -58.815
tors. eta vs tors. theta energy: -113.034
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: 9
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -1240.728802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.728802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.097990 (E_RNA)
where:
Base-Base interactions energy: -840.529
where: short stacking energy: -364.862
Base-Backbone interact. energy: -1.245
local terms energy: -401.324465
where:
bonds (distance) C4'-P energy: -86.479
bonds (distance) P-C4' energy: -67.238
flat angles C4'-P-C4' energy: -97.091
flat angles P-C4'-P energy: -61.318
tors. eta vs tors. theta energy: -89.199
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: 8, replica: 6
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -1165.705129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.705129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.308007 (E_RNA)
where:
Base-Base interactions energy: -789.791
where: short stacking energy: -343.146
Base-Backbone interact. energy: -1.461
local terms energy: -376.055611
where:
bonds (distance) C4'-P energy: -60.160
bonds (distance) P-C4' energy: -78.444
flat angles C4'-P-C4' energy: -98.330
flat angles P-C4'-P energy: -56.551
tors. eta vs tors. theta energy: -82.571
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: 456
Temperature: 1.300000
Total energy: -1064.837527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.837527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.382355 (E_RNA)
where:
Base-Base interactions energy: -694.531
where: short stacking energy: -291.157
Base-Backbone interact. energy: -2.465
local terms energy: -369.386856
where:
bonds (distance) C4'-P energy: -78.536
bonds (distance) P-C4' energy: -82.553
flat angles C4'-P-C4' energy: -96.104
flat angles P-C4'-P energy: -50.225
tors. eta vs tors. theta energy: -61.968
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: 10, replica: 8
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -1089.207498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.207498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.616026 (E_RNA)
where:
Base-Base interactions energy: -710.148
where: short stacking energy: -301.116
Base-Backbone interact. energy: 0.537
local terms energy: -381.005246
where:
bonds (distance) C4'-P energy: -77.980
bonds (distance) P-C4' energy: -89.388
flat angles C4'-P-C4' energy: -83.528
flat angles P-C4'-P energy: -55.357
tors. eta vs tors. theta energy: -74.752
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: 3
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1740.610200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1740.610200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1741.033577 (E_RNA)
where:
Base-Base interactions energy: -1193.997
where: short stacking energy: -515.122
Base-Backbone interact. energy: -2.326
local terms energy: -544.710507
where:
bonds (distance) C4'-P energy: -96.042
bonds (distance) P-C4' energy: -106.893
flat angles C4'-P-C4' energy: -105.156
flat angles P-C4'-P energy: -76.971
tors. eta vs tors. theta energy: -159.649
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -1675.397964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1675.397964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1677.016383 (E_RNA)
where:
Base-Base interactions energy: -1167.974
where: short stacking energy: -472.137
Base-Backbone interact. energy: -3.041
local terms energy: -506.001452
where:
bonds (distance) C4'-P energy: -95.504
bonds (distance) P-C4' energy: -94.034
flat angles C4'-P-C4' energy: -102.754
flat angles P-C4'-P energy: -69.145
tors. eta vs tors. theta energy: -144.565
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: 3, replica: 7
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -1602.226035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1602.226035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1603.117411 (E_RNA)
where:
Base-Base interactions energy: -1101.099
where: short stacking energy: -473.983
Base-Backbone interact. energy: -0.348
local terms energy: -501.670133
where:
bonds (distance) C4'-P energy: -93.859
bonds (distance) P-C4' energy: -92.125
flat angles C4'-P-C4' energy: -95.244
flat angles P-C4'-P energy: -75.074
tors. eta vs tors. theta energy: -145.369
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -1523.416734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1523.416734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1524.155501 (E_RNA)
where:
Base-Base interactions energy: -1044.182
where: short stacking energy: -440.180
Base-Backbone interact. energy: -1.435
local terms energy: -478.538401
where:
bonds (distance) C4'-P energy: -89.991
bonds (distance) P-C4' energy: -84.640
flat angles C4'-P-C4' energy: -97.781
flat angles P-C4'-P energy: -73.811
tors. eta vs tors. theta energy: -132.316
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: 4
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -1388.190191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1388.190191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1390.019078 (E_RNA)
where:
Base-Base interactions energy: -941.727
where: short stacking energy: -417.263
Base-Backbone interact. energy: -1.697
local terms energy: -446.595392
where:
bonds (distance) C4'-P energy: -92.395
bonds (distance) P-C4' energy: -87.291
flat angles C4'-P-C4' energy: -90.911
flat angles P-C4'-P energy: -60.420
tors. eta vs tors. theta energy: -115.578
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: 6, replica: 2
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -1250.078252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.078252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.789259 (E_RNA)
where:
Base-Base interactions energy: -828.885
where: short stacking energy: -359.841
Base-Backbone interact. energy: -1.584
local terms energy: -421.320778
where:
bonds (distance) C4'-P energy: -76.463
bonds (distance) P-C4' energy: -94.356
flat angles C4'-P-C4' energy: -97.725
flat angles P-C4'-P energy: -51.869
tors. eta vs tors. theta energy: -100.908
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: 7, replica: 9
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -1230.997560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.997560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.494613 (E_RNA)
where:
Base-Base interactions energy: -824.186
where: short stacking energy: -333.538
Base-Backbone interact. energy: 0.770
local terms energy: -409.078382
where:
bonds (distance) C4'-P energy: -87.824
bonds (distance) P-C4' energy: -79.166
flat angles C4'-P-C4' energy: -95.421
flat angles P-C4'-P energy: -59.028
tors. eta vs tors. theta energy: -87.639
Dist. restrs. and SS energy: 1.497 (S_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: 457
Temperature: 1.250000
Total energy: -1146.331467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.331467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.969246 (E_RNA)
where:
Base-Base interactions energy: -726.064
where: short stacking energy: -322.898
Base-Backbone interact. energy: -0.305
local terms energy: -420.599709
where:
bonds (distance) C4'-P energy: -83.273
bonds (distance) P-C4' energy: -79.068
flat angles C4'-P-C4' energy: -104.422
flat angles P-C4'-P energy: -66.560
tors. eta vs tors. theta energy: -87.278
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: 9, replica: 5
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -1083.963086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.963086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.555420 (E_RNA)
where:
Base-Base interactions energy: -725.325
where: short stacking energy: -299.517
Base-Backbone interact. energy: -0.611
local terms energy: -358.619699
where:
bonds (distance) C4'-P energy: -70.801
bonds (distance) P-C4' energy: -81.004
flat angles C4'-P-C4' energy: -92.211
flat angles P-C4'-P energy: -53.970
tors. eta vs tors. theta energy: -60.634
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -1067.220065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.220065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.754947 (E_RNA)
where:
Base-Base interactions energy: -692.247
where: short stacking energy: -297.178
Base-Backbone interact. energy: 0.783
local terms energy: -378.291567
where:
bonds (distance) C4'-P energy: -87.855
bonds (distance) P-C4' energy: -82.794
flat angles C4'-P-C4' energy: -82.036
flat angles P-C4'-P energy: -44.847
tors. eta vs tors. theta energy: -80.760
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: 1, replica: 10
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -1743.410277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1743.410277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1744.270510 (E_RNA)
where:
Base-Base interactions energy: -1237.453
where: short stacking energy: -502.384
Base-Backbone interact. energy: -3.768
local terms energy: -503.049613
where:
bonds (distance) C4'-P energy: -99.326
bonds (distance) P-C4' energy: -80.616
flat angles C4'-P-C4' energy: -103.923
flat angles P-C4'-P energy: -68.948
tors. eta vs tors. theta energy: -150.236
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: 3
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -1688.105207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1688.105207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1689.259694 (E_RNA)
where:
Base-Base interactions energy: -1186.555
where: short stacking energy: -492.559
Base-Backbone interact. energy: -0.927
local terms energy: -501.777746
where:
bonds (distance) C4'-P energy: -94.116
bonds (distance) P-C4' energy: -81.146
flat angles C4'-P-C4' energy: -106.856
flat angles P-C4'-P energy: -69.920
tors. eta vs tors. theta energy: -149.741
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -1591.573821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1591.573821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1592.678436 (E_RNA)
where:
Base-Base interactions energy: -1072.593
where: short stacking energy: -496.435
Base-Backbone interact. energy: -1.960
local terms energy: -518.125464
where:
bonds (distance) C4'-P energy: -95.101
bonds (distance) P-C4' energy: -88.831
flat angles C4'-P-C4' energy: -102.389
flat angles P-C4'-P energy: -71.575
tors. eta vs tors. theta energy: -160.229
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -1521.518782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1521.518782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1522.443946 (E_RNA)
where:
Base-Base interactions energy: -1018.643
where: short stacking energy: -426.377
Base-Backbone interact. energy: -0.069
local terms energy: -503.731779
where:
bonds (distance) C4'-P energy: -90.549
bonds (distance) P-C4' energy: -97.391
flat angles C4'-P-C4' energy: -110.662
flat angles P-C4'-P energy: -76.931
tors. eta vs tors. theta energy: -128.199
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: 5, replica: 4
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -1360.369649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.369649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.984122 (E_RNA)
where:
Base-Base interactions energy: -919.605
where: short stacking energy: -416.097
Base-Backbone interact. energy: 2.149
local terms energy: -446.528542
where:
bonds (distance) C4'-P energy: -72.871
bonds (distance) P-C4' energy: -80.974
flat angles C4'-P-C4' energy: -95.412
flat angles P-C4'-P energy: -67.066
tors. eta vs tors. theta energy: -130.206
Dist. restrs. and SS energy: 3.614 (S_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: 458
Temperature: 1.150000
Total energy: -1317.959526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.959526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.093816 (E_RNA)
where:
Base-Base interactions energy: -890.643
where: short stacking energy: -394.558
Base-Backbone interact. energy: -2.110
local terms energy: -426.340702
where:
bonds (distance) C4'-P energy: -77.702
bonds (distance) P-C4' energy: -91.268
flat angles C4'-P-C4' energy: -88.618
flat angles P-C4'-P energy: -56.091
tors. eta vs tors. theta energy: -112.661
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: 7, replica: 6
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -1214.718994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.718994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.344973 (E_RNA)
where:
Base-Base interactions energy: -804.679
where: short stacking energy: -361.000
Base-Backbone interact. energy: 2.462
local terms energy: -413.127516
where:
bonds (distance) C4'-P energy: -87.974
bonds (distance) P-C4' energy: -85.494
flat angles C4'-P-C4' energy: -88.026
flat angles P-C4'-P energy: -45.961
tors. eta vs tors. theta energy: -105.672
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: 9
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -1169.657992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.657992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.910199 (E_RNA)
where:
Base-Base interactions energy: -774.738
where: short stacking energy: -333.405
Base-Backbone interact. energy: -2.144
local terms energy: -394.027551
where:
bonds (distance) C4'-P energy: -81.247
bonds (distance) P-C4' energy: -85.916
flat angles C4'-P-C4' energy: -81.755
flat angles P-C4'-P energy: -53.170
tors. eta vs tors. theta energy: -91.939
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: 9, replica: 5
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -1101.094168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.094168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.288977 (E_RNA)
where:
Base-Base interactions energy: -744.471
where: short stacking energy: -309.495
Base-Backbone interact. energy: -2.090
local terms energy: -356.727752
where:
bonds (distance) C4'-P energy: -74.713
bonds (distance) P-C4' energy: -67.072
flat angles C4'-P-C4' energy: -79.618
flat angles P-C4'-P energy: -54.987
tors. eta vs tors. theta energy: -80.337
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: 10, replica: 8
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -1058.417879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.417879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.757956 (E_RNA)
where:
Base-Base interactions energy: -720.027
where: short stacking energy: -303.983
Base-Backbone interact. energy: 0.199
local terms energy: -341.930641
where:
bonds (distance) C4'-P energy: -60.459
bonds (distance) P-C4' energy: -82.441
flat angles C4'-P-C4' energy: -77.570
flat angles P-C4'-P energy: -47.030
tors. eta vs tors. theta energy: -74.430
Dist. restrs. and SS energy: 3.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -1739.855752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1739.855752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1740.272018 (E_RNA)
where:
Base-Base interactions energy: -1189.260
where: short stacking energy: -479.216
Base-Backbone interact. energy: -2.743
local terms energy: -548.268763
where:
bonds (distance) C4'-P energy: -105.389
bonds (distance) P-C4' energy: -103.542
flat angles C4'-P-C4' energy: -109.062
flat angles P-C4'-P energy: -81.459
tors. eta vs tors. theta energy: -148.817
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -1681.530488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.530488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.212106 (E_RNA)
where:
Base-Base interactions energy: -1140.212
where: short stacking energy: -481.432
Base-Backbone interact. energy: -1.202
local terms energy: -540.798226
where:
bonds (distance) C4'-P energy: -92.467
bonds (distance) P-C4' energy: -102.687
flat angles C4'-P-C4' energy: -114.289
flat angles P-C4'-P energy: -73.228
tors. eta vs tors. theta energy: -158.128
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -1596.557251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1596.557251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.266571 (E_RNA)
where:
Base-Base interactions energy: -1094.884
where: short stacking energy: -469.565
Base-Backbone interact. energy: 1.272
local terms energy: -504.654674
where:
bonds (distance) C4'-P energy: -82.476
bonds (distance) P-C4' energy: -93.408
flat angles C4'-P-C4' energy: -112.484
flat angles P-C4'-P energy: -63.686
tors. eta vs tors. theta energy: -152.600
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: 4, replica: 1
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -1538.788914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1538.788914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1540.040259 (E_RNA)
where:
Base-Base interactions energy: -1059.140
where: short stacking energy: -466.275
Base-Backbone interact. energy: -1.485
local terms energy: -479.414614
where:
bonds (distance) C4'-P energy: -88.045
bonds (distance) P-C4' energy: -79.905
flat angles C4'-P-C4' energy: -103.433
flat angles P-C4'-P energy: -71.867
tors. eta vs tors. theta energy: -136.165
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -1365.089025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.089025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.845477 (E_RNA)
where:
Base-Base interactions energy: -936.228
where: short stacking energy: -374.337
Base-Backbone interact. energy: 2.158
local terms energy: -431.775461
where:
bonds (distance) C4'-P energy: -84.219
bonds (distance) P-C4' energy: -92.694
flat angles C4'-P-C4' energy: -92.850
flat angles P-C4'-P energy: -51.579
tors. eta vs tors. theta energy: -110.434
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: 2
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -1273.197574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.197574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.256104 (E_RNA)
where:
Base-Base interactions energy: -833.945
where: short stacking energy: -367.203
Base-Backbone interact. energy: -1.242
local terms energy: -440.069347
where:
bonds (distance) C4'-P energy: -88.788
bonds (distance) P-C4' energy: -90.385
flat angles C4'-P-C4' energy: -105.372
flat angles P-C4'-P energy: -55.239
tors. eta vs tors. theta energy: -100.285
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: 7, replica: 6
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -1179.987356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.987356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.044261 (E_RNA)
where:
Base-Base interactions energy: -786.389
where: short stacking energy: -350.702
Base-Backbone interact. energy: -0.416
local terms energy: -395.238770
where:
bonds (distance) C4'-P energy: -85.461
bonds (distance) P-C4' energy: -60.804
flat angles C4'-P-C4' energy: -101.304
flat angles P-C4'-P energy: -54.338
tors. eta vs tors. theta energy: -93.332
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: 9
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -1141.977140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.977140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.338552 (E_RNA)
where:
Base-Base interactions energy: -736.996
where: short stacking energy: -315.259
Base-Backbone interact. energy: 3.262
local terms energy: -409.604288
where:
bonds (distance) C4'-P energy: -75.506
bonds (distance) P-C4' energy: -94.278
flat angles C4'-P-C4' energy: -93.720
flat angles P-C4'-P energy: -63.218
tors. eta vs tors. theta energy: -82.882
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: 9, replica: 5
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -1171.270086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.270086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.434741 (E_RNA)
where:
Base-Base interactions energy: -768.727
where: short stacking energy: -334.738
Base-Backbone interact. energy: 0.747
local terms energy: -404.455006
where:
bonds (distance) C4'-P energy: -86.120
bonds (distance) P-C4' energy: -87.160
flat angles C4'-P-C4' energy: -91.808
flat angles P-C4'-P energy: -47.986
tors. eta vs tors. theta energy: -91.381
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: 10, replica: 8
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -1053.570159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.570159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.050821 (E_RNA)
where:
Base-Base interactions energy: -705.975
where: short stacking energy: -290.049
Base-Backbone interact. energy: 1.048
local terms energy: -349.123552
where:
bonds (distance) C4'-P energy: -82.443
bonds (distance) P-C4' energy: -75.751
flat angles C4'-P-C4' energy: -71.576
flat angles P-C4'-P energy: -51.604
tors. eta vs tors. theta energy: -67.749
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: 1, replica: 10
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -1752.260509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1752.260509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1752.779273 (E_RNA)
where:
Base-Base interactions energy: -1214.243
where: short stacking energy: -514.948
Base-Backbone interact. energy: -2.727
local terms energy: -535.809751
where:
bonds (distance) C4'-P energy: -97.837
bonds (distance) P-C4' energy: -95.257
flat angles C4'-P-C4' energy: -107.156
flat angles P-C4'-P energy: -78.069
tors. eta vs tors. theta energy: -157.491
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -1670.861878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1670.861878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1671.344524 (E_RNA)
where:
Base-Base interactions energy: -1140.152
where: short stacking energy: -473.621
Base-Backbone interact. energy: -1.449
local terms energy: -529.743820
where:
bonds (distance) C4'-P energy: -96.550
bonds (distance) P-C4' energy: -99.450
flat angles C4'-P-C4' energy: -113.660
flat angles P-C4'-P energy: -68.646
tors. eta vs tors. theta energy: -151.439
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -1584.598924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1584.598924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1585.093519 (E_RNA)
where:
Base-Base interactions energy: -1085.151
where: short stacking energy: -463.933
Base-Backbone interact. energy: 0.799
local terms energy: -500.742138
where:
bonds (distance) C4'-P energy: -99.505
bonds (distance) P-C4' energy: -87.494
flat angles C4'-P-C4' energy: -101.536
flat angles P-C4'-P energy: -64.177
tors. eta vs tors. theta energy: -148.030
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: 4, replica: 7
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -1569.076358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1569.076358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.952363 (E_RNA)
where:
Base-Base interactions energy: -1047.826
where: short stacking energy: -454.610
Base-Backbone interact. energy: -1.574
local terms energy: -520.552149
where:
bonds (distance) C4'-P energy: -98.283
bonds (distance) P-C4' energy: -87.793
flat angles C4'-P-C4' energy: -102.322
flat angles P-C4'-P energy: -82.594
tors. eta vs tors. theta energy: -149.560
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: 4
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -1376.228985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.228985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1378.002914 (E_RNA)
where:
Base-Base interactions energy: -934.230
where: short stacking energy: -376.079
Base-Backbone interact. energy: -2.581
local terms energy: -441.192266
where:
bonds (distance) C4'-P energy: -85.478
bonds (distance) P-C4' energy: -82.037
flat angles C4'-P-C4' energy: -100.256
flat angles P-C4'-P energy: -60.517
tors. eta vs tors. theta energy: -112.904
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: 6, replica: 2
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -1274.669201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.669201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.919624 (E_RNA)
where:
Base-Base interactions energy: -830.660
where: short stacking energy: -366.713
Base-Backbone interact. energy: -1.011
local terms energy: -444.248640
where:
bonds (distance) C4'-P energy: -85.762
bonds (distance) P-C4' energy: -86.152
flat angles C4'-P-C4' energy: -105.917
flat angles P-C4'-P energy: -58.595
tors. eta vs tors. theta energy: -107.823
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: 7, replica: 6
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -1195.654050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.654050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.837399 (E_RNA)
where:
Base-Base interactions energy: -789.429
where: short stacking energy: -350.759
Base-Backbone interact. energy: -0.587
local terms energy: -406.821704
where:
bonds (distance) C4'-P energy: -76.391
bonds (distance) P-C4' energy: -80.843
flat angles C4'-P-C4' energy: -94.073
flat angles P-C4'-P energy: -57.367
tors. eta vs tors. theta energy: -98.147
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: 9
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -1157.210610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.210610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.510569 (E_RNA)
where:
Base-Base interactions energy: -760.625
where: short stacking energy: -339.192
Base-Backbone interact. energy: -0.344
local terms energy: -397.541635
where:
bonds (distance) C4'-P energy: -78.779
bonds (distance) P-C4' energy: -79.621
flat angles C4'-P-C4' energy: -82.335
flat angles P-C4'-P energy: -64.465
tors. eta vs tors. theta energy: -92.342
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -1098.143586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.143586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.259164 (E_RNA)
where:
Base-Base interactions energy: -723.335
where: short stacking energy: -315.797
Base-Backbone interact. energy: -0.559
local terms energy: -376.365201
where:
bonds (distance) C4'-P energy: -80.467
bonds (distance) P-C4' energy: -89.083
flat angles C4'-P-C4' energy: -81.996
flat angles P-C4'-P energy: -50.279
tors. eta vs tors. theta energy: -74.540
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: 10, replica: 5
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -1074.412885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.412885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.747016 (E_RNA)
where:
Base-Base interactions energy: -739.179
where: short stacking energy: -305.687
Base-Backbone interact. energy: -0.328
local terms energy: -336.239490
where:
bonds (distance) C4'-P energy: -80.086
bonds (distance) P-C4' energy: -77.544
flat angles C4'-P-C4' energy: -79.009
flat angles P-C4'-P energy: -38.187
tors. eta vs tors. theta energy: -61.413
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: 1, replica: 10
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -1783.224093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1783.224093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1783.906214 (E_RNA)
where:
Base-Base interactions energy: -1239.455
where: short stacking energy: -526.203
Base-Backbone interact. energy: -3.468
local terms energy: -540.983062
where:
bonds (distance) C4'-P energy: -91.925
bonds (distance) P-C4' energy: -83.380
flat angles C4'-P-C4' energy: -119.972
flat angles P-C4'-P energy: -82.026
tors. eta vs tors. theta energy: -163.680
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: 2, replica: 3
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -1656.895480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.895480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.731556 (E_RNA)
where:
Base-Base interactions energy: -1136.536
where: short stacking energy: -484.952
Base-Backbone interact. energy: -1.436
local terms energy: -519.759355
where:
bonds (distance) C4'-P energy: -101.887
bonds (distance) P-C4' energy: -83.215
flat angles C4'-P-C4' energy: -109.230
flat angles P-C4'-P energy: -71.337
tors. eta vs tors. theta energy: -154.090
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: 3, replica: 1
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -1601.685947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1601.685947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1602.759289 (E_RNA)
where:
Base-Base interactions energy: -1121.220
where: short stacking energy: -475.342
Base-Backbone interact. energy: -1.226
local terms energy: -480.313461
where:
bonds (distance) C4'-P energy: -86.719
bonds (distance) P-C4' energy: -85.884
flat angles C4'-P-C4' energy: -106.374
flat angles P-C4'-P energy: -56.682
tors. eta vs tors. theta energy: -144.654
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: 7
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -1558.114931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1558.114931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1558.719309 (E_RNA)
where:
Base-Base interactions energy: -1070.115
where: short stacking energy: -468.586
Base-Backbone interact. energy: 1.235
local terms energy: -489.839805
where:
bonds (distance) C4'-P energy: -84.303
bonds (distance) P-C4' energy: -85.223
flat angles C4'-P-C4' energy: -109.258
flat angles P-C4'-P energy: -68.132
tors. eta vs tors. theta energy: -142.924
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -1358.219300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.219300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.915634 (E_RNA)
where:
Base-Base interactions energy: -908.841
where: short stacking energy: -398.333
Base-Backbone interact. energy: -0.086
local terms energy: -450.988387
where:
bonds (distance) C4'-P energy: -87.927
bonds (distance) P-C4' energy: -87.070
flat angles C4'-P-C4' energy: -89.879
flat angles P-C4'-P energy: -75.484
tors. eta vs tors. theta energy: -110.628
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: 2
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -1244.632414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.632414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.413971 (E_RNA)
where:
Base-Base interactions energy: -829.147
where: short stacking energy: -359.433
Base-Backbone interact. energy: -0.519
local terms energy: -415.748339
where:
bonds (distance) C4'-P energy: -73.635
bonds (distance) P-C4' energy: -93.025
flat angles C4'-P-C4' energy: -93.486
flat angles P-C4'-P energy: -60.258
tors. eta vs tors. theta energy: -95.344
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: 6
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -1190.416259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.416259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.367930 (E_RNA)
where:
Base-Base interactions energy: -787.103
where: short stacking energy: -369.147
Base-Backbone interact. energy: -2.469
local terms energy: -401.796140
where:
bonds (distance) C4'-P energy: -74.621
bonds (distance) P-C4' energy: -89.345
flat angles C4'-P-C4' energy: -81.242
flat angles P-C4'-P energy: -61.919
tors. eta vs tors. theta energy: -94.669
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -1130.792629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.792629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.344122 (E_RNA)
where:
Base-Base interactions energy: -731.063
where: short stacking energy: -324.050
Base-Backbone interact. energy: -0.646
local terms energy: -401.635177
where:
bonds (distance) C4'-P energy: -78.937
bonds (distance) P-C4' energy: -79.647
flat angles C4'-P-C4' energy: -79.540
flat angles P-C4'-P energy: -74.749
tors. eta vs tors. theta energy: -88.762
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: 9, replica: 9
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -1108.499823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.499823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.994831 (E_RNA)
where:
Base-Base interactions energy: -732.163
where: short stacking energy: -304.337
Base-Backbone interact. energy: -1.097
local terms energy: -376.734413
where:
bonds (distance) C4'-P energy: -70.378
bonds (distance) P-C4' energy: -82.484
flat angles C4'-P-C4' energy: -88.030
flat angles P-C4'-P energy: -56.823
tors. eta vs tors. theta energy: -79.019
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: 461
Temperature: 1.350000
Total energy: -1076.768672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.768672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.936037 (E_RNA)
where:
Base-Base interactions energy: -709.319
where: short stacking energy: -296.400
Base-Backbone interact. energy: -1.890
local terms energy: -366.727020
where:
bonds (distance) C4'-P energy: -81.424
bonds (distance) P-C4' energy: -68.230
flat angles C4'-P-C4' energy: -81.235
flat angles P-C4'-P energy: -59.115
tors. eta vs tors. theta energy: -76.723
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: 1, replica: 10
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -1755.122412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1755.122412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1756.245499 (E_RNA)
where:
Base-Base interactions energy: -1205.935
where: short stacking energy: -519.371
Base-Backbone interact. energy: -4.171
local terms energy: -546.139532
where:
bonds (distance) C4'-P energy: -96.971
bonds (distance) P-C4' energy: -98.954
flat angles C4'-P-C4' energy: -111.969
flat angles P-C4'-P energy: -71.670
tors. eta vs tors. theta energy: -166.577
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: 3
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -1663.947404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.947404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.928084 (E_RNA)
where:
Base-Base interactions energy: -1137.876
where: short stacking energy: -491.389
Base-Backbone interact. energy: -1.752
local terms energy: -525.300621
where:
bonds (distance) C4'-P energy: -93.715
bonds (distance) P-C4' energy: -90.924
flat angles C4'-P-C4' energy: -110.136
flat angles P-C4'-P energy: -76.963
tors. eta vs tors. theta energy: -153.563
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -1625.607358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.607358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1626.867712 (E_RNA)
where:
Base-Base interactions energy: -1113.481
where: short stacking energy: -462.049
Base-Backbone interact. energy: -1.462
local terms energy: -511.923904
where:
bonds (distance) C4'-P energy: -92.569
bonds (distance) P-C4' energy: -89.323
flat angles C4'-P-C4' energy: -109.287
flat angles P-C4'-P energy: -72.818
tors. eta vs tors. theta energy: -147.926
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: 4, replica: 7
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -1567.832810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1567.832810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1569.974838 (E_RNA)
where:
Base-Base interactions energy: -1063.417
where: short stacking energy: -458.604
Base-Backbone interact. energy: -4.147
local terms energy: -502.410612
where:
bonds (distance) C4'-P energy: -89.184
bonds (distance) P-C4' energy: -93.788
flat angles C4'-P-C4' energy: -103.374
flat angles P-C4'-P energy: -67.639
tors. eta vs tors. theta energy: -148.427
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: 5, replica: 4
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -1390.316899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1390.316899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1392.913614 (E_RNA)
where:
Base-Base interactions energy: -933.406
where: short stacking energy: -415.545
Base-Backbone interact. energy: -0.649
local terms energy: -458.858323
where:
bonds (distance) C4'-P energy: -80.297
bonds (distance) P-C4' energy: -89.371
flat angles C4'-P-C4' energy: -102.739
flat angles P-C4'-P energy: -66.991
tors. eta vs tors. theta energy: -119.461
Dist. restrs. and SS energy: 2.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -1255.568257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.568257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.153772 (E_RNA)
where:
Base-Base interactions energy: -826.379
where: short stacking energy: -366.902
Base-Backbone interact. energy: -1.008
local terms energy: -429.766683
where:
bonds (distance) C4'-P energy: -88.142
bonds (distance) P-C4' energy: -85.051
flat angles C4'-P-C4' energy: -95.734
flat angles P-C4'-P energy: -59.153
tors. eta vs tors. theta energy: -101.687
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -1173.916772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.916772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.191033 (E_RNA)
where:
Base-Base interactions energy: -765.689
where: short stacking energy: -349.737
Base-Backbone interact. energy: -0.063
local terms energy: -409.438704
where:
bonds (distance) C4'-P energy: -78.622
bonds (distance) P-C4' energy: -79.264
flat angles C4'-P-C4' energy: -93.468
flat angles P-C4'-P energy: -64.993
tors. eta vs tors. theta energy: -93.092
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: 8, replica: 8
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -1150.387282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.387282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.966565 (E_RNA)
where:
Base-Base interactions energy: -748.874
where: short stacking energy: -343.908
Base-Backbone interact. energy: -1.743
local terms energy: -401.348737
where:
bonds (distance) C4'-P energy: -67.209
bonds (distance) P-C4' energy: -81.611
flat angles C4'-P-C4' energy: -108.623
flat angles P-C4'-P energy: -57.369
tors. eta vs tors. theta energy: -86.537
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -1098.408916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.408916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.680178 (E_RNA)
where:
Base-Base interactions energy: -731.946
where: short stacking energy: -311.542
Base-Backbone interact. energy: 1.666
local terms energy: -369.399829
where:
bonds (distance) C4'-P energy: -70.725
bonds (distance) P-C4' energy: -79.738
flat angles C4'-P-C4' energy: -95.477
flat angles P-C4'-P energy: -44.575
tors. eta vs tors. theta energy: -78.885
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: 10, replica: 5
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -1039.152812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.152812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.600333 (E_RNA)
where:
Base-Base interactions energy: -693.506
where: short stacking energy: -293.525
Base-Backbone interact. energy: 1.043
local terms energy: -348.136974
where:
bonds (distance) C4'-P energy: -58.139
bonds (distance) P-C4' energy: -77.830
flat angles C4'-P-C4' energy: -71.282
flat angles P-C4'-P energy: -62.943
tors. eta vs tors. theta energy: -77.943
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: 1, replica: 10
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -1747.786883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.786883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1750.126897 (E_RNA)
where:
Base-Base interactions energy: -1241.272
where: short stacking energy: -525.021
Base-Backbone interact. energy: -2.389
local terms energy: -506.465862
where:
bonds (distance) C4'-P energy: -95.666
bonds (distance) P-C4' energy: -88.108
flat angles C4'-P-C4' energy: -116.422
flat angles P-C4'-P energy: -55.081
tors. eta vs tors. theta energy: -151.190
Dist. restrs. and SS energy: 2.340 (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: 3
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -1684.895703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1684.895703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1685.887296 (E_RNA)
where:
Base-Base interactions energy: -1150.302
where: short stacking energy: -505.528
Base-Backbone interact. energy: -1.540
local terms energy: -534.044866
where:
bonds (distance) C4'-P energy: -90.391
bonds (distance) P-C4' energy: -97.437
flat angles C4'-P-C4' energy: -109.743
flat angles P-C4'-P energy: -67.655
tors. eta vs tors. theta energy: -168.819
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: 3, replica: 1
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -1588.070445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1588.070445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.280979 (E_RNA)
where:
Base-Base interactions energy: -1070.902
where: short stacking energy: -454.338
Base-Backbone interact. energy: -3.300
local terms energy: -515.079255
where:
bonds (distance) C4'-P energy: -102.209
bonds (distance) P-C4' energy: -108.589
flat angles C4'-P-C4' energy: -104.573
flat angles P-C4'-P energy: -60.872
tors. eta vs tors. theta energy: -138.836
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: 4, replica: 7
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -1535.749041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1535.749041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1538.265678 (E_RNA)
where:
Base-Base interactions energy: -1054.965
where: short stacking energy: -453.956
Base-Backbone interact. energy: -1.313
local terms energy: -481.987255
where:
bonds (distance) C4'-P energy: -93.105
bonds (distance) P-C4' energy: -72.514
flat angles C4'-P-C4' energy: -105.522
flat angles P-C4'-P energy: -72.189
tors. eta vs tors. theta energy: -138.658
Dist. restrs. and SS energy: 2.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -1386.984191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.984191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.567106 (E_RNA)
where:
Base-Base interactions energy: -942.310
where: short stacking energy: -427.099
Base-Backbone interact. energy: -1.556
local terms energy: -444.701213
where:
bonds (distance) C4'-P energy: -65.841
bonds (distance) P-C4' energy: -94.785
flat angles C4'-P-C4' energy: -86.081
flat angles P-C4'-P energy: -69.608
tors. eta vs tors. theta energy: -128.386
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: 2
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -1256.527121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.527121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.877351 (E_RNA)
where:
Base-Base interactions energy: -840.591
where: short stacking energy: -338.703
Base-Backbone interact. energy: -0.782
local terms energy: -415.504669
where:
bonds (distance) C4'-P energy: -67.999
bonds (distance) P-C4' energy: -88.768
flat angles C4'-P-C4' energy: -89.993
flat angles P-C4'-P energy: -68.150
tors. eta vs tors. theta energy: -100.594
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -1184.236595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.236595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.158012 (E_RNA)
where:
Base-Base interactions energy: -776.788
where: short stacking energy: -367.218
Base-Backbone interact. energy: -3.413
local terms energy: -405.956538
where:
bonds (distance) C4'-P energy: -84.628
bonds (distance) P-C4' energy: -80.713
flat angles C4'-P-C4' energy: -97.913
flat angles P-C4'-P energy: -55.736
tors. eta vs tors. theta energy: -86.967
Dist. restrs. and SS energy: 1.921 (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: 9
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -1135.930146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.930146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.625316 (E_RNA)
where:
Base-Base interactions energy: -744.433
where: short stacking energy: -332.339
Base-Backbone interact. energy: 7.048
local terms energy: -399.240295
where:
bonds (distance) C4'-P energy: -79.643
bonds (distance) P-C4' energy: -68.255
flat angles C4'-P-C4' energy: -86.412
flat angles P-C4'-P energy: -65.271
tors. eta vs tors. theta energy: -99.659
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: 9, replica: 8
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -1084.568013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.568013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.467637 (E_RNA)
where:
Base-Base interactions energy: -733.471
where: short stacking energy: -304.079
Base-Backbone interact. energy: 4.027
local terms energy: -356.022959
where:
bonds (distance) C4'-P energy: -74.175
bonds (distance) P-C4' energy: -82.141
flat angles C4'-P-C4' energy: -76.694
flat angles P-C4'-P energy: -45.596
tors. eta vs tors. theta energy: -77.416
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: 10, replica: 5
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -1063.458376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.458376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.097244 (E_RNA)
where:
Base-Base interactions energy: -696.378
where: short stacking energy: -267.144
Base-Backbone interact. energy: -0.918
local terms energy: -367.801077
where:
bonds (distance) C4'-P energy: -80.019
bonds (distance) P-C4' energy: -81.969
flat angles C4'-P-C4' energy: -82.176
flat angles P-C4'-P energy: -41.941
tors. eta vs tors. theta energy: -81.696
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: 10
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -1769.624317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1769.624317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1770.650373 (E_RNA)
where:
Base-Base interactions energy: -1216.977
where: short stacking energy: -509.275
Base-Backbone interact. energy: -3.514
local terms energy: -550.159394
where:
bonds (distance) C4'-P energy: -101.504
bonds (distance) P-C4' energy: -108.761
flat angles C4'-P-C4' energy: -110.683
flat angles P-C4'-P energy: -75.489
tors. eta vs tors. theta energy: -153.721
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: 3
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -1655.983076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1655.983076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.002019 (E_RNA)
where:
Base-Base interactions energy: -1130.342
where: short stacking energy: -504.393
Base-Backbone interact. energy: -2.036
local terms energy: -524.623675
where:
bonds (distance) C4'-P energy: -101.477
bonds (distance) P-C4' energy: -90.759
flat angles C4'-P-C4' energy: -105.491
flat angles P-C4'-P energy: -71.154
tors. eta vs tors. theta energy: -155.744
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: 1
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -1603.082562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.082562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1604.508282 (E_RNA)
where:
Base-Base interactions energy: -1120.749
where: short stacking energy: -465.532
Base-Backbone interact. energy: -0.835
local terms energy: -482.924806
where:
bonds (distance) C4'-P energy: -87.739
bonds (distance) P-C4' energy: -87.811
flat angles C4'-P-C4' energy: -100.594
flat angles P-C4'-P energy: -69.450
tors. eta vs tors. theta energy: -137.330
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: 7
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -1520.098230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1520.098230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1520.833825 (E_RNA)
where:
Base-Base interactions energy: -1029.864
where: short stacking energy: -446.566
Base-Backbone interact. energy: -0.791
local terms energy: -490.179443
where:
bonds (distance) C4'-P energy: -94.482
bonds (distance) P-C4' energy: -88.871
flat angles C4'-P-C4' energy: -101.773
flat angles P-C4'-P energy: -62.123
tors. eta vs tors. theta energy: -142.930
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: 5, replica: 4
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -1386.944167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1386.944167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1388.707384 (E_RNA)
where:
Base-Base interactions energy: -937.220
where: short stacking energy: -405.088
Base-Backbone interact. energy: -0.238
local terms energy: -451.249619
where:
bonds (distance) C4'-P energy: -80.968
bonds (distance) P-C4' energy: -89.409
flat angles C4'-P-C4' energy: -101.594
flat angles P-C4'-P energy: -67.135
tors. eta vs tors. theta energy: -112.144
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -1283.825318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.825318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.346188 (E_RNA)
where:
Base-Base interactions energy: -861.789
where: short stacking energy: -379.107
Base-Backbone interact. energy: -0.820
local terms energy: -422.737716
where:
bonds (distance) C4'-P energy: -95.031
bonds (distance) P-C4' energy: -83.737
flat angles C4'-P-C4' energy: -89.631
flat angles P-C4'-P energy: -50.898
tors. eta vs tors. theta energy: -103.441
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: 7, replica: 6
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -1215.136967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.136967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.067521 (E_RNA)
where:
Base-Base interactions energy: -800.024
where: short stacking energy: -351.491
Base-Backbone interact. energy: 1.136
local terms energy: -417.179795
where:
bonds (distance) C4'-P energy: -77.781
bonds (distance) P-C4' energy: -86.966
flat angles C4'-P-C4' energy: -91.337
flat angles P-C4'-P energy: -61.786
tors. eta vs tors. theta energy: -99.310
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -1128.907501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.907501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.753804 (E_RNA)
where:
Base-Base interactions energy: -723.604
where: short stacking energy: -306.530
Base-Backbone interact. energy: 0.440
local terms energy: -406.589984
where:
bonds (distance) C4'-P energy: -84.317
bonds (distance) P-C4' energy: -96.121
flat angles C4'-P-C4' energy: -94.535
flat angles P-C4'-P energy: -54.044
tors. eta vs tors. theta energy: -77.573
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: 9, replica: 5
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -1089.318732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.318732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.906906 (E_RNA)
where:
Base-Base interactions energy: -722.333
where: short stacking energy: -303.665
Base-Backbone interact. energy: -0.050
local terms energy: -369.524739
where:
bonds (distance) C4'-P energy: -79.602
bonds (distance) P-C4' energy: -70.460
flat angles C4'-P-C4' energy: -87.328
flat angles P-C4'-P energy: -49.166
tors. eta vs tors. theta energy: -82.969
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -1073.366414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.366414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.762712 (E_RNA)
where:
Base-Base interactions energy: -711.778
where: short stacking energy: -311.773
Base-Backbone interact. energy: 2.501
local terms energy: -365.485597
where:
bonds (distance) C4'-P energy: -60.886
bonds (distance) P-C4' energy: -84.445
flat angles C4'-P-C4' energy: -83.605
flat angles P-C4'-P energy: -45.385
tors. eta vs tors. theta energy: -91.165
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: 1, replica: 10
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -1762.396133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1762.396133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1763.567351 (E_RNA)
where:
Base-Base interactions energy: -1217.467
where: short stacking energy: -512.853
Base-Backbone interact. energy: -1.166
local terms energy: -544.934063
where:
bonds (distance) C4'-P energy: -96.792
bonds (distance) P-C4' energy: -92.126
flat angles C4'-P-C4' energy: -114.796
flat angles P-C4'-P energy: -83.497
tors. eta vs tors. theta energy: -157.723
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: 2, replica: 3
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -1678.554912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1678.554912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1680.584149 (E_RNA)
where:
Base-Base interactions energy: -1158.613
where: short stacking energy: -521.976
Base-Backbone interact. energy: 1.049
local terms energy: -523.020139
where:
bonds (distance) C4'-P energy: -96.176
bonds (distance) P-C4' energy: -86.891
flat angles C4'-P-C4' energy: -110.068
flat angles P-C4'-P energy: -67.399
tors. eta vs tors. theta energy: -162.488
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -1603.445015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1603.445015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1605.154658 (E_RNA)
where:
Base-Base interactions energy: -1103.053
where: short stacking energy: -480.901
Base-Backbone interact. energy: 1.502
local terms energy: -503.603109
where:
bonds (distance) C4'-P energy: -81.892
bonds (distance) P-C4' energy: -81.729
flat angles C4'-P-C4' energy: -104.742
flat angles P-C4'-P energy: -86.184
tors. eta vs tors. theta energy: -149.056
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: 4, replica: 7
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -1492.632807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1492.632807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1493.340290 (E_RNA)
where:
Base-Base interactions energy: -1013.567
where: short stacking energy: -439.277
Base-Backbone interact. energy: -3.089
local terms energy: -476.684109
where:
bonds (distance) C4'-P energy: -87.409
bonds (distance) P-C4' energy: -85.924
flat angles C4'-P-C4' energy: -94.611
flat angles P-C4'-P energy: -71.798
tors. eta vs tors. theta energy: -136.943
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: 4
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -1346.789780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.789780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.469499 (E_RNA)
where:
Base-Base interactions energy: -886.731
where: short stacking energy: -363.565
Base-Backbone interact. energy: -0.122
local terms energy: -461.616989
where:
bonds (distance) C4'-P energy: -83.921
bonds (distance) P-C4' energy: -104.813
flat angles C4'-P-C4' energy: -104.058
flat angles P-C4'-P energy: -58.350
tors. eta vs tors. theta energy: -110.476
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: 6, replica: 2
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -1261.714503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.714503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.744509 (E_RNA)
where:
Base-Base interactions energy: -820.586
where: short stacking energy: -331.167
Base-Backbone interact. energy: -1.357
local terms energy: -441.801658
where:
bonds (distance) C4'-P energy: -91.189
bonds (distance) P-C4' energy: -107.733
flat angles C4'-P-C4' energy: -93.178
flat angles P-C4'-P energy: -59.236
tors. eta vs tors. theta energy: -90.465
Dist. restrs. and SS energy: 2.030 (S_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: 465
Temperature: 1.200000
Total energy: -1203.588646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.588646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.657165 (E_RNA)
where:
Base-Base interactions energy: -787.844
where: short stacking energy: -349.350
Base-Backbone interact. energy: -0.918
local terms energy: -416.895196
where:
bonds (distance) C4'-P energy: -83.492
bonds (distance) P-C4' energy: -88.298
flat angles C4'-P-C4' energy: -86.143
flat angles P-C4'-P energy: -53.375
tors. eta vs tors. theta energy: -105.588
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: 5
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -1133.846017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.846017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.380221 (E_RNA)
where:
Base-Base interactions energy: -736.722
where: short stacking energy: -322.381
Base-Backbone interact. energy: -1.828
local terms energy: -396.830351
where:
bonds (distance) C4'-P energy: -71.962
bonds (distance) P-C4' energy: -82.434
flat angles C4'-P-C4' energy: -89.187
flat angles P-C4'-P energy: -62.664
tors. eta vs tors. theta energy: -90.584
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: 9
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -1109.945371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.945371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.038801 (E_RNA)
where:
Base-Base interactions energy: -761.351
where: short stacking energy: -340.040
Base-Backbone interact. energy: -0.314
local terms energy: -351.373423
where:
bonds (distance) C4'-P energy: -66.408
bonds (distance) P-C4' energy: -70.165
flat angles C4'-P-C4' energy: -83.240
flat angles P-C4'-P energy: -52.166
tors. eta vs tors. theta energy: -79.394
Dist. restrs. and SS energy: 3.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -1078.246596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.246596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.427329 (E_RNA)
where:
Base-Base interactions energy: -723.870
where: short stacking energy: -313.004
Base-Backbone interact. energy: -0.485
local terms energy: -356.072145
where:
bonds (distance) C4'-P energy: -75.209
bonds (distance) P-C4' energy: -78.462
flat angles C4'-P-C4' energy: -69.101
flat angles P-C4'-P energy: -52.413
tors. eta vs tors. theta energy: -80.887
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: 1, replica: 10
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -1747.300505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1747.300505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1747.764616 (E_RNA)
where:
Base-Base interactions energy: -1203.682
where: short stacking energy: -490.394
Base-Backbone interact. energy: -2.817
local terms energy: -541.265692
where:
bonds (distance) C4'-P energy: -98.209
bonds (distance) P-C4' energy: -99.596
flat angles C4'-P-C4' energy: -114.134
flat angles P-C4'-P energy: -73.618
tors. eta vs tors. theta energy: -155.709
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -1674.259350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1674.259350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1675.132626 (E_RNA)
where:
Base-Base interactions energy: -1165.716
where: short stacking energy: -504.632
Base-Backbone interact. energy: 0.097
local terms energy: -509.513606
where:
bonds (distance) C4'-P energy: -93.171
bonds (distance) P-C4' energy: -81.529
flat angles C4'-P-C4' energy: -110.682
flat angles P-C4'-P energy: -72.685
tors. eta vs tors. theta energy: -151.446
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: 3, replica: 7
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -1552.476379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1552.476379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1553.127718 (E_RNA)
where:
Base-Base interactions energy: -1048.207
where: short stacking energy: -484.108
Base-Backbone interact. energy: -1.237
local terms energy: -503.683710
where:
bonds (distance) C4'-P energy: -87.319
bonds (distance) P-C4' energy: -97.244
flat angles C4'-P-C4' energy: -105.561
flat angles P-C4'-P energy: -61.026
tors. eta vs tors. theta energy: -152.533
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -1571.391608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.391608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.033429 (E_RNA)
where:
Base-Base interactions energy: -1092.212
where: short stacking energy: -444.506
Base-Backbone interact. energy: 2.510
local terms energy: -483.331438
where:
bonds (distance) C4'-P energy: -83.664
bonds (distance) P-C4' energy: -89.445
flat angles C4'-P-C4' energy: -106.141
flat angles P-C4'-P energy: -68.408
tors. eta vs tors. theta energy: -135.674
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: 5, replica: 4
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -1349.343141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.343141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.286981 (E_RNA)
where:
Base-Base interactions energy: -894.894
where: short stacking energy: -376.281
Base-Backbone interact. energy: 0.302
local terms energy: -455.694504
where:
bonds (distance) C4'-P energy: -93.243
bonds (distance) P-C4' energy: -84.262
flat angles C4'-P-C4' energy: -102.027
flat angles P-C4'-P energy: -67.342
tors. eta vs tors. theta energy: -108.821
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: 2
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -1268.697003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.697003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.498088 (E_RNA)
where:
Base-Base interactions energy: -870.001
where: short stacking energy: -357.173
Base-Backbone interact. energy: -0.474
local terms energy: -399.023211
where:
bonds (distance) C4'-P energy: -76.789
bonds (distance) P-C4' energy: -81.612
flat angles C4'-P-C4' energy: -77.295
flat angles P-C4'-P energy: -63.648
tors. eta vs tors. theta energy: -99.679
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: 7, replica: 5
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -1170.557549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.557549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.425126 (E_RNA)
where:
Base-Base interactions energy: -774.421
where: short stacking energy: -352.321
Base-Backbone interact. energy: 1.554
local terms energy: -399.557647
where:
bonds (distance) C4'-P energy: -76.925
bonds (distance) P-C4' energy: -84.715
flat angles C4'-P-C4' energy: -78.748
flat angles P-C4'-P energy: -71.280
tors. eta vs tors. theta energy: -87.889
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: 8, replica: 6
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -1140.639061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.639061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.121089 (E_RNA)
where:
Base-Base interactions energy: -773.168
where: short stacking energy: -337.092
Base-Backbone interact. energy: -0.223
local terms energy: -368.730063
where:
bonds (distance) C4'-P energy: -79.855
bonds (distance) P-C4' energy: -75.086
flat angles C4'-P-C4' energy: -83.154
flat angles P-C4'-P energy: -57.354
tors. eta vs tors. theta energy: -73.280
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: 9, replica: 9
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -1111.870881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.870881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.940737 (E_RNA)
where:
Base-Base interactions energy: -749.264
where: short stacking energy: -315.670
Base-Backbone interact. energy: -0.962
local terms energy: -363.714305
where:
bonds (distance) C4'-P energy: -70.912
bonds (distance) P-C4' energy: -62.653
flat angles C4'-P-C4' energy: -83.392
flat angles P-C4'-P energy: -58.286
tors. eta vs tors. theta energy: -88.471
Dist. restrs. and SS energy: 2.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -1057.523424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.523424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.733237 (E_RNA)
where:
Base-Base interactions energy: -711.643
where: short stacking energy: -303.890
Base-Backbone interact. energy: 0.904
local terms energy: -347.994120
where:
bonds (distance) C4'-P energy: -64.762
bonds (distance) P-C4' energy: -58.944
flat angles C4'-P-C4' energy: -97.457
flat angles P-C4'-P energy: -58.888
tors. eta vs tors. theta energy: -67.943
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: 1, replica: 10
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -1775.311936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1775.311936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1776.516948 (E_RNA)
where:
Base-Base interactions energy: -1231.974
where: short stacking energy: -516.701
Base-Backbone interact. energy: 0.974
local terms energy: -545.517247
where:
bonds (distance) C4'-P energy: -89.977
bonds (distance) P-C4' energy: -108.726
flat angles C4'-P-C4' energy: -110.637
flat angles P-C4'-P energy: -75.845
tors. eta vs tors. theta energy: -160.333
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: 2, replica: 3
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -1692.202725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.202725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.534594 (E_RNA)
where:
Base-Base interactions energy: -1160.085
where: short stacking energy: -499.740
Base-Backbone interact. energy: -0.514
local terms energy: -532.934843
where:
bonds (distance) C4'-P energy: -104.157
bonds (distance) P-C4' energy: -89.644
flat angles C4'-P-C4' energy: -111.491
flat angles P-C4'-P energy: -71.351
tors. eta vs tors. theta energy: -156.292
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: 3, replica: 7
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -1561.415165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1561.415165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1562.465387 (E_RNA)
where:
Base-Base interactions energy: -1047.579
where: short stacking energy: -472.855
Base-Backbone interact. energy: 4.969
local terms energy: -519.855793
where:
bonds (distance) C4'-P energy: -99.610
bonds (distance) P-C4' energy: -90.692
flat angles C4'-P-C4' energy: -115.937
flat angles P-C4'-P energy: -73.678
tors. eta vs tors. theta energy: -139.939
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: 4, replica: 1
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -1547.810869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1547.810869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1549.032168 (E_RNA)
where:
Base-Base interactions energy: -1063.033
where: short stacking energy: -452.650
Base-Backbone interact. energy: -1.045
local terms energy: -484.954329
where:
bonds (distance) C4'-P energy: -89.019
bonds (distance) P-C4' energy: -82.244
flat angles C4'-P-C4' energy: -101.883
flat angles P-C4'-P energy: -76.875
tors. eta vs tors. theta energy: -134.932
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: 5, replica: 4
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -1312.821679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.821679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.883929 (E_RNA)
where:
Base-Base interactions energy: -884.684
where: short stacking energy: -393.995
Base-Backbone interact. energy: 0.899
local terms energy: -431.098611
where:
bonds (distance) C4'-P energy: -71.049
bonds (distance) P-C4' energy: -77.227
flat angles C4'-P-C4' energy: -99.677
flat angles P-C4'-P energy: -62.073
tors. eta vs tors. theta energy: -121.072
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: 6, replica: 2
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -1302.400541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.400541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.351244 (E_RNA)
where:
Base-Base interactions energy: -874.502
where: short stacking energy: -383.871
Base-Backbone interact. energy: -0.699
local terms energy: -428.149809
where:
bonds (distance) C4'-P energy: -82.499
bonds (distance) P-C4' energy: -92.222
flat angles C4'-P-C4' energy: -87.243
flat angles P-C4'-P energy: -51.561
tors. eta vs tors. theta energy: -114.625
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: 7, replica: 5
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -1176.479385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.479385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.161747 (E_RNA)
where:
Base-Base interactions energy: -780.999
where: short stacking energy: -336.934
Base-Backbone interact. energy: -0.362
local terms energy: -395.800244
where:
bonds (distance) C4'-P energy: -65.949
bonds (distance) P-C4' energy: -92.060
flat angles C4'-P-C4' energy: -92.716
flat angles P-C4'-P energy: -57.638
tors. eta vs tors. theta energy: -87.438
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: 9
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -1102.349760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.349760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.563986 (E_RNA)
where:
Base-Base interactions energy: -720.208
where: short stacking energy: -308.869
Base-Backbone interact. energy: 0.879
local terms energy: -385.234280
where:
bonds (distance) C4'-P energy: -88.987
bonds (distance) P-C4' energy: -90.434
flat angles C4'-P-C4' energy: -67.986
flat angles P-C4'-P energy: -61.204
tors. eta vs tors. theta energy: -76.623
Dist. restrs. and SS energy: 2.214 (S_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: 467
Temperature: 1.300000
Total energy: -1095.335360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.335360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.001337 (E_RNA)
where:
Base-Base interactions energy: -724.185
where: short stacking energy: -312.486
Base-Backbone interact. energy: 1.325
local terms energy: -374.141693
where:
bonds (distance) C4'-P energy: -78.560
bonds (distance) P-C4' energy: -85.631
flat angles C4'-P-C4' energy: -81.068
flat angles P-C4'-P energy: -56.340
tors. eta vs tors. theta energy: -72.543
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: 10, replica: 8
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -1092.016224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.016224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.533516 (E_RNA)
where:
Base-Base interactions energy: -718.738
where: short stacking energy: -307.852
Base-Backbone interact. energy: -0.886
local terms energy: -373.908981
where:
bonds (distance) C4'-P energy: -80.300
bonds (distance) P-C4' energy: -82.910
flat angles C4'-P-C4' energy: -86.652
flat angles P-C4'-P energy: -50.165
tors. eta vs tors. theta energy: -73.882
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -1761.250209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1761.250209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1763.733271 (E_RNA)
where:
Base-Base interactions energy: -1225.115
where: short stacking energy: -532.152
Base-Backbone interact. energy: -1.527
local terms energy: -537.091539
where:
bonds (distance) C4'-P energy: -97.366
bonds (distance) P-C4' energy: -97.524
flat angles C4'-P-C4' energy: -113.322
flat angles P-C4'-P energy: -74.446
tors. eta vs tors. theta energy: -154.434
Dist. restrs. and SS energy: 2.483 (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: 3
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -1680.459425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.459425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.608320 (E_RNA)
where:
Base-Base interactions energy: -1129.252
where: short stacking energy: -484.562
Base-Backbone interact. energy: -0.282
local terms energy: -552.074356
where:
bonds (distance) C4'-P energy: -95.350
bonds (distance) P-C4' energy: -104.518
flat angles C4'-P-C4' energy: -110.761
flat angles P-C4'-P energy: -84.096
tors. eta vs tors. theta energy: -157.350
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: 3, replica: 7
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -1586.853420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1586.853420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1588.665179 (E_RNA)
where:
Base-Base interactions energy: -1078.598
where: short stacking energy: -474.474
Base-Backbone interact. energy: -1.211
local terms energy: -508.855846
where:
bonds (distance) C4'-P energy: -97.334
bonds (distance) P-C4' energy: -82.614
flat angles C4'-P-C4' energy: -110.820
flat angles P-C4'-P energy: -74.234
tors. eta vs tors. theta energy: -143.855
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: 4, replica: 1
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -1566.194731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1566.194731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.176169 (E_RNA)
where:
Base-Base interactions energy: -1093.093
where: short stacking energy: -460.863
Base-Backbone interact. energy: -0.782
local terms energy: -473.300626
where:
bonds (distance) C4'-P energy: -89.272
bonds (distance) P-C4' energy: -87.568
flat angles C4'-P-C4' energy: -95.556
flat angles P-C4'-P energy: -58.905
tors. eta vs tors. theta energy: -142.000
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: 5, replica: 4
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -1296.782140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.782140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.975821 (E_RNA)
where:
Base-Base interactions energy: -869.448
where: short stacking energy: -371.967
Base-Backbone interact. energy: -1.560
local terms energy: -426.966832
where:
bonds (distance) C4'-P energy: -75.228
bonds (distance) P-C4' energy: -97.034
flat angles C4'-P-C4' energy: -99.220
flat angles P-C4'-P energy: -53.667
tors. eta vs tors. theta energy: -101.817
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: 2
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -1309.818394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.818394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.828417 (E_RNA)
where:
Base-Base interactions energy: -892.203
where: short stacking energy: -389.459
Base-Backbone interact. energy: -1.377
local terms energy: -417.247743
where:
bonds (distance) C4'-P energy: -66.529
bonds (distance) P-C4' energy: -82.097
flat angles C4'-P-C4' energy: -91.981
flat angles P-C4'-P energy: -58.794
tors. eta vs tors. theta energy: -117.846
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: 468
Temperature: 1.200000
Total energy: -1147.268909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.268909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.508788 (E_RNA)
where:
Base-Base interactions energy: -754.859
where: short stacking energy: -335.473
Base-Backbone interact. energy: 0.864
local terms energy: -395.514175
where:
bonds (distance) C4'-P energy: -85.674
bonds (distance) P-C4' energy: -72.884
flat angles C4'-P-C4' energy: -79.595
flat angles P-C4'-P energy: -67.117
tors. eta vs tors. theta energy: -90.243
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: 8, replica: 9
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -1138.761613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.761613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.670036 (E_RNA)
where:
Base-Base interactions energy: -721.609
where: short stacking energy: -316.660
Base-Backbone interact. energy: -1.803
local terms energy: -416.257899
where:
bonds (distance) C4'-P energy: -86.428
bonds (distance) P-C4' energy: -94.884
flat angles C4'-P-C4' energy: -85.733
flat angles P-C4'-P energy: -64.324
tors. eta vs tors. theta energy: -84.889
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: 9, replica: 6
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -1153.279536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.279536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.420040 (E_RNA)
where:
Base-Base interactions energy: -772.819
where: short stacking energy: -337.018
Base-Backbone interact. energy: -0.880
local terms energy: -380.720721
where:
bonds (distance) C4'-P energy: -78.963
bonds (distance) P-C4' energy: -87.318
flat angles C4'-P-C4' energy: -79.318
flat angles P-C4'-P energy: -57.672
tors. eta vs tors. theta energy: -77.450
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: 10, replica: 8
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -1045.622907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.622907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.852454 (E_RNA)
where:
Base-Base interactions energy: -699.854
where: short stacking energy: -310.766
Base-Backbone interact. energy: -0.460
local terms energy: -347.538054
where:
bonds (distance) C4'-P energy: -70.392
bonds (distance) P-C4' energy: -87.732
flat angles C4'-P-C4' energy: -75.624
flat angles P-C4'-P energy: -45.522
tors. eta vs tors. theta energy: -68.269
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -1763.610686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1763.610686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1765.266946 (E_RNA)
where:
Base-Base interactions energy: -1218.749
where: short stacking energy: -512.581
Base-Backbone interact. energy: 1.880
local terms energy: -548.398107
where:
bonds (distance) C4'-P energy: -101.035
bonds (distance) P-C4' energy: -103.356
flat angles C4'-P-C4' energy: -106.409
flat angles P-C4'-P energy: -81.221
tors. eta vs tors. theta energy: -156.377
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: 2, replica: 3
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -1656.238271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1656.238271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1657.043719 (E_RNA)
where:
Base-Base interactions energy: -1126.016
where: short stacking energy: -495.455
Base-Backbone interact. energy: -0.734
local terms energy: -530.293864
where:
bonds (distance) C4'-P energy: -82.908
bonds (distance) P-C4' energy: -98.682
flat angles C4'-P-C4' energy: -110.606
flat angles P-C4'-P energy: -76.248
tors. eta vs tors. theta energy: -161.849
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: 7
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -1565.611628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1565.611628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.329852 (E_RNA)
where:
Base-Base interactions energy: -1054.240
where: short stacking energy: -476.184
Base-Backbone interact. energy: 0.129
local terms energy: -514.218468
where:
bonds (distance) C4'-P energy: -94.411
bonds (distance) P-C4' energy: -93.780
flat angles C4'-P-C4' energy: -113.354
flat angles P-C4'-P energy: -67.203
tors. eta vs tors. theta energy: -145.472
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: 4, replica: 1
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -1556.066016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1556.066016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1558.400038 (E_RNA)
where:
Base-Base interactions energy: -1062.132
where: short stacking energy: -437.726
Base-Backbone interact. energy: -2.438
local terms energy: -493.829614
where:
bonds (distance) C4'-P energy: -86.094
bonds (distance) P-C4' energy: -89.080
flat angles C4'-P-C4' energy: -106.490
flat angles P-C4'-P energy: -66.729
tors. eta vs tors. theta energy: -145.437
Dist. restrs. and SS energy: 2.334 (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: 4
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -1334.555190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.555190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.165009 (E_RNA)
where:
Base-Base interactions energy: -896.203
where: short stacking energy: -395.287
Base-Backbone interact. energy: 0.148
local terms energy: -440.110289
where:
bonds (distance) C4'-P energy: -73.958
bonds (distance) P-C4' energy: -89.994
flat angles C4'-P-C4' energy: -103.010
flat angles P-C4'-P energy: -67.706
tors. eta vs tors. theta energy: -105.442
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -1291.950672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.950672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.306088 (E_RNA)
where:
Base-Base interactions energy: -850.393
where: short stacking energy: -354.792
Base-Backbone interact. energy: -1.184
local terms energy: -440.728870
where:
bonds (distance) C4'-P energy: -82.247
bonds (distance) P-C4' energy: -92.646
flat angles C4'-P-C4' energy: -99.704
flat angles P-C4'-P energy: -65.409
tors. eta vs tors. theta energy: -100.723
Dist. restrs. and SS energy: 0.355 (S_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: -1153.405137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.405137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.001937 (E_RNA)
where:
Base-Base interactions energy: -766.337
where: short stacking energy: -365.904
Base-Backbone interact. energy: 1.644
local terms energy: -389.308741
where:
bonds (distance) C4'-P energy: -73.608
bonds (distance) P-C4' energy: -76.297
flat angles C4'-P-C4' energy: -75.971
flat angles P-C4'-P energy: -58.033
tors. eta vs tors. theta energy: -105.400
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: 8, replica: 6
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -1200.280802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.280802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.139599 (E_RNA)
where:
Base-Base interactions energy: -800.587
where: short stacking energy: -335.143
Base-Backbone interact. energy: -1.954
local terms energy: -399.598278
where:
bonds (distance) C4'-P energy: -84.593
bonds (distance) P-C4' energy: -70.502
flat angles C4'-P-C4' energy: -97.733
flat angles P-C4'-P energy: -64.322
tors. eta vs tors. theta energy: -82.447
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: 9, replica: 9
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -1090.475270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.475270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.815077 (E_RNA)
where:
Base-Base interactions energy: -713.897
where: short stacking energy: -303.926
Base-Backbone interact. energy: 1.595
local terms energy: -378.513613
where:
bonds (distance) C4'-P energy: -80.129
bonds (distance) P-C4' energy: -69.811
flat angles C4'-P-C4' energy: -94.011
flat angles P-C4'-P energy: -55.917
tors. eta vs tors. theta energy: -78.646
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: 10, replica: 8
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -1070.885926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.885926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.650209 (E_RNA)
where:
Base-Base interactions energy: -715.121
where: short stacking energy: -312.893
Base-Backbone interact. energy: 3.000
local terms energy: -361.528626
where:
bonds (distance) C4'-P energy: -66.765
bonds (distance) P-C4' energy: -90.704
flat angles C4'-P-C4' energy: -74.810
flat angles P-C4'-P energy: -48.118
tors. eta vs tors. theta energy: -81.131
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: 1, replica: 10
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -1771.346101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1771.346101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1771.829429 (E_RNA)
where:
Base-Base interactions energy: -1221.607
where: short stacking energy: -514.030
Base-Backbone interact. energy: -2.389
local terms energy: -547.833035
where:
bonds (distance) C4'-P energy: -103.958
bonds (distance) P-C4' energy: -96.272
flat angles C4'-P-C4' energy: -110.026
flat angles P-C4'-P energy: -81.514
tors. eta vs tors. theta energy: -156.062
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -1704.936192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1704.936192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1706.611898 (E_RNA)
where:
Base-Base interactions energy: -1159.443
where: short stacking energy: -527.533
Base-Backbone interact. energy: -1.616
local terms energy: -545.552953
where:
bonds (distance) C4'-P energy: -86.040
bonds (distance) P-C4' energy: -89.234
flat angles C4'-P-C4' energy: -115.397
flat angles P-C4'-P energy: -88.533
tors. eta vs tors. theta energy: -166.349
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: 3, replica: 1
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -1630.996364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.996364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.917327 (E_RNA)
where:
Base-Base interactions energy: -1121.690
where: short stacking energy: -469.982
Base-Backbone interact. energy: 0.854
local terms energy: -511.081793
where:
bonds (distance) C4'-P energy: -95.830
bonds (distance) P-C4' energy: -92.969
flat angles C4'-P-C4' energy: -109.557
flat angles P-C4'-P energy: -76.792
tors. eta vs tors. theta energy: -135.934
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: 4, replica: 7
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -1529.495685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1529.495685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1531.410650 (E_RNA)
where:
Base-Base interactions energy: -1034.244
where: short stacking energy: -440.643
Base-Backbone interact. energy: -2.134
local terms energy: -495.033118
where:
bonds (distance) C4'-P energy: -93.422
bonds (distance) P-C4' energy: -92.218
flat angles C4'-P-C4' energy: -104.732
flat angles P-C4'-P energy: -67.613
tors. eta vs tors. theta energy: -137.048
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)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -1328.737346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.737346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.432505 (E_RNA)
where:
Base-Base interactions energy: -873.777
where: short stacking energy: -383.809
Base-Backbone interact. energy: -1.204
local terms energy: -455.451932
where:
bonds (distance) C4'-P energy: -85.708
bonds (distance) P-C4' energy: -99.479
flat angles C4'-P-C4' energy: -92.819
flat angles P-C4'-P energy: -59.339
tors. eta vs tors. theta energy: -118.106
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: 4
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -1292.809581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.809581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.113664 (E_RNA)
where:
Base-Base interactions energy: -888.181
where: short stacking energy: -374.264
Base-Backbone interact. energy: -1.927
local terms energy: -404.005374
where:
bonds (distance) C4'-P energy: -81.276
bonds (distance) P-C4' energy: -68.140
flat angles C4'-P-C4' energy: -92.029
flat angles P-C4'-P energy: -52.562
tors. eta vs tors. theta energy: -109.998
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: 7, replica: 6
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -1222.474523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.474523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.756884 (E_RNA)
where:
Base-Base interactions energy: -822.524
where: short stacking energy: -352.507
Base-Backbone interact. energy: -0.451
local terms energy: -400.781526
where:
bonds (distance) C4'-P energy: -71.481
bonds (distance) P-C4' energy: -91.328
flat angles C4'-P-C4' energy: -87.196
flat angles P-C4'-P energy: -56.352
tors. eta vs tors. theta energy: -94.425
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: 8, replica: 5
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -1126.972920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.972920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.769645 (E_RNA)
where:
Base-Base interactions energy: -749.312
where: short stacking energy: -348.635
Base-Backbone interact. energy: 3.388
local terms energy: -383.845710
where:
bonds (distance) C4'-P energy: -81.127
bonds (distance) P-C4' energy: -68.207
flat angles C4'-P-C4' energy: -93.100
flat angles P-C4'-P energy: -47.667
tors. eta vs tors. theta energy: -93.745
Dist. restrs. and SS energy: 2.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -1102.571827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.571827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.521085 (E_RNA)
where:
Base-Base interactions energy: -710.918
where: short stacking energy: -315.227
Base-Backbone interact. energy: -1.956
local terms energy: -391.647560
where:
bonds (distance) C4'-P energy: -81.906
bonds (distance) P-C4' energy: -90.164
flat angles C4'-P-C4' energy: -87.890
flat angles P-C4'-P energy: -49.691
tors. eta vs tors. theta energy: -81.997
Dist. restrs. and SS energy: 1.949 (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: 9
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -1055.911449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.911449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.690182 (E_RNA)
where:
Base-Base interactions energy: -689.257
where: short stacking energy: -269.506
Base-Backbone interact. energy: -1.060
local terms energy: -367.372639
where:
bonds (distance) C4'-P energy: -80.683
bonds (distance) P-C4' energy: -79.875
flat angles C4'-P-C4' energy: -80.909
flat angles P-C4'-P energy: -46.164
tors. eta vs tors. theta energy: -79.741
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: 1, replica: 10
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -1770.518031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1770.518031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1772.078361 (E_RNA)
where:
Base-Base interactions energy: -1230.190
where: short stacking energy: -518.811
Base-Backbone interact. energy: -2.993
local terms energy: -538.895468
where:
bonds (distance) C4'-P energy: -90.514
bonds (distance) P-C4' energy: -94.797
flat angles C4'-P-C4' energy: -118.347
flat angles P-C4'-P energy: -73.028
tors. eta vs tors. theta energy: -162.210
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: 2, replica: 3
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -1720.161808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1720.161808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1721.108918 (E_RNA)
where:
Base-Base interactions energy: -1166.634
where: short stacking energy: -505.374
Base-Backbone interact. energy: -1.890
local terms energy: -552.584163
where:
bonds (distance) C4'-P energy: -100.057
bonds (distance) P-C4' energy: -90.557
flat angles C4'-P-C4' energy: -115.008
flat angles P-C4'-P energy: -79.436
tors. eta vs tors. theta energy: -167.526
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -1605.179354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.179354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1606.442651 (E_RNA)
where:
Base-Base interactions energy: -1096.689
where: short stacking energy: -474.670
Base-Backbone interact. energy: -3.618
local terms energy: -506.135722
where:
bonds (distance) C4'-P energy: -87.463
bonds (distance) P-C4' energy: -100.429
flat angles C4'-P-C4' energy: -101.355
flat angles P-C4'-P energy: -71.935
tors. eta vs tors. theta energy: -144.953
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: 7
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -1557.209862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1557.209862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1558.750040 (E_RNA)
where:
Base-Base interactions energy: -1029.372
where: short stacking energy: -447.786
Base-Backbone interact. energy: 3.248
local terms energy: -532.626630
where:
bonds (distance) C4'-P energy: -99.871
bonds (distance) P-C4' energy: -102.346
flat angles C4'-P-C4' energy: -114.991
flat angles P-C4'-P energy: -68.446
tors. eta vs tors. theta energy: -146.973
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: 5, replica: 2
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -1339.004128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.004128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.944326 (E_RNA)
where:
Base-Base interactions energy: -890.318
where: short stacking energy: -369.490
Base-Backbone interact. energy: -1.539
local terms energy: -448.087560
where:
bonds (distance) C4'-P energy: -82.938
bonds (distance) P-C4' energy: -92.933
flat angles C4'-P-C4' energy: -106.194
flat angles P-C4'-P energy: -63.436
tors. eta vs tors. theta energy: -102.587
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: 6, replica: 4
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -1307.575473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.575473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.486773 (E_RNA)
where:
Base-Base interactions energy: -876.035
where: short stacking energy: -379.506
Base-Backbone interact. energy: -0.637
local terms energy: -431.815156
where:
bonds (distance) C4'-P energy: -81.827
bonds (distance) P-C4' energy: -80.886
flat angles C4'-P-C4' energy: -92.646
flat angles P-C4'-P energy: -63.632
tors. eta vs tors. theta energy: -112.823
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: 6
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -1247.100861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.100861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.538444 (E_RNA)
where:
Base-Base interactions energy: -822.101
where: short stacking energy: -364.284
Base-Backbone interact. energy: -0.995
local terms energy: -425.441654
where:
bonds (distance) C4'-P energy: -85.956
bonds (distance) P-C4' energy: -84.755
flat angles C4'-P-C4' energy: -92.746
flat angles P-C4'-P energy: -57.892
tors. eta vs tors. theta energy: -104.092
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -1127.804401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.804401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.610679 (E_RNA)
where:
Base-Base interactions energy: -752.987
where: short stacking energy: -340.193
Base-Backbone interact. energy: 1.420
local terms energy: -377.043858
where:
bonds (distance) C4'-P energy: -75.392
bonds (distance) P-C4' energy: -64.593
flat angles C4'-P-C4' energy: -92.332
flat angles P-C4'-P energy: -58.888
tors. eta vs tors. theta energy: -85.839
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: 5
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -1066.575245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.575245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.113386 (E_RNA)
where:
Base-Base interactions energy: -697.325
where: short stacking energy: -293.533
Base-Backbone interact. energy: 4.428
local terms energy: -374.215963
where:
bonds (distance) C4'-P energy: -81.504
bonds (distance) P-C4' energy: -78.263
flat angles C4'-P-C4' energy: -78.881
flat angles P-C4'-P energy: -63.900
tors. eta vs tors. theta energy: -71.668
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: 10, replica: 9
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -1074.215433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.215433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.368185 (E_RNA)
where:
Base-Base interactions energy: -710.243
where: short stacking energy: -290.441
Base-Backbone interact. energy: -0.282
local terms energy: -364.842717
where:
bonds (distance) C4'-P energy: -64.421
bonds (distance) P-C4' energy: -86.449
flat angles C4'-P-C4' energy: -80.778
flat angles P-C4'-P energy: -56.668
tors. eta vs tors. theta energy: -76.526
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: 1, replica: 10
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -1775.871707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1775.871707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1776.363710 (E_RNA)
where:
Base-Base interactions energy: -1230.915
where: short stacking energy: -525.020
Base-Backbone interact. energy: -1.412
local terms energy: -544.037214
where:
bonds (distance) C4'-P energy: -92.803
bonds (distance) P-C4' energy: -98.332
flat angles C4'-P-C4' energy: -114.416
flat angles P-C4'-P energy: -79.262
tors. eta vs tors. theta energy: -159.224
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: 3
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -1709.527764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1709.527764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1710.468503 (E_RNA)
where:
Base-Base interactions energy: -1152.186
where: short stacking energy: -525.481
Base-Backbone interact. energy: -0.900
local terms energy: -557.383011
where:
bonds (distance) C4'-P energy: -105.335
bonds (distance) P-C4' energy: -94.882
flat angles C4'-P-C4' energy: -114.796
flat angles P-C4'-P energy: -77.458
tors. eta vs tors. theta energy: -164.912
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: 3, replica: 1
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -1596.456060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1596.456060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1597.512625 (E_RNA)
where:
Base-Base interactions energy: -1116.290
where: short stacking energy: -473.079
Base-Backbone interact. energy: -1.868
local terms energy: -479.354383
where:
bonds (distance) C4'-P energy: -90.317
bonds (distance) P-C4' energy: -82.831
flat angles C4'-P-C4' energy: -103.769
flat angles P-C4'-P energy: -62.159
tors. eta vs tors. theta energy: -140.280
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: 4, replica: 7
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -1597.810350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.810350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1598.876160 (E_RNA)
where:
Base-Base interactions energy: -1072.709
where: short stacking energy: -459.054
Base-Backbone interact. energy: -2.597
local terms energy: -523.570269
where:
bonds (distance) C4'-P energy: -90.272
bonds (distance) P-C4' energy: -93.281
flat angles C4'-P-C4' energy: -108.452
flat angles P-C4'-P energy: -78.961
tors. eta vs tors. theta energy: -152.604
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -1354.703040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.703040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.755298 (E_RNA)
where:
Base-Base interactions energy: -905.015
where: short stacking energy: -389.674
Base-Backbone interact. energy: -1.210
local terms energy: -449.530451
where:
bonds (distance) C4'-P energy: -84.754
bonds (distance) P-C4' energy: -98.484
flat angles C4'-P-C4' energy: -100.806
flat angles P-C4'-P energy: -54.001
tors. eta vs tors. theta energy: -111.485
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: 4
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -1313.022564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.022564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.540665 (E_RNA)
where:
Base-Base interactions energy: -873.693
where: short stacking energy: -382.391
Base-Backbone interact. energy: 0.059
local terms energy: -440.906328
where:
bonds (distance) C4'-P energy: -81.903
bonds (distance) P-C4' energy: -97.101
flat angles C4'-P-C4' energy: -94.201
flat angles P-C4'-P energy: -52.326
tors. eta vs tors. theta energy: -115.376
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: 8
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -1176.918014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.918014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.005393 (E_RNA)
where:
Base-Base interactions energy: -791.348
where: short stacking energy: -344.850
Base-Backbone interact. energy: -1.804
local terms energy: -384.853131
where:
bonds (distance) C4'-P energy: -96.924
bonds (distance) P-C4' energy: -70.602
flat angles C4'-P-C4' energy: -80.614
flat angles P-C4'-P energy: -41.909
tors. eta vs tors. theta energy: -94.804
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: 6
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -1227.208317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.208317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.864922 (E_RNA)
where:
Base-Base interactions energy: -838.069
where: short stacking energy: -369.829
Base-Backbone interact. energy: -0.986
local terms energy: -389.810394
where:
bonds (distance) C4'-P energy: -83.821
bonds (distance) P-C4' energy: -72.265
flat angles C4'-P-C4' energy: -92.045
flat angles P-C4'-P energy: -45.510
tors. eta vs tors. theta energy: -96.169
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: 9, replica: 5
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -1070.128132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.128132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.550157 (E_RNA)
where:
Base-Base interactions energy: -704.961
where: short stacking energy: -292.784
Base-Backbone interact. energy: 0.523
local terms energy: -367.111898
where:
bonds (distance) C4'-P energy: -83.462
bonds (distance) P-C4' energy: -87.398
flat angles C4'-P-C4' energy: -78.949
flat angles P-C4'-P energy: -50.549
tors. eta vs tors. theta energy: -66.753
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: 9
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -1070.484046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.484046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.762097 (E_RNA)
where:
Base-Base interactions energy: -718.433
where: short stacking energy: -287.073
Base-Backbone interact. energy: -1.062
local terms energy: -357.267118
where:
bonds (distance) C4'-P energy: -80.507
bonds (distance) P-C4' energy: -76.718
flat angles C4'-P-C4' energy: -71.261
flat angles P-C4'-P energy: -49.545
tors. eta vs tors. theta energy: -79.236
Dist. restrs. and SS energy: 6.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -1791.499459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1791.499459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1793.712012 (E_RNA)
where:
Base-Base interactions energy: -1237.902
where: short stacking energy: -529.385
Base-Backbone interact. energy: -0.647
local terms energy: -555.162980
where:
bonds (distance) C4'-P energy: -92.780
bonds (distance) P-C4' energy: -98.662
flat angles C4'-P-C4' energy: -113.970
flat angles P-C4'-P energy: -81.011
tors. eta vs tors. theta energy: -168.740
Dist. restrs. and SS energy: 2.213 (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: 3
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -1680.065385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.065385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.763499 (E_RNA)
where:
Base-Base interactions energy: -1158.182
where: short stacking energy: -504.561
Base-Backbone interact. energy: 0.418
local terms energy: -523.999521
where:
bonds (distance) C4'-P energy: -86.222
bonds (distance) P-C4' energy: -98.084
flat angles C4'-P-C4' energy: -107.464
flat angles P-C4'-P energy: -68.035
tors. eta vs tors. theta energy: -164.194
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: 3, replica: 1
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -1600.172919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1600.172919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1600.672931 (E_RNA)
where:
Base-Base interactions energy: -1092.092
where: short stacking energy: -469.791
Base-Backbone interact. energy: -0.456
local terms energy: -508.124278
where:
bonds (distance) C4'-P energy: -94.894
bonds (distance) P-C4' energy: -93.531
flat angles C4'-P-C4' energy: -103.688
flat angles P-C4'-P energy: -74.165
tors. eta vs tors. theta energy: -141.846
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -1559.555465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.555465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1560.821133 (E_RNA)
where:
Base-Base interactions energy: -1052.132
where: short stacking energy: -477.747
Base-Backbone interact. energy: -0.450
local terms energy: -508.239946
where:
bonds (distance) C4'-P energy: -87.729
bonds (distance) P-C4' energy: -92.549
flat angles C4'-P-C4' energy: -118.335
flat angles P-C4'-P energy: -59.132
tors. eta vs tors. theta energy: -150.494
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: 2
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -1375.640644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1375.640644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.367808 (E_RNA)
where:
Base-Base interactions energy: -930.261
where: short stacking energy: -408.839
Base-Backbone interact. energy: -2.293
local terms energy: -443.813824
where:
bonds (distance) C4'-P energy: -86.942
bonds (distance) P-C4' energy: -87.738
flat angles C4'-P-C4' energy: -91.081
flat angles P-C4'-P energy: -62.862
tors. eta vs tors. theta energy: -115.190
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: 6, replica: 4
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -1261.465110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.465110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.361244 (E_RNA)
where:
Base-Base interactions energy: -845.814
where: short stacking energy: -341.779
Base-Backbone interact. energy: 1.956
local terms energy: -418.503529
where:
bonds (distance) C4'-P energy: -88.435
bonds (distance) P-C4' energy: -90.411
flat angles C4'-P-C4' energy: -82.985
flat angles P-C4'-P energy: -56.193
tors. eta vs tors. theta energy: -100.480
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: 8
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -1165.919904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.919904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.470867 (E_RNA)
where:
Base-Base interactions energy: -764.964
where: short stacking energy: -344.939
Base-Backbone interact. energy: 4.819
local terms energy: -408.325553
where:
bonds (distance) C4'-P energy: -67.053
bonds (distance) P-C4' energy: -73.175
flat angles C4'-P-C4' energy: -95.632
flat angles P-C4'-P energy: -71.628
tors. eta vs tors. theta energy: -100.837
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: 8, replica: 6
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -1205.555991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.555991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.621895 (E_RNA)
where:
Base-Base interactions energy: -811.309
where: short stacking energy: -355.875
Base-Backbone interact. energy: -0.921
local terms energy: -395.392109
where:
bonds (distance) C4'-P energy: -65.980
bonds (distance) P-C4' energy: -98.559
flat angles C4'-P-C4' energy: -92.801
flat angles P-C4'-P energy: -44.782
tors. eta vs tors. theta energy: -93.271
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -1083.391011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.391011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.423434 (E_RNA)
where:
Base-Base interactions energy: -718.604
where: short stacking energy: -312.698
Base-Backbone interact. energy: 5.756
local terms energy: -372.576081
where:
bonds (distance) C4'-P energy: -68.822
bonds (distance) P-C4' energy: -79.513
flat angles C4'-P-C4' energy: -93.808
flat angles P-C4'-P energy: -42.735
tors. eta vs tors. theta energy: -87.698
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: 10, replica: 9
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -1067.464067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.464067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.284953 (E_RNA)
where:
Base-Base interactions energy: -720.422
where: short stacking energy: -314.769
Base-Backbone interact. energy: -1.601
local terms energy: -347.262172
where:
bonds (distance) C4'-P energy: -60.991
bonds (distance) P-C4' energy: -80.766
flat angles C4'-P-C4' energy: -80.927
flat angles P-C4'-P energy: -55.119
tors. eta vs tors. theta energy: -69.459
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: 1, replica: 10
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -1757.271923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1757.271923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1759.076689 (E_RNA)
where:
Base-Base interactions energy: -1207.402
where: short stacking energy: -519.616
Base-Backbone interact. energy: -1.476
local terms energy: -550.198645
where:
bonds (distance) C4'-P energy: -94.398
bonds (distance) P-C4' energy: -100.397
flat angles C4'-P-C4' energy: -114.915
flat angles P-C4'-P energy: -86.292
tors. eta vs tors. theta energy: -154.196
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: 2, replica: 3
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -1692.236605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1692.236605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1693.909924 (E_RNA)
where:
Base-Base interactions energy: -1145.607
where: short stacking energy: -498.847
Base-Backbone interact. energy: -1.415
local terms energy: -546.887850
where:
bonds (distance) C4'-P energy: -103.023
bonds (distance) P-C4' energy: -101.731
flat angles C4'-P-C4' energy: -105.582
flat angles P-C4'-P energy: -77.419
tors. eta vs tors. theta energy: -159.134
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: 3, replica: 1
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -1594.029674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1594.029674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1594.995649 (E_RNA)
where:
Base-Base interactions energy: -1097.003
where: short stacking energy: -453.959
Base-Backbone interact. energy: -1.288
local terms energy: -496.703834
where:
bonds (distance) C4'-P energy: -87.419
bonds (distance) P-C4' energy: -88.318
flat angles C4'-P-C4' energy: -107.218
flat angles P-C4'-P energy: -71.195
tors. eta vs tors. theta energy: -142.554
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: 7
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -1551.037981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.037981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1552.085171 (E_RNA)
where:
Base-Base interactions energy: -1042.889
where: short stacking energy: -451.688
Base-Backbone interact. energy: -0.903
local terms energy: -508.293118
where:
bonds (distance) C4'-P energy: -91.234
bonds (distance) P-C4' energy: -94.220
flat angles C4'-P-C4' energy: -104.407
flat angles P-C4'-P energy: -71.130
tors. eta vs tors. theta energy: -147.301
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: 5, replica: 2
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -1392.989745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1392.989745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1394.184571 (E_RNA)
where:
Base-Base interactions energy: -930.017
where: short stacking energy: -390.838
Base-Backbone interact. energy: -1.449
local terms energy: -462.719112
where:
bonds (distance) C4'-P energy: -92.180
bonds (distance) P-C4' energy: -87.429
flat angles C4'-P-C4' energy: -110.831
flat angles P-C4'-P energy: -55.986
tors. eta vs tors. theta energy: -116.292
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: 4
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -1276.738816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.738816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.914101 (E_RNA)
where:
Base-Base interactions energy: -848.787
where: short stacking energy: -377.490
Base-Backbone interact. energy: -1.644
local terms energy: -427.482787
where:
bonds (distance) C4'-P energy: -74.449
bonds (distance) P-C4' energy: -86.210
flat angles C4'-P-C4' energy: -85.033
flat angles P-C4'-P energy: -66.277
tors. eta vs tors. theta energy: -115.513
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: 7, replica: 6
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -1217.694761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.694761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.871473 (E_RNA)
where:
Base-Base interactions energy: -811.565
where: short stacking energy: -340.951
Base-Backbone interact. energy: -0.041
local terms energy: -407.265536
where:
bonds (distance) C4'-P energy: -86.609
bonds (distance) P-C4' energy: -85.407
flat angles C4'-P-C4' energy: -85.888
flat angles P-C4'-P energy: -61.370
tors. eta vs tors. theta energy: -87.991
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: 8, replica: 8
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -1109.960444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.960444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.716008 (E_RNA)
where:
Base-Base interactions energy: -737.926
where: short stacking energy: -324.238
Base-Backbone interact. energy: -1.651
local terms energy: -371.139149
where:
bonds (distance) C4'-P energy: -71.555
bonds (distance) P-C4' energy: -79.891
flat angles C4'-P-C4' energy: -102.018
flat angles P-C4'-P energy: -42.436
tors. eta vs tors. theta energy: -75.240
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: 9, replica: 9
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -1084.092014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.092014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.143484 (E_RNA)
where:
Base-Base interactions energy: -711.791
where: short stacking energy: -300.000
Base-Backbone interact. energy: 1.335
local terms energy: -374.688378
where:
bonds (distance) C4'-P energy: -80.783
bonds (distance) P-C4' energy: -82.480
flat angles C4'-P-C4' energy: -76.754
flat angles P-C4'-P energy: -55.574
tors. eta vs tors. theta energy: -79.097
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: 10, replica: 5
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -1034.480847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.480847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.150006 (E_RNA)
where:
Base-Base interactions energy: -698.980
where: short stacking energy: -283.054
Base-Backbone interact. energy: 4.146
local terms energy: -341.316282
where:
bonds (distance) C4'-P energy: -64.826
bonds (distance) P-C4' energy: -71.337
flat angles C4'-P-C4' energy: -77.620
flat angles P-C4'-P energy: -55.025
tors. eta vs tors. theta energy: -72.507
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: 10
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -1764.562907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1764.562907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1765.318894 (E_RNA)
where:
Base-Base interactions energy: -1217.919
where: short stacking energy: -526.654
Base-Backbone interact. energy: -2.790
local terms energy: -544.609175
where:
bonds (distance) C4'-P energy: -80.323
bonds (distance) P-C4' energy: -108.506
flat angles C4'-P-C4' energy: -118.095
flat angles P-C4'-P energy: -71.391
tors. eta vs tors. theta energy: -166.294
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: 3
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -1680.863844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1680.863844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1682.305004 (E_RNA)
where:
Base-Base interactions energy: -1132.246
where: short stacking energy: -513.366
Base-Backbone interact. energy: 0.500
local terms energy: -550.559044
where:
bonds (distance) C4'-P energy: -90.772
bonds (distance) P-C4' energy: -102.656
flat angles C4'-P-C4' energy: -111.628
flat angles P-C4'-P energy: -79.863
tors. eta vs tors. theta energy: -165.639
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: 3, replica: 1
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -1617.885646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1617.885646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.077177 (E_RNA)
where:
Base-Base interactions energy: -1113.525
where: short stacking energy: -469.209
Base-Backbone interact. energy: 2.486
local terms energy: -508.037939
where:
bonds (distance) C4'-P energy: -85.405
bonds (distance) P-C4' energy: -91.771
flat angles C4'-P-C4' energy: -108.991
flat angles P-C4'-P energy: -70.721
tors. eta vs tors. theta energy: -151.151
Dist. restrs. and SS energy: 1.192 (S_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: 475
Temperature: 1.050000
Total energy: -1551.493775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1551.493775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1553.371285 (E_RNA)
where:
Base-Base interactions energy: -1048.800
where: short stacking energy: -454.596
Base-Backbone interact. energy: -0.297
local terms energy: -504.274292
where:
bonds (distance) C4'-P energy: -93.181
bonds (distance) P-C4' energy: -91.683
flat angles C4'-P-C4' energy: -92.213
flat angles P-C4'-P energy: -73.332
tors. eta vs tors. theta energy: -153.866
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: 5, replica: 2
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -1361.616629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.616629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.152162 (E_RNA)
where:
Base-Base interactions energy: -926.285
where: short stacking energy: -396.449
Base-Backbone interact. energy: -0.355
local terms energy: -436.512285
where:
bonds (distance) C4'-P energy: -69.989
bonds (distance) P-C4' energy: -83.099
flat angles C4'-P-C4' energy: -102.115
flat angles P-C4'-P energy: -62.892
tors. eta vs tors. theta energy: -118.418
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: 6, replica: 4
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -1262.667529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.667529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.851931 (E_RNA)
where:
Base-Base interactions energy: -845.729
where: short stacking energy: -342.444
Base-Backbone interact. energy: 3.498
local terms energy: -421.620688
where:
bonds (distance) C4'-P energy: -86.397
bonds (distance) P-C4' energy: -93.452
flat angles C4'-P-C4' energy: -93.361
flat angles P-C4'-P energy: -60.993
tors. eta vs tors. theta energy: -87.418
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: 6
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -1231.148294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.148294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.341623 (E_RNA)
where:
Base-Base interactions energy: -812.327
where: short stacking energy: -344.856
Base-Backbone interact. energy: 0.539
local terms energy: -420.553553
where:
bonds (distance) C4'-P energy: -85.774
bonds (distance) P-C4' energy: -91.940
flat angles C4'-P-C4' energy: -95.269
flat angles P-C4'-P energy: -64.124
tors. eta vs tors. theta energy: -83.446
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: 8, replica: 8
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -1142.104302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.104302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.050147 (E_RNA)
where:
Base-Base interactions energy: -750.652
where: short stacking energy: -345.842
Base-Backbone interact. energy: 1.601
local terms energy: -394.999044
where:
bonds (distance) C4'-P energy: -79.774
bonds (distance) P-C4' energy: -74.331
flat angles C4'-P-C4' energy: -81.323
flat angles P-C4'-P energy: -66.130
tors. eta vs tors. theta energy: -93.441
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: 9, replica: 9
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -1086.883889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.883889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.571884 (E_RNA)
where:
Base-Base interactions energy: -736.889
where: short stacking energy: -315.507
Base-Backbone interact. energy: 4.969
local terms energy: -356.651902
where:
bonds (distance) C4'-P energy: -58.511
bonds (distance) P-C4' energy: -77.486
flat angles C4'-P-C4' energy: -98.918
flat angles P-C4'-P energy: -40.045
tors. eta vs tors. theta energy: -81.692
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: 10, replica: 5
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -1028.523248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.523248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.844218 (E_RNA)
where:
Base-Base interactions energy: -660.959
where: short stacking energy: -282.014
Base-Backbone interact. energy: 0.730
local terms energy: -370.615273
where:
bonds (distance) C4'-P energy: -83.828
bonds (distance) P-C4' energy: -87.478
flat angles C4'-P-C4' energy: -87.954
flat angles P-C4'-P energy: -40.393
tors. eta vs tors. theta energy: -70.962
Dist. restrs. and SS energy: 2.321 (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: 10
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -1782.194734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1782.194734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1783.181360 (E_RNA)
where:
Base-Base interactions energy: -1237.004
where: short stacking energy: -512.771
Base-Backbone interact. energy: 0.626
local terms energy: -546.803563
where:
bonds (distance) C4'-P energy: -106.203
bonds (distance) P-C4' energy: -89.110
flat angles C4'-P-C4' energy: -119.914
flat angles P-C4'-P energy: -77.059
tors. eta vs tors. theta energy: -154.517
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: 3
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -1711.443715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.443715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1711.957789 (E_RNA)
where:
Base-Base interactions energy: -1162.720
where: short stacking energy: -516.864
Base-Backbone interact. energy: -2.437
local terms energy: -546.800149
where:
bonds (distance) C4'-P energy: -98.542
bonds (distance) P-C4' energy: -88.308
flat angles C4'-P-C4' energy: -122.781
flat angles P-C4'-P energy: -75.242
tors. eta vs tors. theta energy: -161.927
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: 7
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -1618.677274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.677274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.478280 (E_RNA)
where:
Base-Base interactions energy: -1096.653
where: short stacking energy: -478.674
Base-Backbone interact. energy: -1.653
local terms energy: -521.172907
where:
bonds (distance) C4'-P energy: -101.045
bonds (distance) P-C4' energy: -90.008
flat angles C4'-P-C4' energy: -98.059
flat angles P-C4'-P energy: -81.810
tors. eta vs tors. theta energy: -150.251
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: 1
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -1559.012831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.012831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1560.750546 (E_RNA)
where:
Base-Base interactions energy: -1080.172
where: short stacking energy: -455.558
Base-Backbone interact. energy: -1.646
local terms energy: -478.932549
where:
bonds (distance) C4'-P energy: -88.547
bonds (distance) P-C4' energy: -87.956
flat angles C4'-P-C4' energy: -96.908
flat angles P-C4'-P energy: -71.345
tors. eta vs tors. theta energy: -134.177
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: 5, replica: 2
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -1367.443971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.443971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.502162 (E_RNA)
where:
Base-Base interactions energy: -913.037
where: short stacking energy: -403.919
Base-Backbone interact. energy: 0.318
local terms energy: -456.783266
where:
bonds (distance) C4'-P energy: -82.796
bonds (distance) P-C4' energy: -94.837
flat angles C4'-P-C4' energy: -101.310
flat angles P-C4'-P energy: -62.155
tors. eta vs tors. theta energy: -115.685
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -1257.395200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.395200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.495333 (E_RNA)
where:
Base-Base interactions energy: -837.941
where: short stacking energy: -365.250
Base-Backbone interact. energy: 1.587
local terms energy: -422.141123
where:
bonds (distance) C4'-P energy: -67.580
bonds (distance) P-C4' energy: -100.797
flat angles C4'-P-C4' energy: -95.893
flat angles P-C4'-P energy: -63.201
tors. eta vs tors. theta energy: -94.670
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: 7, replica: 6
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -1182.577353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.577353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.486708 (E_RNA)
where:
Base-Base interactions energy: -780.671
where: short stacking energy: -325.017
Base-Backbone interact. energy: -2.015
local terms energy: -400.800363
where:
bonds (distance) C4'-P energy: -81.022
bonds (distance) P-C4' energy: -73.057
flat angles C4'-P-C4' energy: -96.986
flat angles P-C4'-P energy: -56.822
tors. eta vs tors. theta energy: -92.914
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: 8
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -1143.446219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.446219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.699772 (E_RNA)
where:
Base-Base interactions energy: -761.016
where: short stacking energy: -341.053
Base-Backbone interact. energy: 1.610
local terms energy: -385.294199
where:
bonds (distance) C4'-P energy: -72.610
bonds (distance) P-C4' energy: -88.687
flat angles C4'-P-C4' energy: -88.553
flat angles P-C4'-P energy: -44.385
tors. eta vs tors. theta energy: -91.059
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: 9, replica: 9
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -1125.811386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.811386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.416309 (E_RNA)
where:
Base-Base interactions energy: -742.629
where: short stacking energy: -307.306
Base-Backbone interact. energy: -0.082
local terms energy: -384.705447
where:
bonds (distance) C4'-P energy: -79.059
bonds (distance) P-C4' energy: -87.373
flat angles C4'-P-C4' energy: -96.093
flat angles P-C4'-P energy: -37.794
tors. eta vs tors. theta energy: -84.388
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: 10, replica: 5
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -1026.077811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.077811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.309557 (E_RNA)
where:
Base-Base interactions energy: -682.522
where: short stacking energy: -281.835
Base-Backbone interact. energy: 0.378
local terms energy: -347.166141
where:
bonds (distance) C4'-P energy: -68.002
bonds (distance) P-C4' energy: -76.186
flat angles C4'-P-C4' energy: -86.752
flat angles P-C4'-P energy: -49.861
tors. eta vs tors. theta energy: -66.364
Dist. restrs. and SS energy: 3.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -1773.619712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1773.619712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1773.896022 (E_RNA)
where:
Base-Base interactions energy: -1233.130
where: short stacking energy: -513.487
Base-Backbone interact. energy: -2.306
local terms energy: -538.459463
where:
bonds (distance) C4'-P energy: -97.537
bonds (distance) P-C4' energy: -102.873
flat angles C4'-P-C4' energy: -104.940
flat angles P-C4'-P energy: -72.243
tors. eta vs tors. theta energy: -160.866
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -1679.876144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.876144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1681.044025 (E_RNA)
where:
Base-Base interactions energy: -1142.278
where: short stacking energy: -505.549
Base-Backbone interact. energy: -0.801
local terms energy: -537.965247
where:
bonds (distance) C4'-P energy: -93.251
bonds (distance) P-C4' energy: -97.907
flat angles C4'-P-C4' energy: -103.652
flat angles P-C4'-P energy: -77.420
tors. eta vs tors. theta energy: -165.736
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: 3, replica: 7
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -1589.364351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1589.364351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1589.990562 (E_RNA)
where:
Base-Base interactions energy: -1090.489
where: short stacking energy: -487.871
Base-Backbone interact. energy: -0.159
local terms energy: -499.342640
where:
bonds (distance) C4'-P energy: -85.976
bonds (distance) P-C4' energy: -86.846
flat angles C4'-P-C4' energy: -100.767
flat angles P-C4'-P energy: -74.477
tors. eta vs tors. theta energy: -151.276
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -1577.034220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1577.034220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1578.206626 (E_RNA)
where:
Base-Base interactions energy: -1091.207
where: short stacking energy: -463.713
Base-Backbone interact. energy: -3.414
local terms energy: -483.585558
where:
bonds (distance) C4'-P energy: -86.267
bonds (distance) P-C4' energy: -96.209
flat angles C4'-P-C4' energy: -102.387
flat angles P-C4'-P energy: -57.630
tors. eta vs tors. theta energy: -141.092
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: 5, replica: 2
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -1370.101454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.101454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.025149 (E_RNA)
where:
Base-Base interactions energy: -898.380
where: short stacking energy: -386.418
Base-Backbone interact. energy: -0.951
local terms energy: -471.693410
where:
bonds (distance) C4'-P energy: -81.042
bonds (distance) P-C4' energy: -97.461
flat angles C4'-P-C4' energy: -101.657
flat angles P-C4'-P energy: -73.525
tors. eta vs tors. theta energy: -118.009
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -1245.809122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.809122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.680595 (E_RNA)
where:
Base-Base interactions energy: -834.562
where: short stacking energy: -360.108
Base-Backbone interact. energy: -2.580
local terms energy: -409.538355
where:
bonds (distance) C4'-P energy: -89.299
bonds (distance) P-C4' energy: -80.526
flat angles C4'-P-C4' energy: -89.921
flat angles P-C4'-P energy: -59.248
tors. eta vs tors. theta energy: -90.544
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: 477
Temperature: 1.200000
Total energy: -1206.790496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.790496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.774092 (E_RNA)
where:
Base-Base interactions energy: -806.820
where: short stacking energy: -346.831
Base-Backbone interact. energy: 0.223
local terms energy: -401.177466
where:
bonds (distance) C4'-P energy: -80.361
bonds (distance) P-C4' energy: -80.186
flat angles C4'-P-C4' energy: -81.001
flat angles P-C4'-P energy: -59.159
tors. eta vs tors. theta energy: -100.470
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -1116.783103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.783103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.816122 (E_RNA)
where:
Base-Base interactions energy: -735.967
where: short stacking energy: -327.786
Base-Backbone interact. energy: -1.049
local terms energy: -381.800280
where:
bonds (distance) C4'-P energy: -79.542
bonds (distance) P-C4' energy: -88.048
flat angles C4'-P-C4' energy: -75.122
flat angles P-C4'-P energy: -59.170
tors. eta vs tors. theta energy: -79.919
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: 9, replica: 8
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -1079.454269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.454269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.588828 (E_RNA)
where:
Base-Base interactions energy: -713.413
where: short stacking energy: -313.780
Base-Backbone interact. energy: -1.436
local terms energy: -366.739609
where:
bonds (distance) C4'-P energy: -80.558
bonds (distance) P-C4' energy: -70.787
flat angles C4'-P-C4' energy: -86.066
flat angles P-C4'-P energy: -47.209
tors. eta vs tors. theta energy: -82.120
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: 10, replica: 5
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -1062.166770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.166770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.691593 (E_RNA)
where:
Base-Base interactions energy: -684.429
where: short stacking energy: -273.530
Base-Backbone interact. energy: 0.601
local terms energy: -379.863789
where:
bonds (distance) C4'-P energy: -102.046
bonds (distance) P-C4' energy: -78.774
flat angles C4'-P-C4' energy: -76.945
flat angles P-C4'-P energy: -54.410
tors. eta vs tors. theta energy: -67.690
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -1760.881595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1760.881595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1761.707911 (E_RNA)
where:
Base-Base interactions energy: -1221.449
where: short stacking energy: -511.466
Base-Backbone interact. energy: 0.351
local terms energy: -540.609668
where:
bonds (distance) C4'-P energy: -88.857
bonds (distance) P-C4' energy: -96.265
flat angles C4'-P-C4' energy: -112.817
flat angles P-C4'-P energy: -85.535
tors. eta vs tors. theta energy: -157.135
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: 3
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -1686.330985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1686.330985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.814200 (E_RNA)
where:
Base-Base interactions energy: -1143.270
where: short stacking energy: -504.599
Base-Backbone interact. energy: -2.083
local terms energy: -541.460691
where:
bonds (distance) C4'-P energy: -99.063
bonds (distance) P-C4' energy: -94.561
flat angles C4'-P-C4' energy: -108.132
flat angles P-C4'-P energy: -73.824
tors. eta vs tors. theta energy: -165.881
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -1599.660967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1599.660967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1601.444245 (E_RNA)
where:
Base-Base interactions energy: -1103.059
where: short stacking energy: -484.357
Base-Backbone interact. energy: 2.181
local terms energy: -500.566604
where:
bonds (distance) C4'-P energy: -91.800
bonds (distance) P-C4' energy: -80.949
flat angles C4'-P-C4' energy: -106.190
flat angles P-C4'-P energy: -65.257
tors. eta vs tors. theta energy: -156.371
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: 4, replica: 1
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -1610.974981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1610.974981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1612.159441 (E_RNA)
where:
Base-Base interactions energy: -1099.696
where: short stacking energy: -453.986
Base-Backbone interact. energy: -0.078
local terms energy: -512.385897
where:
bonds (distance) C4'-P energy: -97.866
bonds (distance) P-C4' energy: -94.104
flat angles C4'-P-C4' energy: -105.504
flat angles P-C4'-P energy: -72.030
tors. eta vs tors. theta energy: -142.882
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: 478
Temperature: 1.100000
Total energy: -1311.533951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.533951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.896510 (E_RNA)
where:
Base-Base interactions energy: -883.933
where: short stacking energy: -394.559
Base-Backbone interact. energy: -0.758
local terms energy: -429.205197
where:
bonds (distance) C4'-P energy: -73.241
bonds (distance) P-C4' energy: -90.995
flat angles C4'-P-C4' energy: -88.695
flat angles P-C4'-P energy: -63.719
tors. eta vs tors. theta energy: -112.555
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -1266.754323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.754323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.722640 (E_RNA)
where:
Base-Base interactions energy: -824.841
where: short stacking energy: -337.227
Base-Backbone interact. energy: 2.367
local terms energy: -446.248531
where:
bonds (distance) C4'-P energy: -81.056
bonds (distance) P-C4' energy: -101.629
flat angles C4'-P-C4' energy: -101.494
flat angles P-C4'-P energy: -65.307
tors. eta vs tors. theta energy: -96.762
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: 7, replica: 6
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -1196.317436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.317436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.068631 (E_RNA)
where:
Base-Base interactions energy: -799.274
where: short stacking energy: -327.790
Base-Backbone interact. energy: 3.643
local terms energy: -402.438498
where:
bonds (distance) C4'-P energy: -69.201
bonds (distance) P-C4' energy: -87.502
flat angles C4'-P-C4' energy: -92.458
flat angles P-C4'-P energy: -66.496
tors. eta vs tors. theta energy: -86.782
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -1144.516768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.516768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.548587 (E_RNA)
where:
Base-Base interactions energy: -758.118
where: short stacking energy: -317.884
Base-Backbone interact. energy: -0.688
local terms energy: -387.742501
where:
bonds (distance) C4'-P energy: -72.520
bonds (distance) P-C4' energy: -80.796
flat angles C4'-P-C4' energy: -85.070
flat angles P-C4'-P energy: -75.676
tors. eta vs tors. theta energy: -73.680
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: 9, replica: 8
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -1092.573001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.573001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.739237 (E_RNA)
where:
Base-Base interactions energy: -718.273
where: short stacking energy: -306.178
Base-Backbone interact. energy: 0.161
local terms energy: -375.627640
where:
bonds (distance) C4'-P energy: -77.177
bonds (distance) P-C4' energy: -63.316
flat angles C4'-P-C4' energy: -91.832
flat angles P-C4'-P energy: -54.760
tors. eta vs tors. theta energy: -88.542
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: 10, replica: 5
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -1057.764632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.764632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.459729 (E_RNA)
where:
Base-Base interactions energy: -722.545
where: short stacking energy: -317.072
Base-Backbone interact. energy: 2.927
local terms energy: -339.841019
where:
bonds (distance) C4'-P energy: -51.162
bonds (distance) P-C4' energy: -65.325
flat angles C4'-P-C4' energy: -90.646
flat angles P-C4'-P energy: -58.496
tors. eta vs tors. theta energy: -74.212
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: 1, replica: 10
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -1762.850507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1762.850507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1764.488052 (E_RNA)
where:
Base-Base interactions energy: -1220.804
where: short stacking energy: -513.664
Base-Backbone interact. energy: -1.757
local terms energy: -541.927008
where:
bonds (distance) C4'-P energy: -110.189
bonds (distance) P-C4' energy: -88.999
flat angles C4'-P-C4' energy: -107.221
flat angles P-C4'-P energy: -80.586
tors. eta vs tors. theta energy: -154.932
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: 2, replica: 3
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -1690.309708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1690.309708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1691.290222 (E_RNA)
where:
Base-Base interactions energy: -1154.954
where: short stacking energy: -509.827
Base-Backbone interact. energy: -1.332
local terms energy: -535.004233
where:
bonds (distance) C4'-P energy: -100.512
bonds (distance) P-C4' energy: -90.156
flat angles C4'-P-C4' energy: -101.622
flat angles P-C4'-P energy: -79.862
tors. eta vs tors. theta energy: -162.852
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -1618.364383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1618.364383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1618.862225 (E_RNA)
where:
Base-Base interactions energy: -1109.031
where: short stacking energy: -472.876
Base-Backbone interact. energy: 0.931
local terms energy: -510.761308
where:
bonds (distance) C4'-P energy: -88.060
bonds (distance) P-C4' energy: -97.106
flat angles C4'-P-C4' energy: -105.595
flat angles P-C4'-P energy: -74.747
tors. eta vs tors. theta energy: -145.253
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: 4, replica: 1
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -1571.156671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1571.156671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1573.123512 (E_RNA)
where:
Base-Base interactions energy: -1062.408
where: short stacking energy: -460.402
Base-Backbone interact. energy: -0.861
local terms energy: -509.854298
where:
bonds (distance) C4'-P energy: -88.194
bonds (distance) P-C4' energy: -95.147
flat angles C4'-P-C4' energy: -109.718
flat angles P-C4'-P energy: -74.762
tors. eta vs tors. theta energy: -142.033
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: 5, replica: 4
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -1323.047664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.047664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.601085 (E_RNA)
where:
Base-Base interactions energy: -872.576
where: short stacking energy: -380.552
Base-Backbone interact. energy: -0.799
local terms energy: -451.226245
where:
bonds (distance) C4'-P energy: -82.000
bonds (distance) P-C4' energy: -95.335
flat angles C4'-P-C4' energy: -96.069
flat angles P-C4'-P energy: -73.492
tors. eta vs tors. theta energy: -104.331
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: 2
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -1247.862527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.862527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.045657 (E_RNA)
where:
Base-Base interactions energy: -823.476
where: short stacking energy: -337.334
Base-Backbone interact. energy: -0.644
local terms energy: -424.925389
where:
bonds (distance) C4'-P energy: -83.743
bonds (distance) P-C4' energy: -82.200
flat angles C4'-P-C4' energy: -100.062
flat angles P-C4'-P energy: -62.807
tors. eta vs tors. theta energy: -96.114
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: 7, replica: 6
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -1249.969568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.969568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.928569 (E_RNA)
where:
Base-Base interactions energy: -822.669
where: short stacking energy: -348.685
Base-Backbone interact. energy: -0.170
local terms energy: -428.089829
where:
bonds (distance) C4'-P energy: -83.241
bonds (distance) P-C4' energy: -84.382
flat angles C4'-P-C4' energy: -97.735
flat angles P-C4'-P energy: -59.218
tors. eta vs tors. theta energy: -103.513
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -1156.675171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.675171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.482217 (E_RNA)
where:
Base-Base interactions energy: -736.921
where: short stacking energy: -330.779
Base-Backbone interact. energy: -1.557
local terms energy: -419.004112
where:
bonds (distance) C4'-P energy: -76.699
bonds (distance) P-C4' energy: -88.659
flat angles C4'-P-C4' energy: -89.828
flat angles P-C4'-P energy: -68.540
tors. eta vs tors. theta energy: -95.279
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: 9, replica: 8
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -1094.539547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.539547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.442233 (E_RNA)
where:
Base-Base interactions energy: -723.758
where: short stacking energy: -311.370
Base-Backbone interact. energy: -1.817
local terms energy: -369.866341
where:
bonds (distance) C4'-P energy: -70.617
bonds (distance) P-C4' energy: -70.504
flat angles C4'-P-C4' energy: -86.052
flat angles P-C4'-P energy: -64.783
tors. eta vs tors. theta energy: -77.911
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: 10, replica: 5
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -1074.342531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.342531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.153289 (E_RNA)
where:
Base-Base interactions energy: -687.434
where: short stacking energy: -278.074
Base-Backbone interact. energy: -3.045
local terms energy: -386.673598
where:
bonds (distance) C4'-P energy: -75.654
bonds (distance) P-C4' energy: -91.451
flat angles C4'-P-C4' energy: -84.675
flat angles P-C4'-P energy: -59.096
tors. eta vs tors. theta energy: -75.798
Dist. restrs. and SS energy: 2.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -1778.014133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1778.014133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1779.136757 (E_RNA)
where:
Base-Base interactions energy: -1224.404
where: short stacking energy: -524.649
Base-Backbone interact. energy: -1.460
local terms energy: -553.273032
where:
bonds (distance) C4'-P energy: -95.160
bonds (distance) P-C4' energy: -91.918
flat angles C4'-P-C4' energy: -114.312
flat angles P-C4'-P energy: -84.032
tors. eta vs tors. theta energy: -167.852
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: 3
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -1681.611810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1681.611810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.078357 (E_RNA)
where:
Base-Base interactions energy: -1157.613
where: short stacking energy: -507.563
Base-Backbone interact. energy: -0.152
local terms energy: -525.313210
where:
bonds (distance) C4'-P energy: -92.592
bonds (distance) P-C4' energy: -87.331
flat angles C4'-P-C4' energy: -115.667
flat angles P-C4'-P energy: -75.219
tors. eta vs tors. theta energy: -154.504
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: 3, replica: 1
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -1628.239484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1628.239484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1630.214647 (E_RNA)
where:
Base-Base interactions energy: -1120.621
where: short stacking energy: -470.598
Base-Backbone interact. energy: -2.579
local terms energy: -507.014983
where:
bonds (distance) C4'-P energy: -103.011
bonds (distance) P-C4' energy: -90.669
flat angles C4'-P-C4' energy: -96.160
flat angles P-C4'-P energy: -71.869
tors. eta vs tors. theta energy: -145.305
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: 4, replica: 7
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -1575.510092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1575.510092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1576.614740 (E_RNA)
where:
Base-Base interactions energy: -1064.744
where: short stacking energy: -453.783
Base-Backbone interact. energy: -2.008
local terms energy: -509.862822
where:
bonds (distance) C4'-P energy: -83.345
bonds (distance) P-C4' energy: -103.663
flat angles C4'-P-C4' energy: -102.388
flat angles P-C4'-P energy: -74.467
tors. eta vs tors. theta energy: -146.000
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: 480
Temperature: 1.100000
Total energy: -1328.080032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.080032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.012826 (E_RNA)
where:
Base-Base interactions energy: -897.796
where: short stacking energy: -378.831
Base-Backbone interact. energy: -2.257
local terms energy: -428.959863
where:
bonds (distance) C4'-P energy: -91.916
bonds (distance) P-C4' energy: -88.748
flat angles C4'-P-C4' energy: -91.174
flat angles P-C4'-P energy: -50.842
tors. eta vs tors. theta energy: -106.280
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: 2
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -1279.662591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.662591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.882736 (E_RNA)
where:
Base-Base interactions energy: -857.728
where: short stacking energy: -382.484
Base-Backbone interact. energy: 2.752
local terms energy: -426.906838
where:
bonds (distance) C4'-P energy: -84.993
bonds (distance) P-C4' energy: -73.363
flat angles C4'-P-C4' energy: -97.544
flat angles P-C4'-P energy: -55.702
tors. eta vs tors. theta energy: -115.305
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: 6
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -1253.089177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.089177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.805447 (E_RNA)
where:
Base-Base interactions energy: -836.797
where: short stacking energy: -358.585
Base-Backbone interact. energy: 1.455
local terms energy: -419.463231
where:
bonds (distance) C4'-P energy: -74.530
bonds (distance) P-C4' energy: -93.941
flat angles C4'-P-C4' energy: -99.574
flat angles P-C4'-P energy: -58.374
tors. eta vs tors. theta energy: -93.044
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -1127.712832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.712832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.792804 (E_RNA)
where:
Base-Base interactions energy: -741.560
where: short stacking energy: -323.674
Base-Backbone interact. energy: 1.175
local terms energy: -389.407528
where:
bonds (distance) C4'-P energy: -67.682
bonds (distance) P-C4' energy: -83.646
flat angles C4'-P-C4' energy: -95.065
flat angles P-C4'-P energy: -56.358
tors. eta vs tors. theta energy: -86.657
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: 9, replica: 5
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -1112.132968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.132968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.421628 (E_RNA)
where:
Base-Base interactions energy: -706.151
where: short stacking energy: -307.625
Base-Backbone interact. energy: 0.762
local terms energy: -409.033502
where:
bonds (distance) C4'-P energy: -85.195
bonds (distance) P-C4' energy: -89.117
flat angles C4'-P-C4' energy: -93.169
flat angles P-C4'-P energy: -63.563
tors. eta vs tors. theta energy: -77.990
Dist. restrs. and SS energy: 2.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -1064.209700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.209700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.138630 (E_RNA)
where:
Base-Base interactions energy: -683.284
where: short stacking energy: -293.238
Base-Backbone interact. energy: -2.939
local terms energy: -378.916420
where:
bonds (distance) C4'-P energy: -90.127
bonds (distance) P-C4' energy: -87.939
flat angles C4'-P-C4' energy: -73.467
flat angles P-C4'-P energy: -55.948
tors. eta vs tors. theta energy: -71.436
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: 1, replica: 10
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -1776.247907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1776.247907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1776.899184 (E_RNA)
where:
Base-Base interactions energy: -1224.396
where: short stacking energy: -489.540
Base-Backbone interact. energy: -1.091
local terms energy: -551.412409
where:
bonds (distance) C4'-P energy: -103.219
bonds (distance) P-C4' energy: -94.494
flat angles C4'-P-C4' energy: -119.847
flat angles P-C4'-P energy: -80.562
tors. eta vs tors. theta energy: -153.291
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: 3
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -1679.158126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1679.158126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1679.945480 (E_RNA)
where:
Base-Base interactions energy: -1149.631
where: short stacking energy: -491.401
Base-Backbone interact. energy: -0.755
local terms energy: -529.559963
where:
bonds (distance) C4'-P energy: -102.101
bonds (distance) P-C4' energy: -87.597
flat angles C4'-P-C4' energy: -120.249
flat angles P-C4'-P energy: -65.470
tors. eta vs tors. theta energy: -154.143
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -1647.586992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.586992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.778420 (E_RNA)
where:
Base-Base interactions energy: -1141.471
where: short stacking energy: -467.985
Base-Backbone interact. energy: 0.728
local terms energy: -508.034707
where:
bonds (distance) C4'-P energy: -89.457
bonds (distance) P-C4' energy: -91.502
flat angles C4'-P-C4' energy: -101.859
flat angles P-C4'-P energy: -79.777
tors. eta vs tors. theta energy: -145.440
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: 4, replica: 7
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -1553.606790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1553.606790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1554.280246 (E_RNA)
where:
Base-Base interactions energy: -1076.680
where: short stacking energy: -458.526
Base-Backbone interact. energy: -1.667
local terms energy: -475.933383
where:
bonds (distance) C4'-P energy: -82.680
bonds (distance) P-C4' energy: -87.615
flat angles C4'-P-C4' energy: -99.555
flat angles P-C4'-P energy: -64.424
tors. eta vs tors. theta energy: -141.660
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: 5, replica: 4
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -1317.024960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.024960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.698939 (E_RNA)
where:
Base-Base interactions energy: -865.521
where: short stacking energy: -377.846
Base-Backbone interact. energy: 4.445
local terms energy: -457.622763
where:
bonds (distance) C4'-P energy: -90.114
bonds (distance) P-C4' energy: -90.577
flat angles C4'-P-C4' energy: -91.796
flat angles P-C4'-P energy: -70.244
tors. eta vs tors. theta energy: -114.891
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -1284.443578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.443578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.486247 (E_RNA)
where:
Base-Base interactions energy: -863.953
where: short stacking energy: -395.041
Base-Backbone interact. energy: 2.300
local terms energy: -423.833307
where:
bonds (distance) C4'-P energy: -76.516
bonds (distance) P-C4' energy: -82.802
flat angles C4'-P-C4' energy: -99.452
flat angles P-C4'-P energy: -63.688
tors. eta vs tors. theta energy: -101.376
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: 6
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -1210.359828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.359828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.680706 (E_RNA)
where:
Base-Base interactions energy: -789.073
where: short stacking energy: -340.032
Base-Backbone interact. energy: -0.812
local terms energy: -420.796174
where:
bonds (distance) C4'-P energy: -74.132
bonds (distance) P-C4' energy: -102.004
flat angles C4'-P-C4' energy: -90.560
flat angles P-C4'-P energy: -58.211
tors. eta vs tors. theta energy: -95.889
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: 5
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -1123.099242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.099242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.516287 (E_RNA)
where:
Base-Base interactions energy: -732.356
where: short stacking energy: -317.161
Base-Backbone interact. energy: 1.641
local terms energy: -393.801699
where:
bonds (distance) C4'-P energy: -69.726
bonds (distance) P-C4' energy: -86.934
flat angles C4'-P-C4' energy: -87.932
flat angles P-C4'-P energy: -66.362
tors. eta vs tors. theta energy: -82.848
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: 9
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -1131.815958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.815958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.638842 (E_RNA)
where:
Base-Base interactions energy: -730.465
where: short stacking energy: -307.719
Base-Backbone interact. energy: -0.794
local terms energy: -401.379245
where:
bonds (distance) C4'-P energy: -76.071
bonds (distance) P-C4' energy: -96.250
flat angles C4'-P-C4' energy: -85.736
flat angles P-C4'-P energy: -55.349
tors. eta vs tors. theta energy: -87.973
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: 10, replica: 8
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -1058.440853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.440853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.301670 (E_RNA)
where:
Base-Base interactions energy: -710.027
where: short stacking energy: -305.741
Base-Backbone interact. energy: 0.794
local terms energy: -351.067878
where:
bonds (distance) C4'-P energy: -74.796
bonds (distance) P-C4' energy: -61.966
flat angles C4'-P-C4' energy: -88.374
flat angles P-C4'-P energy: -53.197
tors. eta vs tors. theta energy: -72.734
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: 1, replica: 10
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -1756.305106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1756.305106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1756.792181 (E_RNA)
where:
Base-Base interactions energy: -1226.215
where: short stacking energy: -509.596
Base-Backbone interact. energy: 2.616
local terms energy: -533.193348
where:
bonds (distance) C4'-P energy: -93.113
bonds (distance) P-C4' energy: -90.959
flat angles C4'-P-C4' energy: -106.163
flat angles P-C4'-P energy: -86.759
tors. eta vs tors. theta energy: -156.200
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: 3
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -1667.835881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1667.835881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1669.207865 (E_RNA)
where:
Base-Base interactions energy: -1145.490
where: short stacking energy: -475.927
Base-Backbone interact. energy: -1.141
local terms energy: -522.576746
where:
bonds (distance) C4'-P energy: -93.607
bonds (distance) P-C4' energy: -84.439
flat angles C4'-P-C4' energy: -106.380
flat angles P-C4'-P energy: -78.932
tors. eta vs tors. theta energy: -159.219
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: 3, replica: 1
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -1625.852521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1625.852521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1627.060044 (E_RNA)
where:
Base-Base interactions energy: -1097.174
where: short stacking energy: -466.836
Base-Backbone interact. energy: -1.936
local terms energy: -527.950493
where:
bonds (distance) C4'-P energy: -91.092
bonds (distance) P-C4' energy: -96.789
flat angles C4'-P-C4' energy: -116.495
flat angles P-C4'-P energy: -78.209
tors. eta vs tors. theta energy: -145.366
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: 7
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -1542.971441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1542.971441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1544.056402 (E_RNA)
where:
Base-Base interactions energy: -1043.094
where: short stacking energy: -465.186
Base-Backbone interact. energy: -1.645
local terms energy: -499.317137
where:
bonds (distance) C4'-P energy: -87.655
bonds (distance) P-C4' energy: -94.071
flat angles C4'-P-C4' energy: -102.207
flat angles P-C4'-P energy: -71.001
tors. eta vs tors. theta energy: -144.383
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: 5, replica: 4
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -1322.844792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.844792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.130911 (E_RNA)
where:
Base-Base interactions energy: -882.845
where: short stacking energy: -364.994
Base-Backbone interact. energy: -2.633
local terms energy: -438.652371
where:
bonds (distance) C4'-P energy: -91.676
bonds (distance) P-C4' energy: -81.364
flat angles C4'-P-C4' energy: -94.618
flat angles P-C4'-P energy: -69.472
tors. eta vs tors. theta energy: -101.522
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -1244.437942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.437942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.849853 (E_RNA)
where:
Base-Base interactions energy: -819.655
where: short stacking energy: -364.019
Base-Backbone interact. energy: 0.250
local terms energy: -426.445377
where:
bonds (distance) C4'-P energy: -85.648
bonds (distance) P-C4' energy: -82.052
flat angles C4'-P-C4' energy: -100.982
flat angles P-C4'-P energy: -62.144
tors. eta vs tors. theta energy: -95.619
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: 5
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -1184.716318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.716318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.830615 (E_RNA)
where:
Base-Base interactions energy: -786.770
where: short stacking energy: -348.925
Base-Backbone interact. energy: -0.749
local terms energy: -398.311831
where:
bonds (distance) C4'-P energy: -76.314
bonds (distance) P-C4' energy: -83.953
flat angles C4'-P-C4' energy: -78.441
flat angles P-C4'-P energy: -60.669
tors. eta vs tors. theta energy: -98.935
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: 8, replica: 6
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -1186.991760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.991760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.254147 (E_RNA)
where:
Base-Base interactions energy: -783.589
where: short stacking energy: -330.614
Base-Backbone interact. energy: -0.922
local terms energy: -404.743557
where:
bonds (distance) C4'-P energy: -91.781
bonds (distance) P-C4' energy: -88.847
flat angles C4'-P-C4' energy: -86.817
flat angles P-C4'-P energy: -51.278
tors. eta vs tors. theta energy: -86.021
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: 9
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -1114.038297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.038297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.181312 (E_RNA)
where:
Base-Base interactions energy: -723.449
where: short stacking energy: -311.203
Base-Backbone interact. energy: -2.661
local terms energy: -393.070627
where:
bonds (distance) C4'-P energy: -85.867
bonds (distance) P-C4' energy: -69.220
flat angles C4'-P-C4' energy: -95.008
flat angles P-C4'-P energy: -53.577
tors. eta vs tors. theta energy: -89.398
Dist. restrs. and SS energy: 5.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -1049.859767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.859767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.384649 (E_RNA)
where:
Base-Base interactions energy: -672.425
where: short stacking energy: -293.527
Base-Backbone interact. energy: -0.114
local terms energy: -378.846156
where:
bonds (distance) C4'-P energy: -82.976
bonds (distance) P-C4' energy: -72.194
flat angles C4'-P-C4' energy: -83.674
flat angles P-C4'-P energy: -65.962
tors. eta vs tors. theta energy: -74.040
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -1774.044966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1774.044966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1774.688165 (E_RNA)
where:
Base-Base interactions energy: -1229.035
where: short stacking energy: -546.000
Base-Backbone interact. energy: -0.149
local terms energy: -545.504634
where:
bonds (distance) C4'-P energy: -93.293
bonds (distance) P-C4' energy: -100.756
flat angles C4'-P-C4' energy: -114.667
flat angles P-C4'-P energy: -69.414
tors. eta vs tors. theta energy: -167.374
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: 3
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -1663.766530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1663.766530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.282324 (E_RNA)
where:
Base-Base interactions energy: -1130.694
where: short stacking energy: -513.297
Base-Backbone interact. energy: -1.224
local terms energy: -532.364423
where:
bonds (distance) C4'-P energy: -88.665
bonds (distance) P-C4' energy: -88.685
flat angles C4'-P-C4' energy: -113.588
flat angles P-C4'-P energy: -81.466
tors. eta vs tors. theta energy: -159.960
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -1620.790815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1620.790815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1622.523812 (E_RNA)
where:
Base-Base interactions energy: -1138.146
where: short stacking energy: -472.675
Base-Backbone interact. energy: -0.943
local terms energy: -483.435209
where:
bonds (distance) C4'-P energy: -85.807
bonds (distance) P-C4' energy: -85.224
flat angles C4'-P-C4' energy: -103.334
flat angles P-C4'-P energy: -70.844
tors. eta vs tors. theta energy: -138.227
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: 4, replica: 7
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -1565.701407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1565.701407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1567.068436 (E_RNA)
where:
Base-Base interactions energy: -1083.508
where: short stacking energy: -452.247
Base-Backbone interact. energy: -2.028
local terms energy: -481.532258
where:
bonds (distance) C4'-P energy: -81.580
bonds (distance) P-C4' energy: -84.383
flat angles C4'-P-C4' energy: -101.354
flat angles P-C4'-P energy: -76.442
tors. eta vs tors. theta energy: -137.773
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: 5, replica: 4
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -1332.968954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.968954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.260424 (E_RNA)
where:
Base-Base interactions energy: -880.345
where: short stacking energy: -393.542
Base-Backbone interact. energy: -1.164
local terms energy: -452.751676
where:
bonds (distance) C4'-P energy: -78.215
bonds (distance) P-C4' energy: -103.806
flat angles C4'-P-C4' energy: -101.819
flat angles P-C4'-P energy: -57.071
tors. eta vs tors. theta energy: -111.840
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -1282.617086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.617086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.733524 (E_RNA)
where:
Base-Base interactions energy: -841.400
where: short stacking energy: -384.594
Base-Backbone interact. energy: 2.760
local terms energy: -445.093091
where:
bonds (distance) C4'-P energy: -80.812
bonds (distance) P-C4' energy: -93.066
flat angles C4'-P-C4' energy: -93.550
flat angles P-C4'-P energy: -65.684
tors. eta vs tors. theta energy: -111.980
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: 7, replica: 5
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -1204.183121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.183121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.216827 (E_RNA)
where:
Base-Base interactions energy: -797.272
where: short stacking energy: -346.982
Base-Backbone interact. energy: -1.338
local terms energy: -406.606852
where:
bonds (distance) C4'-P energy: -92.109
bonds (distance) P-C4' energy: -88.513
flat angles C4'-P-C4' energy: -88.489
flat angles P-C4'-P energy: -47.158
tors. eta vs tors. theta energy: -90.338
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: 8, replica: 6
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -1182.774648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.774648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.155376 (E_RNA)
where:
Base-Base interactions energy: -795.287
where: short stacking energy: -337.773
Base-Backbone interact. energy: 0.046
local terms energy: -388.914724
where:
bonds (distance) C4'-P energy: -60.930
bonds (distance) P-C4' energy: -91.814
flat angles C4'-P-C4' energy: -92.870
flat angles P-C4'-P energy: -52.024
tors. eta vs tors. theta energy: -91.277
Dist. restrs. and SS energy: 1.381 (S_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: 483
Temperature: 1.300000
Total energy: -1143.993763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.993763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.278895 (E_RNA)
where:
Base-Base interactions energy: -732.230
where: short stacking energy: -320.245
Base-Backbone interact. energy: -1.128
local terms energy: -411.920957
where:
bonds (distance) C4'-P energy: -83.140
bonds (distance) P-C4' energy: -87.237
flat angles C4'-P-C4' energy: -96.824
flat angles P-C4'-P energy: -67.962
tors. eta vs tors. theta energy: -76.757
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: 8
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -1052.685624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.685624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.323784 (E_RNA)
where:
Base-Base interactions energy: -680.565
where: short stacking energy: -308.717
Base-Backbone interact. energy: -3.446
local terms energy: -371.312441
where:
bonds (distance) C4'-P energy: -64.509
bonds (distance) P-C4' energy: -83.087
flat angles C4'-P-C4' energy: -84.898
flat angles P-C4'-P energy: -57.988
tors. eta vs tors. theta energy: -80.831
Dist. restrs. and SS energy: 2.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -1780.598709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1780.598709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1781.541423 (E_RNA)
where:
Base-Base interactions energy: -1243.073
where: short stacking energy: -501.670
Base-Backbone interact. energy: -2.398
local terms energy: -536.071222
where:
bonds (distance) C4'-P energy: -93.399
bonds (distance) P-C4' energy: -97.237
flat angles C4'-P-C4' energy: -116.879
flat angles P-C4'-P energy: -66.664
tors. eta vs tors. theta energy: -161.892
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: 2, replica: 3
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -1661.086252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1661.086252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1661.955241 (E_RNA)
where:
Base-Base interactions energy: -1116.155
where: short stacking energy: -509.580
Base-Backbone interact. energy: -1.837
local terms energy: -543.963393
where:
bonds (distance) C4'-P energy: -100.645
bonds (distance) P-C4' energy: -98.115
flat angles C4'-P-C4' energy: -108.152
flat angles P-C4'-P energy: -76.982
tors. eta vs tors. theta energy: -160.069
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: 3, replica: 1
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -1642.267220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1642.267220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1642.981197 (E_RNA)
where:
Base-Base interactions energy: -1134.990
where: short stacking energy: -475.384
Base-Backbone interact. energy: -1.275
local terms energy: -506.716480
where:
bonds (distance) C4'-P energy: -92.568
bonds (distance) P-C4' energy: -83.729
flat angles C4'-P-C4' energy: -105.619
flat angles P-C4'-P energy: -74.424
tors. eta vs tors. theta energy: -150.376
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: 4, replica: 7
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -1559.273670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1559.273670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1560.600082 (E_RNA)
where:
Base-Base interactions energy: -1063.616
where: short stacking energy: -451.617
Base-Backbone interact. energy: -0.561
local terms energy: -496.423278
where:
bonds (distance) C4'-P energy: -85.624
bonds (distance) P-C4' energy: -96.014
flat angles C4'-P-C4' energy: -100.654
flat angles P-C4'-P energy: -74.768
tors. eta vs tors. theta energy: -139.363
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: 5, replica: 4
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -1298.843528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.843528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.043595 (E_RNA)
where:
Base-Base interactions energy: -862.576
where: short stacking energy: -368.988
Base-Backbone interact. energy: -3.656
local terms energy: -433.812004
where:
bonds (distance) C4'-P energy: -83.165
bonds (distance) P-C4' energy: -82.065
flat angles C4'-P-C4' energy: -102.889
flat angles P-C4'-P energy: -51.121
tors. eta vs tors. theta energy: -114.573
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: 6, replica: 2
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -1241.080091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.080091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.313202 (E_RNA)
where:
Base-Base interactions energy: -809.620
where: short stacking energy: -339.718
Base-Backbone interact. energy: -0.628
local terms energy: -432.064659
where:
bonds (distance) C4'-P energy: -92.677
bonds (distance) P-C4' energy: -99.995
flat angles C4'-P-C4' energy: -86.981
flat angles P-C4'-P energy: -57.213
tors. eta vs tors. theta energy: -95.198
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: 7, replica: 6
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -1216.112105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.112105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.093645 (E_RNA)
where:
Base-Base interactions energy: -809.323
where: short stacking energy: -344.614
Base-Backbone interact. energy: -1.609
local terms energy: -406.161152
where:
bonds (distance) C4'-P energy: -79.498
bonds (distance) P-C4' energy: -77.649
flat angles C4'-P-C4' energy: -98.314
flat angles P-C4'-P energy: -57.649
tors. eta vs tors. theta energy: -93.052
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -1170.331286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.331286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.685086 (E_RNA)
where:
Base-Base interactions energy: -768.685
where: short stacking energy: -330.349
Base-Backbone interact. energy: -2.142
local terms energy: -400.857636
where:
bonds (distance) C4'-P energy: -83.763
bonds (distance) P-C4' energy: -82.412
flat angles C4'-P-C4' energy: -84.814
flat angles P-C4'-P energy: -65.431
tors. eta vs tors. theta energy: -84.437
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: 9, replica: 8
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -1059.137761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.137761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.818618 (E_RNA)
where:
Base-Base interactions energy: -707.977
where: short stacking energy: -277.426
Base-Backbone interact. energy: 1.454
local terms energy: -353.294791
where:
bonds (distance) C4'-P energy: -85.562
bonds (distance) P-C4' energy: -80.657
flat angles C4'-P-C4' energy: -87.610
flat angles P-C4'-P energy: -34.400
tors. eta vs tors. theta energy: -65.066
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -1079.262705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.262705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.627085 (E_RNA)
where:
Base-Base interactions energy: -720.609
where: short stacking energy: -322.851
Base-Backbone interact. energy: 1.405
local terms energy: -361.422373
where:
bonds (distance) C4'-P energy: -91.783
bonds (distance) P-C4' energy: -67.703
flat angles C4'-P-C4' energy: -77.435
flat angles P-C4'-P energy: -44.697
tors. eta vs tors. theta energy: -79.804
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: 1, replica: 10
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -1774.206079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1774.206079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1775.228763 (E_RNA)
where:
Base-Base interactions energy: -1244.037
where: short stacking energy: -531.316
Base-Backbone interact. energy: -2.466
local terms energy: -528.725460
where:
bonds (distance) C4'-P energy: -87.383
bonds (distance) P-C4' energy: -92.343
flat angles C4'-P-C4' energy: -110.980
flat angles P-C4'-P energy: -78.684
tors. eta vs tors. theta energy: -159.336
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: 1
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -1664.037427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1664.037427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1664.381238 (E_RNA)
where:
Base-Base interactions energy: -1143.894
where: short stacking energy: -486.660
Base-Backbone interact. energy: -0.258
local terms energy: -520.229216
where:
bonds (distance) C4'-P energy: -81.417
bonds (distance) P-C4' energy: -102.684
flat angles C4'-P-C4' energy: -113.589
flat angles P-C4'-P energy: -69.007
tors. eta vs tors. theta energy: -153.532
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: 3, replica: 3
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -1630.383843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1630.383843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1631.596019 (E_RNA)
where:
Base-Base interactions energy: -1091.959
where: short stacking energy: -457.891
Base-Backbone interact. energy: -2.989
local terms energy: -536.647747
where:
bonds (distance) C4'-P energy: -101.315
bonds (distance) P-C4' energy: -98.960
flat angles C4'-P-C4' energy: -111.256
flat angles P-C4'-P energy: -79.153
tors. eta vs tors. theta energy: -145.962
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: 4, replica: 7
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -1566.995940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1566.995940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1568.581511 (E_RNA)
where:
Base-Base interactions energy: -1070.108
where: short stacking energy: -460.667
Base-Backbone interact. energy: -1.969
local terms energy: -496.504486
where:
bonds (distance) C4'-P energy: -94.829
bonds (distance) P-C4' energy: -76.653
flat angles C4'-P-C4' energy: -106.294
flat angles P-C4'-P energy: -70.278
tors. eta vs tors. theta energy: -148.450
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: 5, replica: 4
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -1327.479020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.479020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.666242 (E_RNA)
where:
Base-Base interactions energy: -889.731
where: short stacking energy: -372.115
Base-Backbone interact. energy: 0.129
local terms energy: -440.063550
where:
bonds (distance) C4'-P energy: -79.717
bonds (distance) P-C4' energy: -85.340
flat angles C4'-P-C4' energy: -96.750
flat angles P-C4'-P energy: -63.301
tors. eta vs tors. theta energy: -114.955
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -1236.530294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.530294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.964761 (E_RNA)
where:
Base-Base interactions energy: -814.294
where: short stacking energy: -350.391
Base-Backbone interact. energy: -1.829
local terms energy: -422.841939
where:
bonds (distance) C4'-P energy: -83.818
bonds (distance) P-C4' energy: -97.434
flat angles C4'-P-C4' energy: -99.915
flat angles P-C4'-P energy: -46.095
tors. eta vs tors. theta energy: -95.581
Dist. restrs. and SS energy: 2.434 (S_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: 485
Temperature: 1.200000
Total energy: -1219.863675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.863675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.796590 (E_RNA)
where:
Base-Base interactions energy: -797.132
where: short stacking energy: -330.461
Base-Backbone interact. energy: -0.537
local terms energy: -423.128332
where:
bonds (distance) C4'-P energy: -80.311
bonds (distance) P-C4' energy: -94.868
flat angles C4'-P-C4' energy: -90.749
flat angles P-C4'-P energy: -62.267
tors. eta vs tors. theta energy: -94.933
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: 8, replica: 5
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -1172.067503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.067503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.556781 (E_RNA)
where:
Base-Base interactions energy: -782.140
where: short stacking energy: -333.076
Base-Backbone interact. energy: -1.746
local terms energy: -389.671243
where:
bonds (distance) C4'-P energy: -72.965
bonds (distance) P-C4' energy: -80.957
flat angles C4'-P-C4' energy: -90.310
flat angles P-C4'-P energy: -54.686
tors. eta vs tors. theta energy: -90.752
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: 9, replica: 8
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -1087.119500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.119500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.348191 (E_RNA)
where:
Base-Base interactions energy: -706.429
where: short stacking energy: -300.726
Base-Backbone interact. energy: -0.435
local terms energy: -381.484412
where:
bonds (distance) C4'-P energy: -74.809
bonds (distance) P-C4' energy: -99.212
flat angles C4'-P-C4' energy: -73.837
flat angles P-C4'-P energy: -55.765
tors. eta vs tors. theta energy: -77.862
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: 10, replica: 9
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -1058.992694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.992694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.205387 (E_RNA)
where:
Base-Base interactions energy: -695.869
where: short stacking energy: -284.539
Base-Backbone interact. energy: -1.721
local terms energy: -362.615074
where:
bonds (distance) C4'-P energy: -71.620
bonds (distance) P-C4' energy: -61.452
flat angles C4'-P-C4' energy: -90.196
flat angles P-C4'-P energy: -54.791
tors. eta vs tors. theta energy: -84.556
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: 1, replica: 10
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -1784.890946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1784.890946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1785.472871 (E_RNA)
where:
Base-Base interactions energy: -1258.604
where: short stacking energy: -512.752
Base-Backbone interact. energy: 0.366
local terms energy: -527.234760
where:
bonds (distance) C4'-P energy: -86.518
bonds (distance) P-C4' energy: -103.756
flat angles C4'-P-C4' energy: -108.980
flat angles P-C4'-P energy: -68.509
tors. eta vs tors. theta energy: -159.471
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: 1
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -1682.661969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1682.661969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1683.112203 (E_RNA)
where:
Base-Base interactions energy: -1144.128
where: short stacking energy: -497.737
Base-Backbone interact. energy: -0.480
local terms energy: -538.504577
where:
bonds (distance) C4'-P energy: -93.654
bonds (distance) P-C4' energy: -101.347
flat angles C4'-P-C4' energy: -110.048
flat angles P-C4'-P energy: -75.132
tors. eta vs tors. theta energy: -158.324
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: 3, replica: 3
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -1634.726258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1634.726258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1635.309290 (E_RNA)
where:
Base-Base interactions energy: -1115.151
where: short stacking energy: -470.832
Base-Backbone interact. energy: -0.528
local terms energy: -519.630597
where:
bonds (distance) C4'-P energy: -100.368
bonds (distance) P-C4' energy: -99.969
flat angles C4'-P-C4' energy: -115.097
flat angles P-C4'-P energy: -60.453
tors. eta vs tors. theta energy: -143.743
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: 7
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -1597.962788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1597.962788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1599.545042 (E_RNA)
where:
Base-Base interactions energy: -1079.012
where: short stacking energy: -476.004
Base-Backbone interact. energy: -0.922
local terms energy: -519.610804
where:
bonds (distance) C4'-P energy: -102.955
bonds (distance) P-C4' energy: -91.413
flat angles C4'-P-C4' energy: -105.498
flat angles P-C4'-P energy: -60.518
tors. eta vs tors. theta energy: -159.228
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: 5, replica: 4
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -1345.616495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.616495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.774803 (E_RNA)
where:
Base-Base interactions energy: -898.532
where: short stacking energy: -394.036
Base-Backbone interact. energy: -2.012
local terms energy: -447.230191
where:
bonds (distance) C4'-P energy: -79.907
bonds (distance) P-C4' energy: -82.043
flat angles C4'-P-C4' energy: -98.899
flat angles P-C4'-P energy: -72.469
tors. eta vs tors. theta energy: -113.912
Dist. restrs. and SS energy: 2.158 (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: 2
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -1270.364763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.364763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.078692 (E_RNA)
where:
Base-Base interactions energy: -837.475
where: short stacking energy: -363.892
Base-Backbone interact. energy: -1.569
local terms energy: -432.035167
where:
bonds (distance) C4'-P energy: -80.038
bonds (distance) P-C4' energy: -84.017
flat angles C4'-P-C4' energy: -91.170
flat angles P-C4'-P energy: -68.984
tors. eta vs tors. theta energy: -107.825
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -1239.199994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.199994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.646170 (E_RNA)
where:
Base-Base interactions energy: -840.808
where: short stacking energy: -341.492
Base-Backbone interact. energy: 0.010
local terms energy: -399.847474
where:
bonds (distance) C4'-P energy: -75.431
bonds (distance) P-C4' energy: -82.886
flat angles C4'-P-C4' energy: -85.795
flat angles P-C4'-P energy: -59.975
tors. eta vs tors. theta energy: -95.760
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: 8, replica: 5
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -1096.032696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.032696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.762977 (E_RNA)
where:
Base-Base interactions energy: -728.208
where: short stacking energy: -310.243
Base-Backbone interact. energy: 1.666
local terms energy: -371.220658
where:
bonds (distance) C4'-P energy: -77.745
bonds (distance) P-C4' energy: -89.890
flat angles C4'-P-C4' energy: -85.116
flat angles P-C4'-P energy: -45.112
tors. eta vs tors. theta energy: -73.356
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: 9
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -1090.806038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.806038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.696489 (E_RNA)
where:
Base-Base interactions energy: -731.299
where: short stacking energy: -334.928
Base-Backbone interact. energy: 0.920
local terms energy: -361.317672
where:
bonds (distance) C4'-P energy: -79.818
bonds (distance) P-C4' energy: -65.560
flat angles C4'-P-C4' energy: -68.580
flat angles P-C4'-P energy: -59.783
tors. eta vs tors. theta energy: -87.577
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: 10, replica: 8
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -1042.108256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.108256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.454938 (E_RNA)
where:
Base-Base interactions energy: -686.948
where: short stacking energy: -281.444
Base-Backbone interact. energy: 2.984
local terms energy: -360.490636
where:
bonds (distance) C4'-P energy: -83.803
bonds (distance) P-C4' energy: -68.017
flat angles C4'-P-C4' energy: -94.024
flat angles P-C4'-P energy: -45.720
tors. eta vs tors. theta energy: -68.927
Dist. restrs. and SS energy: 2.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -1776.753364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1776.753364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1777.941324 (E_RNA)
where:
Base-Base interactions energy: -1236.974
where: short stacking energy: -500.312
Base-Backbone interact. energy: -2.040
local terms energy: -538.927894
where:
bonds (distance) C4'-P energy: -92.256
bonds (distance) P-C4' energy: -97.020
flat angles C4'-P-C4' energy: -115.129
flat angles P-C4'-P energy: -74.768
tors. eta vs tors. theta energy: -159.755
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: 2, replica: 1
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -1685.817065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1685.817065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1686.921504 (E_RNA)
where:
Base-Base interactions energy: -1154.743
where: short stacking energy: -507.592
Base-Backbone interact. energy: -1.757
local terms energy: -530.421499
where:
bonds (distance) C4'-P energy: -89.920
bonds (distance) P-C4' energy: -92.226
flat angles C4'-P-C4' energy: -112.882
flat angles P-C4'-P energy: -80.702
tors. eta vs tors. theta energy: -154.692
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: 3
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -1589.456854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1589.456854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1590.367779 (E_RNA)
where:
Base-Base interactions energy: -1079.840
where: short stacking energy: -471.354
Base-Backbone interact. energy: -0.648
local terms energy: -509.880366
where:
bonds (distance) C4'-P energy: -82.834
bonds (distance) P-C4' energy: -93.361
flat angles C4'-P-C4' energy: -105.636
flat angles P-C4'-P energy: -75.343
tors. eta vs tors. theta energy: -152.705
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: 7
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -1593.866207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1593.866207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1595.067824 (E_RNA)
where:
Base-Base interactions energy: -1061.994
where: short stacking energy: -457.048
Base-Backbone interact. energy: -3.315
local terms energy: -529.758439
where:
bonds (distance) C4'-P energy: -93.817
bonds (distance) P-C4' energy: -103.326
flat angles C4'-P-C4' energy: -106.596
flat angles P-C4'-P energy: -70.407
tors. eta vs tors. theta energy: -155.613
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: 5, replica: 4
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -1362.892744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.892744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.414008 (E_RNA)
where:
Base-Base interactions energy: -922.806
where: short stacking energy: -409.787
Base-Backbone interact. energy: -2.987
local terms energy: -438.620907
where:
bonds (distance) C4'-P energy: -80.682
bonds (distance) P-C4' energy: -92.448
flat angles C4'-P-C4' energy: -89.479
flat angles P-C4'-P energy: -63.058
tors. eta vs tors. theta energy: -112.953
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: 6, replica: 2
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -1260.913733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.913733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.639420 (E_RNA)
where:
Base-Base interactions energy: -827.415
where: short stacking energy: -355.261
Base-Backbone interact. energy: -1.038
local terms energy: -434.186772
where:
bonds (distance) C4'-P energy: -72.471
bonds (distance) P-C4' energy: -88.954
flat angles C4'-P-C4' energy: -106.453
flat angles P-C4'-P energy: -61.836
tors. eta vs tors. theta energy: -104.472
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: 7, replica: 6
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -1226.119467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.119467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.161755 (E_RNA)
where:
Base-Base interactions energy: -803.438
where: short stacking energy: -339.334
Base-Backbone interact. energy: -1.794
local terms energy: -422.930004
where:
bonds (distance) C4'-P energy: -82.305
bonds (distance) P-C4' energy: -98.081
flat angles C4'-P-C4' energy: -97.698
flat angles P-C4'-P energy: -55.291
tors. eta vs tors. theta energy: -89.554
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: 9
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -1115.799753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.799753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.239110 (E_RNA)
where:
Base-Base interactions energy: -732.404
where: short stacking energy: -299.480
Base-Backbone interact. energy: 3.339
local terms energy: -387.174315
where:
bonds (distance) C4'-P energy: -86.005
bonds (distance) P-C4' energy: -73.906
flat angles C4'-P-C4' energy: -95.249
flat angles P-C4'-P energy: -53.449
tors. eta vs tors. theta energy: -78.565
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: 9, replica: 5
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -1070.569986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.569986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.884656 (E_RNA)
where:
Base-Base interactions energy: -697.817
where: short stacking energy: -289.434
Base-Backbone interact. energy: 0.896
local terms energy: -374.963104
where:
bonds (distance) C4'-P energy: -90.281
bonds (distance) P-C4' energy: -86.691
flat angles C4'-P-C4' energy: -88.990
flat angles P-C4'-P energy: -39.433
tors. eta vs tors. theta energy: -69.568
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: 8
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -1086.178001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.178001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.111856 (E_RNA)
where:
Base-Base interactions energy: -701.660
where: short stacking energy: -307.733
Base-Backbone interact. energy: -1.029
local terms energy: -385.422482
where:
bonds (distance) C4'-P energy: -76.011
bonds (distance) P-C4' energy: -63.151
flat angles C4'-P-C4' energy: -89.290
flat angles P-C4'-P energy: -65.966
tors. eta vs tors. theta energy: -91.006
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: 1, replica: 10
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -1766.430044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1766.430044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1768.304638 (E_RNA)
where:
Base-Base interactions energy: -1220.326
where: short stacking energy: -514.840
Base-Backbone interact. energy: -4.419
local terms energy: -543.559031
where:
bonds (distance) C4'-P energy: -93.801
bonds (distance) P-C4' energy: -84.622
flat angles C4'-P-C4' energy: -119.752
flat angles P-C4'-P energy: -77.771
tors. eta vs tors. theta energy: -167.614
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: 2, replica: 1
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -1702.422799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1702.422799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1704.071479 (E_RNA)
where:
Base-Base interactions energy: -1161.974
where: short stacking energy: -496.881
Base-Backbone interact. energy: -0.784
local terms energy: -541.313732
where:
bonds (distance) C4'-P energy: -92.647
bonds (distance) P-C4' energy: -101.403
flat angles C4'-P-C4' energy: -116.241
flat angles P-C4'-P energy: -79.390
tors. eta vs tors. theta energy: -151.634
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: 3, replica: 3
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -1619.349900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1619.349900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1619.879910 (E_RNA)
where:
Base-Base interactions energy: -1104.458
where: short stacking energy: -479.791
Base-Backbone interact. energy: -2.790
local terms energy: -512.631961
where:
bonds (distance) C4'-P energy: -91.104
bonds (distance) P-C4' energy: -82.311
flat angles C4'-P-C4' energy: -118.601
flat angles P-C4'-P energy: -67.057
tors. eta vs tors. theta energy: -153.559
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: 4, replica: 7
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -1582.120420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1582.120420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1583.698520 (E_RNA)
where:
Base-Base interactions energy: -1056.344
where: short stacking energy: -472.077
Base-Backbone interact. energy: -1.101
local terms energy: -526.253326
where:
bonds (distance) C4'-P energy: -92.332
bonds (distance) P-C4' energy: -105.761
flat angles C4'-P-C4' energy: -112.137
flat angles P-C4'-P energy: -74.067
tors. eta vs tors. theta energy: -141.956
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: 5, replica: 4
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -1361.258668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.258668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.180496 (E_RNA)
where:
Base-Base interactions energy: -903.907
where: short stacking energy: -411.664
Base-Backbone interact. energy: -1.739
local terms energy: -456.533582
where:
bonds (distance) C4'-P energy: -85.243
bonds (distance) P-C4' energy: -93.905
flat angles C4'-P-C4' energy: -98.032
flat angles P-C4'-P energy: -67.689
tors. eta vs tors. theta energy: -111.665
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: 488
Temperature: 1.150000
Total energy: -1290.918285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.918285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.757211 (E_RNA)
where:
Base-Base interactions energy: -862.109
where: short stacking energy: -372.371
Base-Backbone interact. energy: -0.477
local terms energy: -429.171490
where:
bonds (distance) C4'-P energy: -88.013
bonds (distance) P-C4' energy: -88.894
flat angles C4'-P-C4' energy: -91.767
flat angles P-C4'-P energy: -56.482
tors. eta vs tors. theta energy: -104.015
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -1232.152824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.152824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.867465 (E_RNA)
where:
Base-Base interactions energy: -816.152
where: short stacking energy: -369.635
Base-Backbone interact. energy: -0.680
local terms energy: -416.036071
where:
bonds (distance) C4'-P energy: -68.237
bonds (distance) P-C4' energy: -79.994
flat angles C4'-P-C4' energy: -100.882
flat angles P-C4'-P energy: -63.733
tors. eta vs tors. theta energy: -103.190
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: 8, replica: 9
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -1130.319509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.319509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.381686 (E_RNA)
where:
Base-Base interactions energy: -731.296
where: short stacking energy: -334.823
Base-Backbone interact. energy: 1.081
local terms energy: -401.166530
where:
bonds (distance) C4'-P energy: -90.262
bonds (distance) P-C4' energy: -74.670
flat angles C4'-P-C4' energy: -90.097
flat angles P-C4'-P energy: -59.930
tors. eta vs tors. theta energy: -86.208
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: 9, replica: 5
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -1134.691312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.691312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.888729 (E_RNA)
where:
Base-Base interactions energy: -740.416
where: short stacking energy: -317.845
Base-Backbone interact. energy: -4.248
local terms energy: -391.224683
where:
bonds (distance) C4'-P energy: -83.162
bonds (distance) P-C4' energy: -70.920
flat angles C4'-P-C4' energy: -91.769
flat angles P-C4'-P energy: -59.090
tors. eta vs tors. theta energy: -86.283
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: 10, replica: 8
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -1030.085119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.085119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.207370 (E_RNA)
where:
Base-Base interactions energy: -652.874
where: short stacking energy: -278.513
Base-Backbone interact. energy: -0.061
local terms energy: -378.272460
where:
bonds (distance) C4'-P energy: -86.331
bonds (distance) P-C4' energy: -63.525
flat angles C4'-P-C4' energy: -89.236
flat angles P-C4'-P energy: -66.250
tors. eta vs tors. theta energy: -72.931
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: 1, replica: 10
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -1775.384269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1775.384269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1776.568372 (E_RNA)
where:
Base-Base interactions energy: -1256.047
where: short stacking energy: -534.711
Base-Backbone interact. energy: -1.617
local terms energy: -518.904100
where:
bonds (distance) C4'-P energy: -80.543
bonds (distance) P-C4' energy: -79.034
flat angles C4'-P-C4' energy: -116.283
flat angles P-C4'-P energy: -76.396
tors. eta vs tors. theta energy: -166.648
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: 2, replica: 1
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -1711.053876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1711.053876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1711.536347 (E_RNA)
where:
Base-Base interactions energy: -1169.903
where: short stacking energy: -491.708
Base-Backbone interact. energy: 0.690
local terms energy: -542.323296
where:
bonds (distance) C4'-P energy: -89.154
bonds (distance) P-C4' energy: -95.085
flat angles C4'-P-C4' energy: -115.919
flat angles P-C4'-P energy: -83.011
tors. eta vs tors. theta energy: -159.154
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: 3, replica: 3
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -1605.882994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1605.882994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1607.539207 (E_RNA)
where:
Base-Base interactions energy: -1106.232
where: short stacking energy: -474.284
Base-Backbone interact. energy: -2.300
local terms energy: -499.006960
where:
bonds (distance) C4'-P energy: -74.586
bonds (distance) P-C4' energy: -93.697
flat angles C4'-P-C4' energy: -108.432
flat angles P-C4'-P energy: -72.234
tors. eta vs tors. theta energy: -150.058
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: 4, replica: 7
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -1557.055161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1557.055161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1558.416552 (E_RNA)
where:
Base-Base interactions energy: -1073.743
where: short stacking energy: -445.489
Base-Backbone interact. energy: 0.717
local terms energy: -485.390712
where:
bonds (distance) C4'-P energy: -85.483
bonds (distance) P-C4' energy: -80.051
flat angles C4'-P-C4' energy: -93.646
flat angles P-C4'-P energy: -76.635
tors. eta vs tors. theta energy: -149.576
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -1360.068739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.068739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.479387 (E_RNA)
where:
Base-Base interactions energy: -926.873
where: short stacking energy: -391.266
Base-Backbone interact. energy: -4.139
local terms energy: -430.467460
where:
bonds (distance) C4'-P energy: -75.051
bonds (distance) P-C4' energy: -91.867
flat angles C4'-P-C4' energy: -89.025
flat angles P-C4'-P energy: -65.601
tors. eta vs tors. theta energy: -108.923
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -1321.142145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.142145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.607110 (E_RNA)
where:
Base-Base interactions energy: -874.845
where: short stacking energy: -375.984
Base-Backbone interact. energy: 0.481
local terms energy: -448.242498
where:
bonds (distance) C4'-P energy: -82.349
bonds (distance) P-C4' energy: -91.472
flat angles C4'-P-C4' energy: -109.560
flat angles P-C4'-P energy: -58.419
tors. eta vs tors. theta energy: -106.443
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: 7, replica: 6
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -1200.356051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.356051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.266471 (E_RNA)
where:
Base-Base interactions energy: -799.128
where: short stacking energy: -323.596
Base-Backbone interact. energy: -3.582
local terms energy: -398.556475
where:
bonds (distance) C4'-P energy: -80.638
bonds (distance) P-C4' energy: -75.265
flat angles C4'-P-C4' energy: -101.049
flat angles P-C4'-P energy: -50.300
tors. eta vs tors. theta energy: -91.305
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -1164.709999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.709999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.812197 (E_RNA)
where:
Base-Base interactions energy: -781.775
where: short stacking energy: -349.732
Base-Backbone interact. energy: -0.602
local terms energy: -383.435087
where:
bonds (distance) C4'-P energy: -68.204
bonds (distance) P-C4' energy: -78.148
flat angles C4'-P-C4' energy: -86.143
flat angles P-C4'-P energy: -55.809
tors. eta vs tors. theta energy: -95.131
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: 9, replica: 9
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -1091.415952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.415952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.041294 (E_RNA)
where:
Base-Base interactions energy: -725.510
where: short stacking energy: -306.346
Base-Backbone interact. energy: 7.412
local terms energy: -375.942808
where:
bonds (distance) C4'-P energy: -77.742
bonds (distance) P-C4' energy: -68.970
flat angles C4'-P-C4' energy: -88.744
flat angles P-C4'-P energy: -59.469
tors. eta vs tors. theta energy: -81.018
Dist. restrs. and SS energy: 2.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -1025.327544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.327544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.791991 (E_RNA)
where:
Base-Base interactions energy: -661.773
where: short stacking energy: -264.180
Base-Backbone interact. energy: -1.188
local terms energy: -364.831133
where:
bonds (distance) C4'-P energy: -76.133
bonds (distance) P-C4' energy: -75.460
flat angles C4'-P-C4' energy: -80.209
flat angles P-C4'-P energy: -53.762
tors. eta vs tors. theta energy: -79.267
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)
out arg RESULTS//1/dddd-2f67f30e_01
DONE
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DONE
==================================
temp. level: 1, replica: 10
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -1794.047929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1794.047929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1794.978595 (E_RNA)
where:
Base-Base interactions energy: -1233.154
where: short stacking energy: -513.586
Base-Backbone interact. energy: 2.583
local terms energy: -564.407140
where:
bonds (distance) C4'-P energy: -113.343
bonds (distance) P-C4' energy: -99.686
flat angles C4'-P-C4' energy: -110.369
flat angles P-C4'-P energy: -84.198
tors. eta vs tors. theta energy: -156.813
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -1717.574136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1717.574136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1718.864753 (E_RNA)
where:
Base-Base interactions energy: -1177.377
where: short stacking energy: -502.902
Base-Backbone interact. energy: -2.265
local terms energy: -539.222806
where:
bonds (distance) C4'-P energy: -97.545
bonds (distance) P-C4' energy: -105.919
flat angles C4'-P-C4' energy: -109.203
flat angles P-C4'-P energy: -65.694
tors. eta vs tors. theta energy: -160.861
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: 3, replica: 3
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -1647.252036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1647.252036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1648.373540 (E_RNA)
where:
Base-Base interactions energy: -1125.030
where: short stacking energy: -496.607
Base-Backbone interact. energy: -0.983
local terms energy: -522.360062
where:
bonds (distance) C4'-P energy: -86.995
bonds (distance) P-C4' energy: -93.335
flat angles C4'-P-C4' energy: -104.378
flat angles P-C4'-P energy: -83.158
tors. eta vs tors. theta energy: -154.494
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: 4, replica: 7
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -1606.767674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1606.767674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1608.374645 (E_RNA)
where:
Base-Base interactions energy: -1096.659
where: short stacking energy: -464.876
Base-Backbone interact. energy: -1.406
local terms energy: -510.310230
where:
bonds (distance) C4'-P energy: -95.909
bonds (distance) P-C4' energy: -85.897
flat angles C4'-P-C4' energy: -103.929
flat angles P-C4'-P energy: -69.677
tors. eta vs tors. theta energy: -154.899
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: 490
Temperature: 1.100000
Total energy: -1348.819071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.819071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.566462 (E_RNA)
where:
Base-Base interactions energy: -907.476
where: short stacking energy: -397.491
Base-Backbone interact. energy: -3.062
local terms energy: -440.028829
where:
bonds (distance) C4'-P energy: -86.526
bonds (distance) P-C4' energy: -81.190
flat angles C4'-P-C4' energy: -96.851
flat angles P-C4'-P energy: -64.328
tors. eta vs tors. theta energy: -111.133
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: 6, replica: 2
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -1335.224505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.224505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.976981 (E_RNA)
where:
Base-Base interactions energy: -914.048
where: short stacking energy: -372.244
Base-Backbone interact. energy: -0.310
local terms energy: -422.619642
where:
bonds (distance) C4'-P energy: -89.043
bonds (distance) P-C4' energy: -76.701
flat angles C4'-P-C4' energy: -84.354
flat angles P-C4'-P energy: -73.962
tors. eta vs tors. theta energy: -98.559
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: 7, replica: 5
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -1161.271983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.271983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.100125 (E_RNA)
where:
Base-Base interactions energy: -778.197
where: short stacking energy: -350.060
Base-Backbone interact. energy: -0.251
local terms energy: -384.651513
where:
bonds (distance) C4'-P energy: -72.226
bonds (distance) P-C4' energy: -86.900
flat angles C4'-P-C4' energy: -89.714
flat angles P-C4'-P energy: -50.433
tors. eta vs tors. theta energy: -85.378
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: 6
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -1156.856747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.856747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.155119 (E_RNA)
where:
Base-Base interactions energy: -779.127
where: short stacking energy: -324.756
Base-Backbone interact. energy: 3.512
local terms energy: -382.540100
where:
bonds (distance) C4'-P energy: -67.980
bonds (distance) P-C4' energy: -82.881
flat angles C4'-P-C4' energy: -96.270
flat angles P-C4'-P energy: -56.260
tors. eta vs tors. theta energy: -79.149
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: 9, replica: 9
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -1097.382761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.382761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.955640 (E_RNA)
where:
Base-Base interactions energy: -696.169
where: short stacking energy: -292.817
Base-Backbone interact. energy: -0.278
local terms energy: -402.509017
where:
bonds (distance) C4'-P energy: -86.358
bonds (distance) P-C4' energy: -92.463
flat angles C4'-P-C4' energy: -80.975
flat angles P-C4'-P energy: -68.098
tors. eta vs tors. theta energy: -74.616
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: 10, replica: 8
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -1035.293665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.293665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.857638 (E_RNA)
where:
Base-Base interactions energy: -680.069
where: short stacking energy: -286.142
Base-Backbone interact. energy: 3.855
local terms energy: -360.644105
where:
bonds (distance) C4'-P energy: -80.548
bonds (distance) P-C4' energy: -74.414
flat angles C4'-P-C4' energy: -90.248
flat angles P-C4'-P energy: -45.112
tors. eta vs tors. theta energy: -70.322
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)