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/PHYHIPL_2-2b3757b7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_2-2b3757b7/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGAC_
curr_seq: _GUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGAC
chainId: B, chainSeq: GUCCUCAGUGUGUAGCCUAGG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((_
chain: 2: _)))))))))))))))))))))_
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/PHYHIPL_2-2b3757b7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_2-2b3757b7/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGAC_
curr_seq: _GUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGAC
chainId: B, chainSeq: GUCCUCAGUGUGUAGCCUAGG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((_
chain: 2: _)))))))))))))))))))))_
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/PHYHIPL_2-2b3757b7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_2-2b3757b7/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGAC_
curr_seq: _GUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGAC
chainId: B, chainSeq: GUCCUCAGUGUGUAGCCUAGG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((_
chain: 2: _)))))))))))))))))))))_
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/PHYHIPL_2-2b3757b7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_2-2b3757b7/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGAC_
curr_seq: _GUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGAC
chainId: B, chainSeq: GUCCUCAGUGUGUAGCCUAGG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((_
chain: 2: _)))))))))))))))))))))_
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/PHYHIPL_2-2b3757b7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_2-2b3757b7/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGAC_
curr_seq: _GUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGAC
chainId: B, chainSeq: GUCCUCAGUGUGUAGCCUAGG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((_
chain: 2: _)))))))))))))))))))))_
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/PHYHIPL_2-2b3757b7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_2-2b3757b7/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGAC_
curr_seq: _GUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGAC
chainId: B, chainSeq: GUCCUCAGUGUGUAGCCUAGG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((_
chain: 2: _)))))))))))))))))))))_
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/PHYHIPL_2-2b3757b7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_2-2b3757b7/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGAC_
curr_seq: _GUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGAC
chainId: B, chainSeq: GUCCUCAGUGUGUAGCCUAGG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((_
chain: 2: _)))))))))))))))))))))_
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/PHYHIPL_2-2b3757b7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_2-2b3757b7/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGAC_
curr_seq: _GUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGAC
chainId: B, chainSeq: GUCCUCAGUGUGUAGCCUAGG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((_
chain: 2: _)))))))))))))))))))))_
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/PHYHIPL_2-2b3757b7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_2-2b3757b7/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGAC_
curr_seq: _GUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGAC
chainId: B, chainSeq: GUCCUCAGUGUGUAGCCUAGG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((_
chain: 2: _)))))))))))))))))))))_
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/PHYHIPL_2-2b3757b7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/PHYHIPL_2-2b3757b7/inputs/seq.fa: 2
curr_seq: _CCUAGGCUACACACUGAGGAC_
curr_seq: _GUCCUCAGUGUGUAGCCUAGG_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCUAGGCUACACACUGAGGAC
chainId: B, chainSeq: GUCCUCAGUGUGUAGCCUAGG
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((((_
chain: 2: _)))))))))))))))))))))_
nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41
nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: 658.904803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 658.904803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.107075 (E_RNA)
where:
Base-Base interactions energy: -0.922
where: short stacking energy: -0.922
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 755.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.086 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 658.904803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 658.904803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.107075 (E_RNA)
where:
Base-Base interactions energy: -0.922
where: short stacking energy: -0.922
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 755.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.086 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 658.904803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 658.904803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.107075 (E_RNA)
where:
Base-Base interactions energy: -0.922
where: short stacking energy: -0.922
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 755.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.086 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 658.904803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 658.904803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.107075 (E_RNA)
where:
Base-Base interactions energy: -0.922
where: short stacking energy: -0.922
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 755.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.086 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 658.904803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 658.904803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.107075 (E_RNA)
where:
Base-Base interactions energy: -0.922
where: short stacking energy: -0.922
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 755.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.086 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 658.904803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 658.904803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.107075 (E_RNA)
where:
Base-Base interactions energy: -0.922
where: short stacking energy: -0.922
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 755.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.086 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 658.904803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 658.904803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.107075 (E_RNA)
where:
Base-Base interactions energy: -0.922
where: short stacking energy: -0.922
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 755.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.086 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 658.904803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 658.904803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.107075 (E_RNA)
where:
Base-Base interactions energy: -0.922
where: short stacking energy: -0.922
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 755.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.086 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 658.904803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 658.904803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.107075 (E_RNA)
where:
Base-Base interactions energy: -0.922
where: short stacking energy: -0.922
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 755.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.086 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 658.904803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 658.904803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -96.107075 (E_RNA)
where:
Base-Base interactions energy: -0.922
where: short stacking energy: -0.922
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 755.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 69.086 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -343.196619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.196619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.390382 (E_RNA)
where:
Base-Base interactions energy: -240.442
where: short stacking energy: -88.156
Base-Backbone interact. energy: -0.583
local terms energy: -113.915056
where:
bonds (distance) C4'-P energy: -29.596
bonds (distance) P-C4' energy: -33.576
flat angles C4'-P-C4' energy: -22.029
flat angles P-C4'-P energy: -8.845
tors. eta vs tors. theta energy: -19.870
Dist. restrs. and SS energy: 11.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -342.051403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.051403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.919732 (E_RNA)
where:
Base-Base interactions energy: -250.465
where: short stacking energy: -88.968
Base-Backbone interact. energy: -0.217
local terms energy: -106.726764
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -27.731
flat angles C4'-P-C4' energy: -23.748
flat angles P-C4'-P energy: -10.103
tors. eta vs tors. theta energy: -21.204
Dist. restrs. and SS energy: 14.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -344.262658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.262658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.233973 (E_RNA)
where:
Base-Base interactions energy: -244.951
where: short stacking energy: -101.088
Base-Backbone interact. energy: -0.566
local terms energy: -116.916209
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -19.469
flat angles C4'-P-C4' energy: -24.644
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -23.253
Dist. restrs. and SS energy: 16.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -308.155495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.155495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.346439 (E_RNA)
where:
Base-Base interactions energy: -230.517
where: short stacking energy: -76.061
Base-Backbone interact. energy: -0.203
local terms energy: -99.315500
where:
bonds (distance) C4'-P energy: -25.309
bonds (distance) P-C4' energy: -22.598
flat angles C4'-P-C4' energy: -23.702
flat angles P-C4'-P energy: -17.087
tors. eta vs tors. theta energy: -10.619
Dist. restrs. and SS energy: 20.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -314.792564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.792564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.581095 (E_RNA)
where:
Base-Base interactions energy: -231.861
where: short stacking energy: -74.084
Base-Backbone interact. energy: -0.435
local terms energy: -99.285514
where:
bonds (distance) C4'-P energy: -26.823
bonds (distance) P-C4' energy: -26.323
flat angles C4'-P-C4' energy: -17.979
flat angles P-C4'-P energy: -11.652
tors. eta vs tors. theta energy: -16.509
Dist. restrs. and SS energy: 16.789 (S_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: -320.222917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.222917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.622407 (E_RNA)
where:
Base-Base interactions energy: -230.880
where: short stacking energy: -81.054
Base-Backbone interact. energy: -1.166
local terms energy: -100.777113
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -23.579
flat angles C4'-P-C4' energy: -23.308
flat angles P-C4'-P energy: -11.675
tors. eta vs tors. theta energy: -17.658
Dist. restrs. and SS energy: 11.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -333.462455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.462455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.345467 (E_RNA)
where:
Base-Base interactions energy: -247.978
where: short stacking energy: -77.564
Base-Backbone interact. energy: -0.062
local terms energy: -102.305620
where:
bonds (distance) C4'-P energy: -16.023
bonds (distance) P-C4' energy: -24.533
flat angles C4'-P-C4' energy: -17.626
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -24.308
Dist. restrs. and SS energy: 16.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -237.759022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.759022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.816633 (E_RNA)
where:
Base-Base interactions energy: -163.361
where: short stacking energy: -72.627
Base-Backbone interact. energy: 1.195
local terms energy: -95.731883
where:
bonds (distance) C4'-P energy: -24.566
bonds (distance) P-C4' energy: -26.677
flat angles C4'-P-C4' energy: -13.252
flat angles P-C4'-P energy: -10.390
tors. eta vs tors. theta energy: -20.847
Dist. restrs. and SS energy: 19.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -253.896756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.896756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.262051 (E_RNA)
where:
Base-Base interactions energy: -172.561
where: short stacking energy: -66.932
Base-Backbone interact. energy: -0.859
local terms energy: -98.841745
where:
bonds (distance) C4'-P energy: -19.581
bonds (distance) P-C4' energy: -31.868
flat angles C4'-P-C4' energy: -14.671
flat angles P-C4'-P energy: -8.406
tors. eta vs tors. theta energy: -24.315
Dist. restrs. and SS energy: 18.365 (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: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -293.935584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.935584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.915349 (E_RNA)
where:
Base-Base interactions energy: -223.319
where: short stacking energy: -82.256
Base-Backbone interact. energy: -0.153
local terms energy: -79.442850
where:
bonds (distance) C4'-P energy: -9.996
bonds (distance) P-C4' energy: -19.459
flat angles C4'-P-C4' energy: -25.648
flat angles P-C4'-P energy: 0.185
tors. eta vs tors. theta energy: -24.525
Dist. restrs. and SS energy: 8.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -403.526123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.526123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.040526 (E_RNA)
where:
Base-Base interactions energy: -301.597
where: short stacking energy: -111.660
Base-Backbone interact. energy: -0.132
local terms energy: -110.311307
where:
bonds (distance) C4'-P energy: -23.268
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -23.763
flat angles P-C4'-P energy: -12.720
tors. eta vs tors. theta energy: -22.125
Dist. restrs. and SS energy: 8.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -414.591396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.591396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.245244 (E_RNA)
where:
Base-Base interactions energy: -304.864
where: short stacking energy: -101.985
Base-Backbone interact. energy: -0.606
local terms energy: -116.378943
where:
bonds (distance) C4'-P energy: -25.926
bonds (distance) P-C4' energy: -22.094
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -15.702
tors. eta vs tors. theta energy: -23.485
Dist. restrs. and SS energy: 4.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.604 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -413.064521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.064521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.210566 (E_RNA)
where:
Base-Base interactions energy: -293.420
where: short stacking energy: -113.058
Base-Backbone interact. energy: -0.627
local terms energy: -129.892960
where:
bonds (distance) C4'-P energy: -29.216
bonds (distance) P-C4' energy: -35.043
flat angles C4'-P-C4' energy: -24.942
flat angles P-C4'-P energy: -9.956
tors. eta vs tors. theta energy: -30.737
Dist. restrs. and SS energy: 10.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -319.163961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.163961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.881843 (E_RNA)
where:
Base-Base interactions energy: -238.962
where: short stacking energy: -78.107
Base-Backbone interact. energy: -0.371
local terms energy: -92.963095
where:
bonds (distance) C4'-P energy: -26.608
bonds (distance) P-C4' energy: -18.762
flat angles C4'-P-C4' energy: -14.646
flat angles P-C4'-P energy: -13.312
tors. eta vs tors. theta energy: -19.636
Dist. restrs. and SS energy: 10.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -351.939522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.939522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.299686 (E_RNA)
where:
Base-Base interactions energy: -250.697
where: short stacking energy: -79.804
Base-Backbone interact. energy: 2.396
local terms energy: -108.998472
where:
bonds (distance) C4'-P energy: -29.778
bonds (distance) P-C4' energy: -29.101
flat angles C4'-P-C4' energy: -27.662
flat angles P-C4'-P energy: -14.374
tors. eta vs tors. theta energy: -8.084
Dist. restrs. and SS energy: 5.360 (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: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -371.769328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.769328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.870579 (E_RNA)
where:
Base-Base interactions energy: -280.852
where: short stacking energy: -102.965
Base-Backbone interact. energy: -0.214
local terms energy: -97.805325
where:
bonds (distance) C4'-P energy: -18.931
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -20.535
flat angles P-C4'-P energy: -4.841
tors. eta vs tors. theta energy: -25.159
Dist. restrs. and SS energy: 7.101 (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: 3
Temperature: 1.200000
Total energy: -367.455214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.455214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.700558 (E_RNA)
where:
Base-Base interactions energy: -258.017
where: short stacking energy: -104.697
Base-Backbone interact. energy: -0.242
local terms energy: -124.441504
where:
bonds (distance) C4'-P energy: -28.677
bonds (distance) P-C4' energy: -26.767
flat angles C4'-P-C4' energy: -28.999
flat angles P-C4'-P energy: -14.004
tors. eta vs tors. theta energy: -25.994
Dist. restrs. and SS energy: 15.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -321.162850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.162850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.736986 (E_RNA)
where:
Base-Base interactions energy: -232.502
where: short stacking energy: -91.221
Base-Backbone interact. energy: -0.554
local terms energy: -104.873519
where:
bonds (distance) C4'-P energy: -26.906
bonds (distance) P-C4' energy: -25.381
flat angles C4'-P-C4' energy: -14.970
flat angles P-C4'-P energy: -14.997
tors. eta vs tors. theta energy: -22.620
Dist. restrs. and SS energy: 15.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -326.803915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.803915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.549803 (E_RNA)
where:
Base-Base interactions energy: -237.428
where: short stacking energy: -91.296
Base-Backbone interact. energy: -0.085
local terms energy: -102.037339
where:
bonds (distance) C4'-P energy: -24.608
bonds (distance) P-C4' energy: -25.305
flat angles C4'-P-C4' energy: -19.036
flat angles P-C4'-P energy: -5.055
tors. eta vs tors. theta energy: -28.032
Dist. restrs. and SS energy: 12.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -424.828763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.828763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.731652 (E_RNA)
where:
Base-Base interactions energy: -337.541
where: short stacking energy: -127.176
Base-Backbone interact. energy: -0.122
local terms energy: -96.069014
where:
bonds (distance) C4'-P energy: -8.855
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -18.655
flat angles P-C4'-P energy: -7.164
tors. eta vs tors. theta energy: -32.535
Dist. restrs. and SS energy: 8.903 (S_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: 4
Temperature: 0.900000
Total energy: -499.190371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.190371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.717208 (E_RNA)
where:
Base-Base interactions energy: -366.648
where: short stacking energy: -132.444
Base-Backbone interact. energy: -0.411
local terms energy: -136.657957
where:
bonds (distance) C4'-P energy: -27.557
bonds (distance) P-C4' energy: -34.289
flat angles C4'-P-C4' energy: -27.404
flat angles P-C4'-P energy: -19.847
tors. eta vs tors. theta energy: -27.561
Dist. restrs. and SS energy: 4.527 (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: 4
Temperature: 0.950000
Total energy: -396.784349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.784349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.837001 (E_RNA)
where:
Base-Base interactions energy: -303.480
where: short stacking energy: -117.173
Base-Backbone interact. energy: -0.414
local terms energy: -100.943398
where:
bonds (distance) C4'-P energy: -20.137
bonds (distance) P-C4' energy: -29.039
flat angles C4'-P-C4' energy: -22.648
flat angles P-C4'-P energy: -7.204
tors. eta vs tors. theta energy: -21.915
Dist. restrs. and SS energy: 8.053 (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: 2
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -442.600693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.600693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.632444 (E_RNA)
where:
Base-Base interactions energy: -327.553
where: short stacking energy: -122.012
Base-Backbone interact. energy: -0.217
local terms energy: -126.872237
where:
bonds (distance) C4'-P energy: -28.354
bonds (distance) P-C4' energy: -32.376
flat angles C4'-P-C4' energy: -27.762
flat angles P-C4'-P energy: -9.960
tors. eta vs tors. theta energy: -28.420
Dist. restrs. and SS energy: 10.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -329.965700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.965700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.052820 (E_RNA)
where:
Base-Base interactions energy: -243.088
where: short stacking energy: -87.304
Base-Backbone interact. energy: -0.384
local terms energy: -112.261524
where:
bonds (distance) C4'-P energy: -25.634
bonds (distance) P-C4' energy: -27.149
flat angles C4'-P-C4' energy: -26.715
flat angles P-C4'-P energy: -18.179
tors. eta vs tors. theta energy: -14.585
Dist. restrs. and SS energy: 24.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -367.641301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.641301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.033230 (E_RNA)
where:
Base-Base interactions energy: -257.290
where: short stacking energy: -105.099
Base-Backbone interact. energy: 0.471
local terms energy: -122.214505
where:
bonds (distance) C4'-P energy: -24.879
bonds (distance) P-C4' energy: -31.418
flat angles C4'-P-C4' energy: -23.747
flat angles P-C4'-P energy: -16.971
tors. eta vs tors. theta energy: -25.199
Dist. restrs. and SS energy: 11.392 (S_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: -328.743675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.743675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.679407 (E_RNA)
where:
Base-Base interactions energy: -258.448
where: short stacking energy: -74.256
Base-Backbone interact. energy: 0.781
local terms energy: -87.012124
where:
bonds (distance) C4'-P energy: -24.646
bonds (distance) P-C4' energy: -24.314
flat angles C4'-P-C4' energy: -16.110
flat angles P-C4'-P energy: -15.448
tors. eta vs tors. theta energy: -6.493
Dist. restrs. and SS energy: 15.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -337.750387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.750387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.009971 (E_RNA)
where:
Base-Base interactions energy: -237.874
where: short stacking energy: -97.375
Base-Backbone interact. energy: -0.751
local terms energy: -117.058408
where:
bonds (distance) C4'-P energy: -24.338
bonds (distance) P-C4' energy: -24.939
flat angles C4'-P-C4' energy: -23.814
flat angles P-C4'-P energy: -19.559
tors. eta vs tors. theta energy: -24.409
Dist. restrs. and SS energy: 17.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -332.637319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.637319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.529347 (E_RNA)
where:
Base-Base interactions energy: -254.434
where: short stacking energy: -95.801
Base-Backbone interact. energy: -1.820
local terms energy: -95.274768
where:
bonds (distance) C4'-P energy: -23.916
bonds (distance) P-C4' energy: -26.175
flat angles C4'-P-C4' energy: -15.300
flat angles P-C4'-P energy: -10.867
tors. eta vs tors. theta energy: -19.017
Dist. restrs. and SS energy: 18.892 (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: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -427.223913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.223913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.178142 (E_RNA)
where:
Base-Base interactions energy: -317.977
where: short stacking energy: -116.138
Base-Backbone interact. energy: -1.201
local terms energy: -116.000528
where:
bonds (distance) C4'-P energy: -22.915
bonds (distance) P-C4' energy: -21.785
flat angles C4'-P-C4' energy: -27.786
flat angles P-C4'-P energy: -9.754
tors. eta vs tors. theta energy: -33.761
Dist. restrs. and SS energy: 7.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -315.573310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.573310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.443387 (E_RNA)
where:
Base-Base interactions energy: -226.879
where: short stacking energy: -83.268
Base-Backbone interact. energy: -0.106
local terms energy: -102.458869
where:
bonds (distance) C4'-P energy: -20.951
bonds (distance) P-C4' energy: -18.756
flat angles C4'-P-C4' energy: -20.787
flat angles P-C4'-P energy: -14.647
tors. eta vs tors. theta energy: -27.318
Dist. restrs. and SS energy: 13.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -498.351948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.351948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.175693 (E_RNA)
where:
Base-Base interactions energy: -366.123
where: short stacking energy: -127.749
Base-Backbone interact. energy: -1.154
local terms energy: -135.898240
where:
bonds (distance) C4'-P energy: -25.935
bonds (distance) P-C4' energy: -30.529
flat angles C4'-P-C4' energy: -31.132
flat angles P-C4'-P energy: -17.910
tors. eta vs tors. theta energy: -30.393
Dist. restrs. and SS energy: 4.824 (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: 2
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -452.070758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.070758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.802934 (E_RNA)
where:
Base-Base interactions energy: -343.501
where: short stacking energy: -129.162
Base-Backbone interact. energy: -2.292
local terms energy: -116.827663
where:
bonds (distance) C4'-P energy: -29.832
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -23.353
flat angles P-C4'-P energy: -10.146
tors. eta vs tors. theta energy: -24.240
Dist. restrs. and SS energy: 9.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -397.813605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.813605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.304589 (E_RNA)
where:
Base-Base interactions energy: -287.877
where: short stacking energy: -104.229
Base-Backbone interact. energy: -0.596
local terms energy: -120.831173
where:
bonds (distance) C4'-P energy: -25.579
bonds (distance) P-C4' energy: -24.639
flat angles C4'-P-C4' energy: -25.988
flat angles P-C4'-P energy: -20.484
tors. eta vs tors. theta energy: -24.141
Dist. restrs. and SS energy: 11.491 (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: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -398.642230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.642230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.595057 (E_RNA)
where:
Base-Base interactions energy: -289.266
where: short stacking energy: -102.981
Base-Backbone interact. energy: -0.384
local terms energy: -114.945294
where:
bonds (distance) C4'-P energy: -20.037
bonds (distance) P-C4' energy: -25.536
flat angles C4'-P-C4' energy: -27.314
flat angles P-C4'-P energy: -14.681
tors. eta vs tors. theta energy: -27.378
Dist. restrs. and SS energy: 5.953 (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: 4
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -362.877727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.877727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.427714 (E_RNA)
where:
Base-Base interactions energy: -264.088
where: short stacking energy: -100.233
Base-Backbone interact. energy: -0.655
local terms energy: -112.802734
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -22.818
flat angles C4'-P-C4' energy: -30.703
flat angles P-C4'-P energy: -13.628
tors. eta vs tors. theta energy: -21.668
Dist. restrs. and SS energy: 14.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -415.404335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.404335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.539350 (E_RNA)
where:
Base-Base interactions energy: -301.887
where: short stacking energy: -115.223
Base-Backbone interact. energy: -0.170
local terms energy: -121.482666
where:
bonds (distance) C4'-P energy: -26.847
bonds (distance) P-C4' energy: -28.436
flat angles C4'-P-C4' energy: -25.383
flat angles P-C4'-P energy: -9.434
tors. eta vs tors. theta energy: -31.383
Dist. restrs. and SS energy: 8.135 (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: 5
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -358.484149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.484149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.391331 (E_RNA)
where:
Base-Base interactions energy: -259.811
where: short stacking energy: -96.617
Base-Backbone interact. energy: -0.617
local terms energy: -111.227713
where:
bonds (distance) C4'-P energy: -22.451
bonds (distance) P-C4' energy: -32.831
flat angles C4'-P-C4' energy: -23.222
flat angles P-C4'-P energy: -15.234
tors. eta vs tors. theta energy: -17.490
Dist. restrs. and SS energy: 12.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -444.280813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.280813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.375887 (E_RNA)
where:
Base-Base interactions energy: -339.647
where: short stacking energy: -127.508
Base-Backbone interact. energy: -0.475
local terms energy: -113.253024
where:
bonds (distance) C4'-P energy: -24.522
bonds (distance) P-C4' energy: -17.635
flat angles C4'-P-C4' energy: -19.697
flat angles P-C4'-P energy: -17.137
tors. eta vs tors. theta energy: -34.262
Dist. restrs. and SS energy: 9.095 (S_DIST_RNA)
chem. 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: -313.209162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.209162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.804808 (E_RNA)
where:
Base-Base interactions energy: -243.006
where: short stacking energy: -93.669
Base-Backbone interact. energy: -0.563
local terms energy: -89.921721
where:
bonds (distance) C4'-P energy: -17.081
bonds (distance) P-C4' energy: -25.416
flat angles C4'-P-C4' energy: -13.556
flat angles P-C4'-P energy: -13.202
tors. eta vs tors. theta energy: -20.668
Dist. restrs. and SS energy: 19.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -345.601504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.601504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.184395 (E_RNA)
where:
Base-Base interactions energy: -249.836
where: short stacking energy: -103.091
Base-Backbone interact. energy: 1.552
local terms energy: -110.901360
where:
bonds (distance) C4'-P energy: -24.914
bonds (distance) P-C4' energy: -23.632
flat angles C4'-P-C4' energy: -25.499
flat angles P-C4'-P energy: -9.830
tors. eta vs tors. theta energy: -27.027
Dist. restrs. and SS energy: 13.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -490.787591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.787591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.316116 (E_RNA)
where:
Base-Base interactions energy: -370.770
where: short stacking energy: -134.674
Base-Backbone interact. energy: -0.713
local terms energy: -124.411363
where:
bonds (distance) C4'-P energy: -17.343
bonds (distance) P-C4' energy: -24.243
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -21.748
tors. eta vs tors. theta energy: -29.779
Dist. restrs. and SS energy: 3.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -465.106373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.106373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.662661 (E_RNA)
where:
Base-Base interactions energy: -361.844
where: short stacking energy: -137.908
Base-Backbone interact. energy: -0.727
local terms energy: -115.121572
where:
bonds (distance) C4'-P energy: -22.180
bonds (distance) P-C4' energy: -31.444
flat angles C4'-P-C4' energy: -21.502
flat angles P-C4'-P energy: -8.436
tors. eta vs tors. theta energy: -31.559
Dist. restrs. and SS energy: 11.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -430.189521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.189521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.003097 (E_RNA)
where:
Base-Base interactions energy: -313.483
where: short stacking energy: -101.640
Base-Backbone interact. energy: -1.049
local terms energy: -122.471090
where:
bonds (distance) C4'-P energy: -30.142
bonds (distance) P-C4' energy: -23.472
flat angles C4'-P-C4' energy: -23.705
flat angles P-C4'-P energy: -21.575
tors. eta vs tors. theta energy: -23.576
Dist. restrs. and SS energy: 6.814 (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: 7
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -406.378232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.378232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.290204 (E_RNA)
where:
Base-Base interactions energy: -291.473
where: short stacking energy: -114.062
Base-Backbone interact. energy: 0.863
local terms energy: -129.680054
where:
bonds (distance) C4'-P energy: -24.880
bonds (distance) P-C4' energy: -26.566
flat angles C4'-P-C4' energy: -27.884
flat angles P-C4'-P energy: -18.404
tors. eta vs tors. theta energy: -31.946
Dist. restrs. and SS energy: 13.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -457.601994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.601994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.050457 (E_RNA)
where:
Base-Base interactions energy: -334.181
where: short stacking energy: -126.931
Base-Backbone interact. energy: 0.239
local terms energy: -130.449081
where:
bonds (distance) C4'-P energy: -28.019
bonds (distance) P-C4' energy: -24.494
flat angles C4'-P-C4' energy: -25.103
flat angles P-C4'-P energy: -19.946
tors. eta vs tors. theta energy: -32.887
Dist. restrs. and SS energy: 6.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -383.021363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.021363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.805356 (E_RNA)
where:
Base-Base interactions energy: -285.222
where: short stacking energy: -104.313
Base-Backbone interact. energy: -0.191
local terms energy: -110.392240
where:
bonds (distance) C4'-P energy: -17.108
bonds (distance) P-C4' energy: -23.528
flat angles C4'-P-C4' energy: -25.566
flat angles P-C4'-P energy: -17.194
tors. eta vs tors. theta energy: -26.997
Dist. restrs. and SS energy: 12.784 (S_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: -455.549967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.549967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.938955 (E_RNA)
where:
Base-Base interactions energy: -326.398
where: short stacking energy: -119.888
Base-Backbone interact. energy: -0.530
local terms energy: -135.010576
where:
bonds (distance) C4'-P energy: -20.878
bonds (distance) P-C4' energy: -26.201
flat angles C4'-P-C4' energy: -33.714
flat angles P-C4'-P energy: -18.305
tors. eta vs tors. theta energy: -35.914
Dist. restrs. and SS energy: 6.389 (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: 5
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -353.494984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.494984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.418895 (E_RNA)
where:
Base-Base interactions energy: -252.784
where: short stacking energy: -98.023
Base-Backbone interact. energy: -0.381
local terms energy: -112.853650
where:
bonds (distance) C4'-P energy: -27.129
bonds (distance) P-C4' energy: -24.154
flat angles C4'-P-C4' energy: -19.318
flat angles P-C4'-P energy: -18.793
tors. eta vs tors. theta energy: -23.460
Dist. restrs. and SS energy: 11.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -404.198741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.198741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.568046 (E_RNA)
where:
Base-Base interactions energy: -290.469
where: short stacking energy: -114.030
Base-Backbone interact. energy: -0.333
local terms energy: -121.765735
where:
bonds (distance) C4'-P energy: -27.534
bonds (distance) P-C4' energy: -21.890
flat angles C4'-P-C4' energy: -21.931
flat angles P-C4'-P energy: -19.019
tors. eta vs tors. theta energy: -31.392
Dist. restrs. and SS energy: 8.369 (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: 6
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -317.600013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.600013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.073038 (E_RNA)
where:
Base-Base interactions energy: -235.351
where: short stacking energy: -73.508
Base-Backbone interact. energy: -0.698
local terms energy: -93.092154
where:
bonds (distance) C4'-P energy: -15.552
bonds (distance) P-C4' energy: -29.424
flat angles C4'-P-C4' energy: -12.971
flat angles P-C4'-P energy: -13.040
tors. eta vs tors. theta energy: -22.105
Dist. restrs. and SS energy: 9.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -512.500087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.500087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.354646 (E_RNA)
where:
Base-Base interactions energy: -379.649
where: short stacking energy: -137.436
Base-Backbone interact. energy: -0.239
local terms energy: -135.645533
where:
bonds (distance) C4'-P energy: -24.621
bonds (distance) P-C4' energy: -30.971
flat angles C4'-P-C4' energy: -29.343
flat angles P-C4'-P energy: -20.495
tors. eta vs tors. theta energy: -30.215
Dist. restrs. and SS energy: 1.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -465.329044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.329044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.209953 (E_RNA)
where:
Base-Base interactions energy: -345.349
where: short stacking energy: -129.278
Base-Backbone interact. energy: 0.032
local terms energy: -133.910934
where:
bonds (distance) C4'-P energy: -29.759
bonds (distance) P-C4' energy: -26.453
flat angles C4'-P-C4' energy: -26.823
flat angles P-C4'-P energy: -15.690
tors. eta vs tors. theta energy: -35.186
Dist. restrs. and SS energy: 13.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -426.162581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.162581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.895497 (E_RNA)
where:
Base-Base interactions energy: -319.629
where: short stacking energy: -108.230
Base-Backbone interact. energy: 1.688
local terms energy: -115.954770
where:
bonds (distance) C4'-P energy: -23.449
bonds (distance) P-C4' energy: -25.688
flat angles C4'-P-C4' energy: -22.296
flat angles P-C4'-P energy: -17.225
tors. eta vs tors. theta energy: -27.297
Dist. restrs. and SS energy: 7.733 (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: 9
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -481.993949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.993949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.522471 (E_RNA)
where:
Base-Base interactions energy: -351.664
where: short stacking energy: -129.213
Base-Backbone interact. energy: -0.020
local terms energy: -138.164959
where:
bonds (distance) C4'-P energy: -19.813
bonds (distance) P-C4' energy: -32.548
flat angles C4'-P-C4' energy: -27.785
flat angles P-C4'-P energy: -19.093
tors. eta vs tors. theta energy: -38.925
Dist. restrs. and SS energy: 6.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -422.800321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.800321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.818644 (E_RNA)
where:
Base-Base interactions energy: -310.340
where: short stacking energy: -110.471
Base-Backbone interact. energy: -0.134
local terms energy: -122.344415
where:
bonds (distance) C4'-P energy: -33.534
bonds (distance) P-C4' energy: -25.450
flat angles C4'-P-C4' energy: -22.447
flat angles P-C4'-P energy: -13.368
tors. eta vs tors. theta energy: -27.545
Dist. restrs. and SS energy: 10.018 (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: 10
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -453.352662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.352662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.586122 (E_RNA)
where:
Base-Base interactions energy: -338.656
where: short stacking energy: -126.854
Base-Backbone interact. energy: 0.445
local terms energy: -128.374483
where:
bonds (distance) C4'-P energy: -28.470
bonds (distance) P-C4' energy: -26.211
flat angles C4'-P-C4' energy: -20.942
flat angles P-C4'-P energy: -17.516
tors. eta vs tors. theta energy: -35.235
Dist. restrs. and SS energy: 13.233 (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: 4
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -344.527111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.527111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.877526 (E_RNA)
where:
Base-Base interactions energy: -252.106
where: short stacking energy: -96.008
Base-Backbone interact. energy: -0.458
local terms energy: -108.894217
where:
bonds (distance) C4'-P energy: -25.847
bonds (distance) P-C4' energy: -24.351
flat angles C4'-P-C4' energy: -25.521
flat angles P-C4'-P energy: -7.940
tors. eta vs tors. theta energy: -25.235
Dist. restrs. and SS energy: 14.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.580 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -410.097419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.097419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.680966 (E_RNA)
where:
Base-Base interactions energy: -297.209
where: short stacking energy: -116.787
Base-Backbone interact. energy: -0.099
local terms energy: -122.373314
where:
bonds (distance) C4'-P energy: -24.004
bonds (distance) P-C4' energy: -27.303
flat angles C4'-P-C4' energy: -26.745
flat angles P-C4'-P energy: -12.998
tors. eta vs tors. theta energy: -31.323
Dist. restrs. and SS energy: 9.584 (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: 5
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -392.465832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.465832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.472499 (E_RNA)
where:
Base-Base interactions energy: -303.930
where: short stacking energy: -115.487
Base-Backbone interact. energy: 3.553
local terms energy: -103.975948
where:
bonds (distance) C4'-P energy: -25.617
bonds (distance) P-C4' energy: -19.088
flat angles C4'-P-C4' energy: -22.150
flat angles P-C4'-P energy: -11.965
tors. eta vs tors. theta energy: -25.157
Dist. restrs. and SS energy: 11.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -354.879585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.879585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.373540 (E_RNA)
where:
Base-Base interactions energy: -274.932
where: short stacking energy: -103.572
Base-Backbone interact. energy: 0.372
local terms energy: -92.813827
where:
bonds (distance) C4'-P energy: -15.653
bonds (distance) P-C4' energy: -15.542
flat angles C4'-P-C4' energy: -25.351
flat angles P-C4'-P energy: -16.117
tors. eta vs tors. theta energy: -20.151
Dist. restrs. and SS energy: 12.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -514.851015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.851015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.631946 (E_RNA)
where:
Base-Base interactions energy: -381.583
where: short stacking energy: -137.511
Base-Backbone interact. energy: -0.505
local terms energy: -137.606179
where:
bonds (distance) C4'-P energy: -30.251
bonds (distance) P-C4' energy: -27.363
flat angles C4'-P-C4' energy: -31.903
flat angles P-C4'-P energy: -20.814
tors. eta vs tors. theta energy: -27.274
Dist. restrs. and SS energy: 2.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -460.754130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.754130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.052458 (E_RNA)
where:
Base-Base interactions energy: -341.048
where: short stacking energy: -131.706
Base-Backbone interact. energy: -0.862
local terms energy: -127.152072
where:
bonds (distance) C4'-P energy: -31.591
bonds (distance) P-C4' energy: -28.217
flat angles C4'-P-C4' energy: -22.322
flat angles P-C4'-P energy: -12.410
tors. eta vs tors. theta energy: -32.611
Dist. restrs. and SS energy: 8.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -494.917728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.917728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.467499 (E_RNA)
where:
Base-Base interactions energy: -355.999
where: short stacking energy: -135.803
Base-Backbone interact. energy: -0.155
local terms energy: -143.313298
where:
bonds (distance) C4'-P energy: -26.909
bonds (distance) P-C4' energy: -26.026
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -20.315
tors. eta vs tors. theta energy: -40.414
Dist. restrs. and SS energy: 4.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -412.331992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.331992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.971082 (E_RNA)
where:
Base-Base interactions energy: -304.761
where: short stacking energy: -107.181
Base-Backbone interact. energy: 3.688
local terms energy: -124.419807
where:
bonds (distance) C4'-P energy: -22.549
bonds (distance) P-C4' energy: -28.327
flat angles C4'-P-C4' energy: -25.062
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -27.969
Dist. restrs. and SS energy: 11.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -471.663154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.663154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.428823 (E_RNA)
where:
Base-Base interactions energy: -350.951
where: short stacking energy: -126.743
Base-Backbone interact. energy: -0.857
local terms energy: -124.621196
where:
bonds (distance) C4'-P energy: -21.125
bonds (distance) P-C4' energy: -29.593
flat angles C4'-P-C4' energy: -27.290
flat angles P-C4'-P energy: -10.779
tors. eta vs tors. theta energy: -35.834
Dist. restrs. and SS energy: 4.766 (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: 7
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -398.461541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.461541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.704826 (E_RNA)
where:
Base-Base interactions energy: -299.206
where: short stacking energy: -113.294
Base-Backbone interact. energy: 1.040
local terms energy: -116.539122
where:
bonds (distance) C4'-P energy: -26.637
bonds (distance) P-C4' energy: -23.746
flat angles C4'-P-C4' energy: -18.863
flat angles P-C4'-P energy: -14.661
tors. eta vs tors. theta energy: -32.632
Dist. restrs. and SS energy: 16.243 (S_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: 8
Temperature: 1.200000
Total energy: -428.730699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.730699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.505538 (E_RNA)
where:
Base-Base interactions energy: -323.570
where: short stacking energy: -122.364
Base-Backbone interact. energy: -0.226
local terms energy: -110.709611
where:
bonds (distance) C4'-P energy: -14.750
bonds (distance) P-C4' energy: -27.937
flat angles C4'-P-C4' energy: -24.285
flat angles P-C4'-P energy: -9.506
tors. eta vs tors. theta energy: -34.231
Dist. restrs. and SS energy: 5.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -331.337848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.337848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.055771 (E_RNA)
where:
Base-Base interactions energy: -237.800
where: short stacking energy: -104.955
Base-Backbone interact. energy: 2.362
local terms energy: -113.617672
where:
bonds (distance) C4'-P energy: -16.066
bonds (distance) P-C4' energy: -30.086
flat angles C4'-P-C4' energy: -23.018
flat angles P-C4'-P energy: -17.109
tors. eta vs tors. theta energy: -27.338
Dist. restrs. and SS energy: 17.718 (S_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: -475.615099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.615099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.566150 (E_RNA)
where:
Base-Base interactions energy: -352.947
where: short stacking energy: -131.130
Base-Backbone interact. energy: -1.354
local terms energy: -128.265790
where:
bonds (distance) C4'-P energy: -22.704
bonds (distance) P-C4' energy: -27.359
flat angles C4'-P-C4' energy: -25.685
flat angles P-C4'-P energy: -20.607
tors. eta vs tors. theta energy: -31.910
Dist. restrs. and SS energy: 6.951 (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: 6
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -339.043548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.043548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.710779 (E_RNA)
where:
Base-Base interactions energy: -266.518
where: short stacking energy: -92.368
Base-Backbone interact. energy: -0.322
local terms energy: -85.870622
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -15.198
flat angles C4'-P-C4' energy: -15.712
flat angles P-C4'-P energy: -3.361
tors. eta vs tors. theta energy: -22.884
Dist. restrs. and SS energy: 13.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -504.028552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.028552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.433365 (E_RNA)
where:
Base-Base interactions energy: -375.045
where: short stacking energy: -130.441
Base-Backbone interact. energy: -0.308
local terms energy: -131.080688
where:
bonds (distance) C4'-P energy: -29.253
bonds (distance) P-C4' energy: -32.912
flat angles C4'-P-C4' energy: -22.573
flat angles P-C4'-P energy: -15.404
tors. eta vs tors. theta energy: -30.938
Dist. restrs. and SS energy: 2.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -512.330798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.330798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.040248 (E_RNA)
where:
Base-Base interactions energy: -368.201
where: short stacking energy: -145.738
Base-Backbone interact. energy: -0.017
local terms energy: -149.822078
where:
bonds (distance) C4'-P energy: -26.707
bonds (distance) P-C4' energy: -30.459
flat angles C4'-P-C4' energy: -27.300
flat angles P-C4'-P energy: -26.064
tors. eta vs tors. theta energy: -39.291
Dist. restrs. and SS energy: 5.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -462.875852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.875852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.028112 (E_RNA)
where:
Base-Base interactions energy: -343.515
where: short stacking energy: -131.993
Base-Backbone interact. energy: -0.532
local terms energy: -125.981095
where:
bonds (distance) C4'-P energy: -24.359
bonds (distance) P-C4' energy: -32.270
flat angles C4'-P-C4' energy: -22.452
flat angles P-C4'-P energy: -19.302
tors. eta vs tors. theta energy: -27.598
Dist. restrs. and SS energy: 7.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -495.312752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.312752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.618613 (E_RNA)
where:
Base-Base interactions energy: -363.837
where: short stacking energy: -140.301
Base-Backbone interact. energy: -1.010
local terms energy: -137.771436
where:
bonds (distance) C4'-P energy: -20.555
bonds (distance) P-C4' energy: -30.310
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -18.849
tors. eta vs tors. theta energy: -38.472
Dist. restrs. and SS energy: 7.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -416.488865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.488865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.223336 (E_RNA)
where:
Base-Base interactions energy: -307.313
where: short stacking energy: -117.320
Base-Backbone interact. energy: -0.806
local terms energy: -117.238860
where:
bonds (distance) C4'-P energy: -23.715
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -24.183
flat angles P-C4'-P energy: -14.793
tors. eta vs tors. theta energy: -26.500
Dist. restrs. and SS energy: 8.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -438.557177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.557177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.724841 (E_RNA)
where:
Base-Base interactions energy: -333.941
where: short stacking energy: -125.067
Base-Backbone interact. energy: 0.946
local terms energy: -111.953946
where:
bonds (distance) C4'-P energy: -24.774
bonds (distance) P-C4' energy: -20.854
flat angles C4'-P-C4' energy: -26.046
flat angles P-C4'-P energy: -12.816
tors. eta vs tors. theta energy: -27.464
Dist. restrs. and SS energy: 6.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -394.861533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.861533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.930416 (E_RNA)
where:
Base-Base interactions energy: -291.334
where: short stacking energy: -110.195
Base-Backbone interact. energy: -0.033
local terms energy: -111.563042
where:
bonds (distance) C4'-P energy: -23.829
bonds (distance) P-C4' energy: -28.901
flat angles C4'-P-C4' energy: -18.750
flat angles P-C4'-P energy: -12.409
tors. eta vs tors. theta energy: -27.673
Dist. restrs. and SS energy: 8.069 (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: 9
Temperature: 1.250000
Total energy: -479.042111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.042111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.115674 (E_RNA)
where:
Base-Base interactions energy: -362.427
where: short stacking energy: -124.543
Base-Backbone interact. energy: 0.514
local terms energy: -122.202719
where:
bonds (distance) C4'-P energy: -25.193
bonds (distance) P-C4' energy: -30.187
flat angles C4'-P-C4' energy: -18.906
flat angles P-C4'-P energy: -16.814
tors. eta vs tors. theta energy: -31.104
Dist. restrs. and SS energy: 5.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -324.306967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.306967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.022121 (E_RNA)
where:
Base-Base interactions energy: -239.880
where: short stacking energy: -101.126
Base-Backbone interact. energy: -0.430
local terms energy: -102.712405
where:
bonds (distance) C4'-P energy: -18.796
bonds (distance) P-C4' energy: -20.529
flat angles C4'-P-C4' energy: -23.172
flat angles P-C4'-P energy: -12.617
tors. eta vs tors. theta energy: -27.598
Dist. restrs. and SS energy: 18.715 (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: 9
Temperature: 1.350000
Total energy: -365.866645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.866645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.511591 (E_RNA)
where:
Base-Base interactions energy: -266.341
where: short stacking energy: -101.255
Base-Backbone interact. energy: -0.302
local terms energy: -111.868606
where:
bonds (distance) C4'-P energy: -26.784
bonds (distance) P-C4' energy: -17.200
flat angles C4'-P-C4' energy: -23.837
flat angles P-C4'-P energy: -16.229
tors. eta vs tors. theta energy: -27.818
Dist. restrs. and SS energy: 12.645 (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: 9
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -521.215545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.215545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.126671 (E_RNA)
where:
Base-Base interactions energy: -383.652
where: short stacking energy: -135.459
Base-Backbone interact. energy: -0.030
local terms energy: -140.443729
where:
bonds (distance) C4'-P energy: -26.548
bonds (distance) P-C4' energy: -24.400
flat angles C4'-P-C4' energy: -32.618
flat angles P-C4'-P energy: -16.002
tors. eta vs tors. theta energy: -40.876
Dist. restrs. and SS energy: 2.911 (S_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: 10
Temperature: 0.950000
Total energy: -498.966909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.966909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.809548 (E_RNA)
where:
Base-Base interactions energy: -370.814
where: short stacking energy: -133.215
Base-Backbone interact. energy: -0.913
local terms energy: -130.346497
where:
bonds (distance) C4'-P energy: -25.110
bonds (distance) P-C4' energy: -33.186
flat angles C4'-P-C4' energy: -25.972
flat angles P-C4'-P energy: -17.481
tors. eta vs tors. theta energy: -28.598
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -501.712936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.712936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.010062 (E_RNA)
where:
Base-Base interactions energy: -369.248
where: short stacking energy: -135.897
Base-Backbone interact. energy: 1.464
local terms energy: -141.225989
where:
bonds (distance) C4'-P energy: -21.980
bonds (distance) P-C4' energy: -30.648
flat angles C4'-P-C4' energy: -27.138
flat angles P-C4'-P energy: -22.115
tors. eta vs tors. theta energy: -39.345
Dist. restrs. and SS energy: 7.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -453.502125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.502125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.365784 (E_RNA)
where:
Base-Base interactions energy: -333.982
where: short stacking energy: -128.889
Base-Backbone interact. energy: -0.379
local terms energy: -130.005031
where:
bonds (distance) C4'-P energy: -25.394
bonds (distance) P-C4' energy: -26.546
flat angles C4'-P-C4' energy: -28.937
flat angles P-C4'-P energy: -18.418
tors. eta vs tors. theta energy: -30.709
Dist. restrs. and SS energy: 10.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -445.843505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.843505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.488841 (E_RNA)
where:
Base-Base interactions energy: -340.684
where: short stacking energy: -129.417
Base-Backbone interact. energy: -0.403
local terms energy: -111.401366
where:
bonds (distance) C4'-P energy: -22.616
bonds (distance) P-C4' energy: -26.841
flat angles C4'-P-C4' energy: -22.017
flat angles P-C4'-P energy: -13.586
tors. eta vs tors. theta energy: -26.341
Dist. restrs. and SS energy: 6.645 (S_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: 10
Temperature: 1.150000
Total energy: -404.110329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.110329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.401272 (E_RNA)
where:
Base-Base interactions energy: -301.707
where: short stacking energy: -108.439
Base-Backbone interact. energy: -2.229
local terms energy: -105.465212
where:
bonds (distance) C4'-P energy: -16.502
bonds (distance) P-C4' energy: -25.183
flat angles C4'-P-C4' energy: -29.324
flat angles P-C4'-P energy: -8.979
tors. eta vs tors. theta energy: -25.477
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: 7, replica: 5
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -502.006927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.006927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.369210 (E_RNA)
where:
Base-Base interactions energy: -367.072
where: short stacking energy: -138.158
Base-Backbone interact. energy: 0.304
local terms energy: -140.601185
where:
bonds (distance) C4'-P energy: -20.311
bonds (distance) P-C4' energy: -29.046
flat angles C4'-P-C4' energy: -28.827
flat angles P-C4'-P energy: -23.778
tors. eta vs tors. theta energy: -38.638
Dist. restrs. and SS energy: 5.362 (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: 7
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -401.761290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.761290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.858329 (E_RNA)
where:
Base-Base interactions energy: -309.070
where: short stacking energy: -108.609
Base-Backbone interact. energy: -0.146
local terms energy: -100.641815
where:
bonds (distance) C4'-P energy: -18.643
bonds (distance) P-C4' energy: -24.895
flat angles C4'-P-C4' energy: -19.960
flat angles P-C4'-P energy: -11.040
tors. eta vs tors. theta energy: -26.103
Dist. restrs. and SS energy: 8.097 (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: 6
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -409.268269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.268269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.628012 (E_RNA)
where:
Base-Base interactions energy: -301.353
where: short stacking energy: -109.446
Base-Backbone interact. energy: -0.433
local terms energy: -111.438598
where:
bonds (distance) C4'-P energy: -23.367
bonds (distance) P-C4' energy: -21.347
flat angles C4'-P-C4' energy: -23.700
flat angles P-C4'-P energy: -12.753
tors. eta vs tors. theta energy: -30.272
Dist. restrs. and SS energy: 3.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -333.718965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.718965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.115781 (E_RNA)
where:
Base-Base interactions energy: -249.673
where: short stacking energy: -78.262
Base-Backbone interact. energy: 2.159
local terms energy: -95.484236
where:
bonds (distance) C4'-P energy: -25.615
bonds (distance) P-C4' energy: -17.677
flat angles C4'-P-C4' energy: -22.802
flat angles P-C4'-P energy: -7.319
tors. eta vs tors. theta energy: -22.071
Dist. restrs. and SS energy: 8.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -520.127417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.127417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.169585 (E_RNA)
where:
Base-Base interactions energy: -376.479
where: short stacking energy: -142.192
Base-Backbone interact. energy: -0.892
local terms energy: -151.798767
where:
bonds (distance) C4'-P energy: -28.925
bonds (distance) P-C4' energy: -31.485
flat angles C4'-P-C4' energy: -29.404
flat angles P-C4'-P energy: -22.526
tors. eta vs tors. theta energy: -39.460
Dist. restrs. and SS energy: 9.042 (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: 3
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -506.626112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.626112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.678998 (E_RNA)
where:
Base-Base interactions energy: -370.723
where: short stacking energy: -132.608
Base-Backbone interact. energy: -1.046
local terms energy: -137.910697
where:
bonds (distance) C4'-P energy: -23.278
bonds (distance) P-C4' energy: -30.317
flat angles C4'-P-C4' energy: -30.231
flat angles P-C4'-P energy: -22.770
tors. eta vs tors. theta energy: -31.315
Dist. restrs. and SS energy: 3.053 (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: 11
Temperature: 1.000000
Total energy: -505.782458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.782458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.621179 (E_RNA)
where:
Base-Base interactions energy: -373.092
where: short stacking energy: -141.348
Base-Backbone interact. energy: -0.554
local terms energy: -142.975384
where:
bonds (distance) C4'-P energy: -26.920
bonds (distance) P-C4' energy: -24.542
flat angles C4'-P-C4' energy: -30.267
flat angles P-C4'-P energy: -23.723
tors. eta vs tors. theta energy: -37.523
Dist. restrs. and SS energy: 10.839 (S_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: 11
Temperature: 1.050000
Total energy: -469.962338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.962338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.942045 (E_RNA)
where:
Base-Base interactions energy: -334.620
where: short stacking energy: -123.109
Base-Backbone interact. energy: 1.160
local terms energy: -140.481360
where:
bonds (distance) C4'-P energy: -30.037
bonds (distance) P-C4' energy: -24.189
flat angles C4'-P-C4' energy: -32.920
flat angles P-C4'-P energy: -24.481
tors. eta vs tors. theta energy: -28.854
Dist. restrs. and SS energy: 3.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -452.195998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.195998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.140540 (E_RNA)
where:
Base-Base interactions energy: -332.428
where: short stacking energy: -124.320
Base-Backbone interact. energy: -0.524
local terms energy: -134.188370
where:
bonds (distance) C4'-P energy: -22.491
bonds (distance) P-C4' energy: -30.001
flat angles C4'-P-C4' energy: -28.644
flat angles P-C4'-P energy: -19.965
tors. eta vs tors. theta energy: -33.088
Dist. restrs. and SS energy: 14.945 (S_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: 11
Temperature: 1.150000
Total energy: -543.903445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.903445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.256537 (E_RNA)
where:
Base-Base interactions energy: -404.160
where: short stacking energy: -148.369
Base-Backbone interact. energy: -0.113
local terms energy: -139.982929
where:
bonds (distance) C4'-P energy: -25.506
bonds (distance) P-C4' energy: -23.072
flat angles C4'-P-C4' energy: -22.421
flat angles P-C4'-P energy: -25.174
tors. eta vs tors. theta energy: -43.811
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -436.246738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.246738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.443716 (E_RNA)
where:
Base-Base interactions energy: -342.161
where: short stacking energy: -121.196
Base-Backbone interact. energy: -0.592
local terms energy: -97.690677
where:
bonds (distance) C4'-P energy: -18.715
bonds (distance) P-C4' energy: -19.680
flat angles C4'-P-C4' energy: -19.771
flat angles P-C4'-P energy: -9.387
tors. eta vs tors. theta energy: -30.137
Dist. restrs. and SS energy: 4.197 (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: 11
Temperature: 1.250000
Total energy: -427.802887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.802887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.798725 (E_RNA)
where:
Base-Base interactions energy: -333.726
where: short stacking energy: -113.087
Base-Backbone interact. energy: 0.079
local terms energy: -100.151529
where:
bonds (distance) C4'-P energy: -17.047
bonds (distance) P-C4' energy: -18.901
flat angles C4'-P-C4' energy: -16.646
flat angles P-C4'-P energy: -18.833
tors. eta vs tors. theta energy: -28.725
Dist. restrs. and SS energy: 5.996 (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: 7
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -378.600932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.600932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.483669 (E_RNA)
where:
Base-Base interactions energy: -277.543
where: short stacking energy: -96.623
Base-Backbone interact. energy: -0.211
local terms energy: -111.729983
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -25.451
flat angles C4'-P-C4' energy: -20.968
flat angles P-C4'-P energy: -15.754
tors. eta vs tors. theta energy: -25.731
Dist. restrs. and SS energy: 10.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -313.673434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.673434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.358334 (E_RNA)
where:
Base-Base interactions energy: -231.786
where: short stacking energy: -91.256
Base-Backbone interact. energy: -0.762
local terms energy: -103.894284
where:
bonds (distance) C4'-P energy: -24.426
bonds (distance) P-C4' energy: -24.240
flat angles C4'-P-C4' energy: -20.268
flat angles P-C4'-P energy: -15.759
tors. eta vs tors. theta energy: -19.202
Dist. restrs. and SS energy: 22.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -511.171391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.171391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.563790 (E_RNA)
where:
Base-Base interactions energy: -369.914
where: short stacking energy: -132.988
Base-Backbone interact. energy: -0.232
local terms energy: -142.417250
where:
bonds (distance) C4'-P energy: -29.563
bonds (distance) P-C4' energy: -30.383
flat angles C4'-P-C4' energy: -27.433
flat angles P-C4'-P energy: -22.044
tors. eta vs tors. theta energy: -32.994
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -543.665230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.665230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.104127 (E_RNA)
where:
Base-Base interactions energy: -406.849
where: short stacking energy: -147.382
Base-Backbone interact. energy: 1.004
local terms energy: -138.258454
where:
bonds (distance) C4'-P energy: -21.766
bonds (distance) P-C4' energy: -29.286
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -18.325
tors. eta vs tors. theta energy: -40.065
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: 3, replica: 10
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -500.297210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.297210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.452043 (E_RNA)
where:
Base-Base interactions energy: -371.586
where: short stacking energy: -137.329
Base-Backbone interact. energy: -1.010
local terms energy: -134.856145
where:
bonds (distance) C4'-P energy: -23.147
bonds (distance) P-C4' energy: -28.550
flat angles C4'-P-C4' energy: -30.063
flat angles P-C4'-P energy: -16.861
tors. eta vs tors. theta energy: -36.234
Dist. restrs. and SS energy: 7.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -473.286058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.286058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.764823 (E_RNA)
where:
Base-Base interactions energy: -340.921
where: short stacking energy: -135.530
Base-Backbone interact. energy: -0.741
local terms energy: -135.103151
where:
bonds (distance) C4'-P energy: -27.552
bonds (distance) P-C4' energy: -29.643
flat angles C4'-P-C4' energy: -24.444
flat angles P-C4'-P energy: -20.715
tors. eta vs tors. theta energy: -32.749
Dist. restrs. and SS energy: 3.479 (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: 5
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -545.619374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.619374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.358567 (E_RNA)
where:
Base-Base interactions energy: -408.602
where: short stacking energy: -151.504
Base-Backbone interact. energy: -0.147
local terms energy: -137.609538
where:
bonds (distance) C4'-P energy: -22.283
bonds (distance) P-C4' energy: -17.494
flat angles C4'-P-C4' energy: -32.985
flat angles P-C4'-P energy: -21.752
tors. eta vs tors. theta energy: -43.096
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: 6, replica: 2
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -438.055288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.055288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.552416 (E_RNA)
where:
Base-Base interactions energy: -318.116
where: short stacking energy: -123.508
Base-Backbone interact. energy: -0.478
local terms energy: -133.958058
where:
bonds (distance) C4'-P energy: -23.463
bonds (distance) P-C4' energy: -26.837
flat angles C4'-P-C4' energy: -29.160
flat angles P-C4'-P energy: -18.740
tors. eta vs tors. theta energy: -35.758
Dist. restrs. and SS energy: 14.497 (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: 6
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -434.296360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.296360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.481240 (E_RNA)
where:
Base-Base interactions energy: -329.762
where: short stacking energy: -129.443
Base-Backbone interact. energy: -0.684
local terms energy: -116.034678
where:
bonds (distance) C4'-P energy: -22.678
bonds (distance) P-C4' energy: -25.430
flat angles C4'-P-C4' energy: -16.470
flat angles P-C4'-P energy: -19.316
tors. eta vs tors. theta energy: -32.141
Dist. restrs. and SS energy: 12.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -484.516336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.516336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.666490 (E_RNA)
where:
Base-Base interactions energy: -372.448
where: short stacking energy: -138.942
Base-Backbone interact. energy: 1.334
local terms energy: -119.552820
where:
bonds (distance) C4'-P energy: -19.528
bonds (distance) P-C4' energy: -19.341
flat angles C4'-P-C4' energy: -23.185
flat angles P-C4'-P energy: -17.207
tors. eta vs tors. theta energy: -40.292
Dist. restrs. and SS energy: 6.150 (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: 7
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -414.552045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.552045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.059405 (E_RNA)
where:
Base-Base interactions energy: -301.618
where: short stacking energy: -97.224
Base-Backbone interact. energy: -0.709
local terms energy: -119.732405
where:
bonds (distance) C4'-P energy: -26.893
bonds (distance) P-C4' energy: -24.894
flat angles C4'-P-C4' energy: -25.507
flat angles P-C4'-P energy: -11.617
tors. eta vs tors. theta energy: -30.822
Dist. restrs. and SS energy: 7.507 (S_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: 12
Temperature: 1.350000
Total energy: -321.491929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.491929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.107038 (E_RNA)
where:
Base-Base interactions energy: -234.062
where: short stacking energy: -82.224
Base-Backbone interact. energy: -0.037
local terms energy: -100.008333
where:
bonds (distance) C4'-P energy: -20.855
bonds (distance) P-C4' energy: -20.686
flat angles C4'-P-C4' energy: -23.411
flat angles P-C4'-P energy: -14.200
tors. eta vs tors. theta energy: -20.856
Dist. restrs. and SS energy: 12.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -510.616002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.616002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.855208 (E_RNA)
where:
Base-Base interactions energy: -358.634
where: short stacking energy: -126.738
Base-Backbone interact. energy: -0.291
local terms energy: -152.930339
where:
bonds (distance) C4'-P energy: -32.225
bonds (distance) P-C4' energy: -34.251
flat angles C4'-P-C4' energy: -29.696
flat angles P-C4'-P energy: -25.953
tors. eta vs tors. theta energy: -30.805
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: 2, replica: 9
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -551.747662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.747662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.016549 (E_RNA)
where:
Base-Base interactions energy: -407.495
where: short stacking energy: -149.418
Base-Backbone interact. energy: -0.018
local terms energy: -144.503275
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -31.020
flat angles C4'-P-C4' energy: -31.582
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -37.877
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -508.823069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.823069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.113181 (E_RNA)
where:
Base-Base interactions energy: -363.306
where: short stacking energy: -137.287
Base-Backbone interact. energy: -1.013
local terms energy: -152.794048
where:
bonds (distance) C4'-P energy: -24.674
bonds (distance) P-C4' energy: -33.814
flat angles C4'-P-C4' energy: -29.600
flat angles P-C4'-P energy: -25.686
tors. eta vs tors. theta energy: -39.019
Dist. restrs. and SS energy: 8.290 (S_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: 13
Temperature: 1.050000
Total energy: -550.675598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.675598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.193879 (E_RNA)
where:
Base-Base interactions energy: -400.822
where: short stacking energy: -150.831
Base-Backbone interact. energy: -0.334
local terms energy: -152.037357
where:
bonds (distance) C4'-P energy: -28.862
bonds (distance) P-C4' energy: -28.738
flat angles C4'-P-C4' energy: -28.379
flat angles P-C4'-P energy: -21.796
tors. eta vs tors. theta energy: -44.262
Dist. restrs. and SS energy: 2.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -458.248965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.248965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.439580 (E_RNA)
where:
Base-Base interactions energy: -351.655
where: short stacking energy: -133.682
Base-Backbone interact. energy: -0.573
local terms energy: -109.212446
where:
bonds (distance) C4'-P energy: -25.942
bonds (distance) P-C4' energy: -17.172
flat angles C4'-P-C4' energy: -20.799
flat angles P-C4'-P energy: -13.847
tors. eta vs tors. theta energy: -31.453
Dist. restrs. and SS energy: 3.191 (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: 2
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -450.704543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.704543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.243202 (E_RNA)
where:
Base-Base interactions energy: -343.002
where: short stacking energy: -138.605
Base-Backbone interact. energy: 0.273
local terms energy: -122.514284
where:
bonds (distance) C4'-P energy: -21.167
bonds (distance) P-C4' energy: -22.992
flat angles C4'-P-C4' energy: -29.689
flat angles P-C4'-P energy: -16.482
tors. eta vs tors. theta energy: -32.184
Dist. restrs. and SS energy: 14.539 (S_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: 13
Temperature: 1.200000
Total energy: -423.482711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.482711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.315062 (E_RNA)
where:
Base-Base interactions energy: -316.467
where: short stacking energy: -109.812
Base-Backbone interact. energy: -0.860
local terms energy: -111.988453
where:
bonds (distance) C4'-P energy: -17.947
bonds (distance) P-C4' energy: -23.165
flat angles C4'-P-C4' energy: -24.240
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -24.121
Dist. restrs. and SS energy: 5.832 (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: 1
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -504.648141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.648141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.322573 (E_RNA)
where:
Base-Base interactions energy: -381.503
where: short stacking energy: -151.288
Base-Backbone interact. energy: -0.073
local terms energy: -125.747485
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -24.199
flat angles C4'-P-C4' energy: -14.330
flat angles P-C4'-P energy: -19.958
tors. eta vs tors. theta energy: -40.306
Dist. restrs. and SS energy: 2.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -493.954246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.954246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.903017 (E_RNA)
where:
Base-Base interactions energy: -377.596
where: short stacking energy: -142.086
Base-Backbone interact. energy: -0.672
local terms energy: -116.635442
where:
bonds (distance) C4'-P energy: -19.648
bonds (distance) P-C4' energy: -22.606
flat angles C4'-P-C4' energy: -22.087
flat angles P-C4'-P energy: -16.467
tors. eta vs tors. theta energy: -35.826
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -374.469842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.469842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.184547 (E_RNA)
where:
Base-Base interactions energy: -276.175
where: short stacking energy: -100.474
Base-Backbone interact. energy: -1.394
local terms energy: -109.621202
where:
bonds (distance) C4'-P energy: -26.138
bonds (distance) P-C4' energy: -26.228
flat angles C4'-P-C4' energy: -23.438
flat angles P-C4'-P energy: -8.994
tors. eta vs tors. theta energy: -24.823
Dist. restrs. and SS energy: 12.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -555.968321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.968321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.215141 (E_RNA)
where:
Base-Base interactions energy: -406.324
where: short stacking energy: -151.476
Base-Backbone interact. energy: -0.293
local terms energy: -150.598089
where:
bonds (distance) C4'-P energy: -28.511
bonds (distance) P-C4' energy: -28.823
flat angles C4'-P-C4' energy: -28.924
flat angles P-C4'-P energy: -26.660
tors. eta vs tors. theta energy: -37.680
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -498.858678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.858678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.459826 (E_RNA)
where:
Base-Base interactions energy: -375.389
where: short stacking energy: -136.871
Base-Backbone interact. energy: -0.796
local terms energy: -126.274935
where:
bonds (distance) C4'-P energy: -30.088
bonds (distance) P-C4' energy: -16.455
flat angles C4'-P-C4' energy: -29.166
flat angles P-C4'-P energy: -19.956
tors. eta vs tors. theta energy: -30.609
Dist. restrs. and SS energy: 3.601 (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: 5
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -556.767686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.767686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.374211 (E_RNA)
where:
Base-Base interactions energy: -408.122
where: short stacking energy: -160.904
Base-Backbone interact. energy: -0.188
local terms energy: -152.063926
where:
bonds (distance) C4'-P energy: -30.647
bonds (distance) P-C4' energy: -30.935
flat angles C4'-P-C4' energy: -29.832
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: -42.145
Dist. restrs. and SS energy: 3.607 (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: 10
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -503.174131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.174131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.700754 (E_RNA)
where:
Base-Base interactions energy: -375.769
where: short stacking energy: -136.054
Base-Backbone interact. energy: -0.990
local terms energy: -133.941169
where:
bonds (distance) C4'-P energy: -22.839
bonds (distance) P-C4' energy: -23.147
flat angles C4'-P-C4' energy: -29.881
flat angles P-C4'-P energy: -18.832
tors. eta vs tors. theta energy: -39.242
Dist. restrs. and SS energy: 7.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -475.312941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.312941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.244032 (E_RNA)
where:
Base-Base interactions energy: -359.726
where: short stacking energy: -135.792
Base-Backbone interact. energy: 1.616
local terms energy: -120.134192
where:
bonds (distance) C4'-P energy: -23.652
bonds (distance) P-C4' energy: -24.480
flat angles C4'-P-C4' energy: -26.160
flat angles P-C4'-P energy: -10.075
tors. eta vs tors. theta energy: -35.767
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: 6, replica: 2
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -453.743209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.743209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.125982 (E_RNA)
where:
Base-Base interactions energy: -327.023
where: short stacking energy: -131.920
Base-Backbone interact. energy: -0.778
local terms energy: -138.324220
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -30.453
flat angles C4'-P-C4' energy: -33.168
flat angles P-C4'-P energy: -15.505
tors. eta vs tors. theta energy: -33.850
Dist. restrs. and SS energy: 12.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -514.003057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.003057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.990726 (E_RNA)
where:
Base-Base interactions energy: -376.138
where: short stacking energy: -142.927
Base-Backbone interact. energy: -0.372
local terms energy: -140.480187
where:
bonds (distance) C4'-P energy: -28.573
bonds (distance) P-C4' energy: -21.396
flat angles C4'-P-C4' energy: -28.129
flat angles P-C4'-P energy: -22.972
tors. eta vs tors. theta energy: -39.411
Dist. restrs. and SS energy: 2.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -439.797604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.797604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.403176 (E_RNA)
where:
Base-Base interactions energy: -318.813
where: short stacking energy: -111.458
Base-Backbone interact. energy: -0.725
local terms energy: -124.865096
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -21.746
flat angles P-C4'-P energy: -19.972
tors. eta vs tors. theta energy: -31.323
Dist. restrs. and SS energy: 4.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -495.173645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.173645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.506637 (E_RNA)
where:
Base-Base interactions energy: -372.774
where: short stacking energy: -134.794
Base-Backbone interact. energy: -0.052
local terms energy: -124.680581
where:
bonds (distance) C4'-P energy: -23.411
bonds (distance) P-C4' energy: -23.660
flat angles C4'-P-C4' energy: -25.553
flat angles P-C4'-P energy: -10.944
tors. eta vs tors. theta energy: -41.113
Dist. restrs. and SS energy: 2.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -373.542651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.542651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.934431 (E_RNA)
where:
Base-Base interactions energy: -274.471
where: short stacking energy: -99.063
Base-Backbone interact. energy: -0.228
local terms energy: -115.235410
where:
bonds (distance) C4'-P energy: -29.260
bonds (distance) P-C4' energy: -19.266
flat angles C4'-P-C4' energy: -23.312
flat angles P-C4'-P energy: -13.386
tors. eta vs tors. theta energy: -30.010
Dist. restrs. and SS energy: 16.392 (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: 9
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -560.623797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.623797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.834472 (E_RNA)
where:
Base-Base interactions energy: -413.175
where: short stacking energy: -153.722
Base-Backbone interact. energy: 0.363
local terms energy: -148.022254
where:
bonds (distance) C4'-P energy: -27.455
bonds (distance) P-C4' energy: -28.453
flat angles C4'-P-C4' energy: -34.157
flat angles P-C4'-P energy: -16.882
tors. eta vs tors. theta energy: -41.075
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -553.282756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.282756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.175042 (E_RNA)
where:
Base-Base interactions energy: -419.697
where: short stacking energy: -160.065
Base-Backbone interact. energy: -0.306
local terms energy: -136.172933
where:
bonds (distance) C4'-P energy: -21.151
bonds (distance) P-C4' energy: -28.104
flat angles C4'-P-C4' energy: -20.600
flat angles P-C4'-P energy: -23.664
tors. eta vs tors. theta energy: -42.653
Dist. restrs. and SS energy: 2.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -504.101078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.101078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.224220 (E_RNA)
where:
Base-Base interactions energy: -374.782
where: short stacking energy: -141.365
Base-Backbone interact. energy: -0.959
local terms energy: -133.483600
where:
bonds (distance) C4'-P energy: -21.782
bonds (distance) P-C4' energy: -28.559
flat angles C4'-P-C4' energy: -29.022
flat angles P-C4'-P energy: -17.622
tors. eta vs tors. theta energy: -36.497
Dist. restrs. and SS energy: 5.123 (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: 10
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -509.612936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.612936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.888468 (E_RNA)
where:
Base-Base interactions energy: -369.339
where: short stacking energy: -134.426
Base-Backbone interact. energy: -1.758
local terms energy: -145.791875
where:
bonds (distance) C4'-P energy: -30.456
bonds (distance) P-C4' energy: -23.784
flat angles C4'-P-C4' energy: -26.053
flat angles P-C4'-P energy: -26.727
tors. eta vs tors. theta energy: -38.771
Dist. restrs. and SS energy: 7.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -480.021675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.021675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.587654 (E_RNA)
where:
Base-Base interactions energy: -348.935
where: short stacking energy: -123.298
Base-Backbone interact. energy: -0.876
local terms energy: -133.777508
where:
bonds (distance) C4'-P energy: -31.000
bonds (distance) P-C4' energy: -26.533
flat angles C4'-P-C4' energy: -25.361
flat angles P-C4'-P energy: -16.222
tors. eta vs tors. theta energy: -34.662
Dist. restrs. and SS energy: 3.566 (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: 1
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -526.418181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.418181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.721632 (E_RNA)
where:
Base-Base interactions energy: -385.711
where: short stacking energy: -138.337
Base-Backbone interact. energy: -0.377
local terms energy: -142.633502
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -26.418
flat angles C4'-P-C4' energy: -28.103
flat angles P-C4'-P energy: -23.194
tors. eta vs tors. theta energy: -39.584
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: 7, replica: 2
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -450.294843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.294843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.045681 (E_RNA)
where:
Base-Base interactions energy: -344.418
where: short stacking energy: -134.487
Base-Backbone interact. energy: -0.982
local terms energy: -116.646275
where:
bonds (distance) C4'-P energy: -20.442
bonds (distance) P-C4' energy: -21.691
flat angles C4'-P-C4' energy: -22.720
flat angles P-C4'-P energy: -16.298
tors. eta vs tors. theta energy: -35.496
Dist. restrs. and SS energy: 11.751 (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: 7
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -504.127740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.127740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.328947 (E_RNA)
where:
Base-Base interactions energy: -377.509
where: short stacking energy: -142.787
Base-Backbone interact. energy: 0.308
local terms energy: -129.128051
where:
bonds (distance) C4'-P energy: -16.560
bonds (distance) P-C4' energy: -22.106
flat angles C4'-P-C4' energy: -29.666
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -38.653
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: 9, replica: 6
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -453.941791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.941791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.894434 (E_RNA)
where:
Base-Base interactions energy: -354.387
where: short stacking energy: -123.485
Base-Backbone interact. energy: -0.828
local terms energy: -102.679670
where:
bonds (distance) C4'-P energy: -27.840
bonds (distance) P-C4' energy: -12.588
flat angles C4'-P-C4' energy: -16.939
flat angles P-C4'-P energy: -11.967
tors. eta vs tors. theta energy: -33.345
Dist. restrs. and SS energy: 3.953 (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: 4
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -369.451678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.451678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.608714 (E_RNA)
where:
Base-Base interactions energy: -269.937
where: short stacking energy: -115.794
Base-Backbone interact. energy: 0.431
local terms energy: -113.101869
where:
bonds (distance) C4'-P energy: -24.687
bonds (distance) P-C4' energy: -23.172
flat angles C4'-P-C4' energy: -23.722
flat angles P-C4'-P energy: -14.197
tors. eta vs tors. theta energy: -27.324
Dist. restrs. and SS energy: 13.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -566.037476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.037476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.763310 (E_RNA)
where:
Base-Base interactions energy: -418.949
where: short stacking energy: -158.845
Base-Backbone interact. energy: -0.266
local terms energy: -149.324588
where:
bonds (distance) C4'-P energy: -27.753
bonds (distance) P-C4' energy: -31.763
flat angles C4'-P-C4' energy: -25.803
flat angles P-C4'-P energy: -21.604
tors. eta vs tors. theta energy: -42.402
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -553.565116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.565116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.253395 (E_RNA)
where:
Base-Base interactions energy: -401.293
where: short stacking energy: -149.693
Base-Backbone interact. energy: -0.589
local terms energy: -152.371416
where:
bonds (distance) C4'-P energy: -27.278
bonds (distance) P-C4' energy: -32.576
flat angles C4'-P-C4' energy: -30.451
flat angles P-C4'-P energy: -22.862
tors. eta vs tors. theta energy: -39.205
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: 10
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -506.721252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.721252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.015431 (E_RNA)
where:
Base-Base interactions energy: -377.414
where: short stacking energy: -139.100
Base-Backbone interact. energy: -1.041
local terms energy: -131.561054
where:
bonds (distance) C4'-P energy: -19.400
bonds (distance) P-C4' energy: -29.893
flat angles C4'-P-C4' energy: -21.178
flat angles P-C4'-P energy: -21.057
tors. eta vs tors. theta energy: -40.033
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: 4, replica: 3
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -492.299077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.299077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.864185 (E_RNA)
where:
Base-Base interactions energy: -369.820
where: short stacking energy: -143.023
Base-Backbone interact. energy: -1.063
local terms energy: -124.981155
where:
bonds (distance) C4'-P energy: -28.964
bonds (distance) P-C4' energy: -26.938
flat angles C4'-P-C4' energy: -21.978
flat angles P-C4'-P energy: -13.318
tors. eta vs tors. theta energy: -33.784
Dist. restrs. and SS energy: 3.565 (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: 1
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -523.592549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.592549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.526522 (E_RNA)
where:
Base-Base interactions energy: -388.869
where: short stacking energy: -140.389
Base-Backbone interact. energy: -0.318
local terms energy: -136.339551
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -23.875
flat angles C4'-P-C4' energy: -24.371
flat angles P-C4'-P energy: -19.574
tors. eta vs tors. theta energy: -42.636
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: 6, replica: 8
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -478.037269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.037269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.467342 (E_RNA)
where:
Base-Base interactions energy: -357.562
where: short stacking energy: -125.731
Base-Backbone interact. energy: 0.406
local terms energy: -122.311375
where:
bonds (distance) C4'-P energy: -27.381
bonds (distance) P-C4' energy: -27.676
flat angles C4'-P-C4' energy: -25.505
flat angles P-C4'-P energy: -11.373
tors. eta vs tors. theta energy: -30.377
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: 7, replica: 7
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -501.069869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.069869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.586021 (E_RNA)
where:
Base-Base interactions energy: -375.266
where: short stacking energy: -138.655
Base-Backbone interact. energy: -0.011
local terms energy: -128.308378
where:
bonds (distance) C4'-P energy: -19.375
bonds (distance) P-C4' energy: -23.910
flat angles C4'-P-C4' energy: -28.233
flat angles P-C4'-P energy: -20.342
tors. eta vs tors. theta energy: -36.449
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: 8, replica: 2
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -434.054998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.054998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.369193 (E_RNA)
where:
Base-Base interactions energy: -332.077
where: short stacking energy: -127.441
Base-Backbone interact. energy: 0.204
local terms energy: -113.495528
where:
bonds (distance) C4'-P energy: -16.593
bonds (distance) P-C4' energy: -31.732
flat angles C4'-P-C4' energy: -17.631
flat angles P-C4'-P energy: -17.866
tors. eta vs tors. theta energy: -29.674
Dist. restrs. and SS energy: 11.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -464.677951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.677951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.674838 (E_RNA)
where:
Base-Base interactions energy: -349.184
where: short stacking energy: -126.828
Base-Backbone interact. energy: 0.510
local terms energy: -118.000214
where:
bonds (distance) C4'-P energy: -27.958
bonds (distance) P-C4' energy: -16.715
flat angles C4'-P-C4' energy: -21.885
flat angles P-C4'-P energy: -17.335
tors. eta vs tors. theta energy: -34.107
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: 10, replica: 4
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -386.070306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.070306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.031102 (E_RNA)
where:
Base-Base interactions energy: -282.732
where: short stacking energy: -103.547
Base-Backbone interact. energy: -0.214
local terms energy: -115.084691
where:
bonds (distance) C4'-P energy: -26.428
bonds (distance) P-C4' energy: -24.249
flat angles C4'-P-C4' energy: -20.945
flat angles P-C4'-P energy: -12.880
tors. eta vs tors. theta energy: -30.583
Dist. restrs. and SS energy: 11.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -570.223360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.223360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.652072 (E_RNA)
where:
Base-Base interactions energy: -426.238
where: short stacking energy: -154.732
Base-Backbone interact. energy: 0.678
local terms energy: -145.092528
where:
bonds (distance) C4'-P energy: -27.128
bonds (distance) P-C4' energy: -29.947
flat angles C4'-P-C4' energy: -23.060
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -41.936
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: 2, replica: 10
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -520.625763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.625763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.118968 (E_RNA)
where:
Base-Base interactions energy: -382.630
where: short stacking energy: -142.661
Base-Backbone interact. energy: -1.212
local terms energy: -140.277170
where:
bonds (distance) C4'-P energy: -24.348
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -17.856
tors. eta vs tors. theta energy: -38.674
Dist. restrs. and SS energy: 3.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -546.530371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.530371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.334790 (E_RNA)
where:
Base-Base interactions energy: -400.396
where: short stacking energy: -147.655
Base-Backbone interact. energy: -0.009
local terms energy: -146.929748
where:
bonds (distance) C4'-P energy: -22.402
bonds (distance) P-C4' energy: -30.784
flat angles C4'-P-C4' energy: -34.418
flat angles P-C4'-P energy: -21.890
tors. eta vs tors. theta energy: -37.435
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -530.528221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.528221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.663626 (E_RNA)
where:
Base-Base interactions energy: -398.973
where: short stacking energy: -149.967
Base-Backbone interact. energy: -0.351
local terms energy: -136.340393
where:
bonds (distance) C4'-P energy: -21.067
bonds (distance) P-C4' energy: -25.161
flat angles C4'-P-C4' energy: -27.538
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -43.766
Dist. restrs. and SS energy: 5.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -486.518311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.518311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.698064 (E_RNA)
where:
Base-Base interactions energy: -366.330
where: short stacking energy: -137.822
Base-Backbone interact. energy: -0.534
local terms energy: -123.833451
where:
bonds (distance) C4'-P energy: -23.009
bonds (distance) P-C4' energy: -29.001
flat angles C4'-P-C4' energy: -17.669
flat angles P-C4'-P energy: -18.243
tors. eta vs tors. theta energy: -35.910
Dist. restrs. and SS energy: 4.180 (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: 7
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -520.623721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.623721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.257945 (E_RNA)
where:
Base-Base interactions energy: -381.782
where: short stacking energy: -146.142
Base-Backbone interact. energy: 0.162
local terms energy: -140.637076
where:
bonds (distance) C4'-P energy: -23.999
bonds (distance) P-C4' energy: -28.252
flat angles C4'-P-C4' energy: -28.825
flat angles P-C4'-P energy: -21.800
tors. eta vs tors. theta energy: -37.761
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: 7, replica: 8
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -472.706902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.706902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.917068 (E_RNA)
where:
Base-Base interactions energy: -351.592
where: short stacking energy: -125.331
Base-Backbone interact. energy: -0.298
local terms energy: -127.027152
where:
bonds (distance) C4'-P energy: -23.337
bonds (distance) P-C4' energy: -24.835
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -16.233
tors. eta vs tors. theta energy: -32.189
Dist. restrs. and SS energy: 6.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -466.045675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.045675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.686325 (E_RNA)
where:
Base-Base interactions energy: -353.029
where: short stacking energy: -121.286
Base-Backbone interact. energy: -1.262
local terms energy: -117.395385
where:
bonds (distance) C4'-P energy: -23.379
bonds (distance) P-C4' energy: -20.713
flat angles C4'-P-C4' energy: -19.351
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -31.925
Dist. restrs. and SS energy: 5.641 (S_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: 17
Temperature: 1.300000
Total energy: -423.888701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.888701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.171460 (E_RNA)
where:
Base-Base interactions energy: -318.605
where: short stacking energy: -128.050
Base-Backbone interact. energy: -0.184
local terms energy: -115.381914
where:
bonds (distance) C4'-P energy: -11.256
bonds (distance) P-C4' energy: -27.738
flat angles C4'-P-C4' energy: -20.585
flat angles P-C4'-P energy: -20.835
tors. eta vs tors. theta energy: -34.968
Dist. restrs. and SS energy: 10.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -417.052351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.052351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.444677 (E_RNA)
where:
Base-Base interactions energy: -317.576
where: short stacking energy: -119.526
Base-Backbone interact. energy: 1.487
local terms energy: -107.355660
where:
bonds (distance) C4'-P energy: -25.606
bonds (distance) P-C4' energy: -20.790
flat angles C4'-P-C4' energy: -19.230
flat angles P-C4'-P energy: -12.867
tors. eta vs tors. theta energy: -28.862
Dist. restrs. and SS energy: 6.392 (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: 10
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -535.002832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.002832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.434171 (E_RNA)
where:
Base-Base interactions energy: -386.327
where: short stacking energy: -141.849
Base-Backbone interact. energy: 1.214
local terms energy: -152.321701
where:
bonds (distance) C4'-P energy: -28.749
bonds (distance) P-C4' energy: -32.204
flat angles C4'-P-C4' energy: -28.429
flat angles P-C4'-P energy: -21.853
tors. eta vs tors. theta energy: -41.087
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: 2, replica: 5
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -558.746855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.746855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.331823 (E_RNA)
where:
Base-Base interactions energy: -405.803
where: short stacking energy: -146.773
Base-Backbone interact. energy: -0.146
local terms energy: -153.383171
where:
bonds (distance) C4'-P energy: -28.259
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -24.928
tors. eta vs tors. theta energy: -41.834
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -529.794758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.794758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.198738 (E_RNA)
where:
Base-Base interactions energy: -394.900
where: short stacking energy: -147.330
Base-Backbone interact. energy: 0.236
local terms energy: -137.534452
where:
bonds (distance) C4'-P energy: -27.745
bonds (distance) P-C4' energy: -28.620
flat angles C4'-P-C4' energy: -23.582
flat angles P-C4'-P energy: -18.691
tors. eta vs tors. theta energy: -38.896
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: 4, replica: 9
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -532.828177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.828177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.296723 (E_RNA)
where:
Base-Base interactions energy: -392.323
where: short stacking energy: -141.816
Base-Backbone interact. energy: -0.145
local terms energy: -140.828525
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -22.575
flat angles C4'-P-C4' energy: -26.222
flat angles P-C4'-P energy: -25.216
tors. eta vs tors. theta energy: -39.566
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: 5, replica: 7
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -531.457920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.457920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.967007 (E_RNA)
where:
Base-Base interactions energy: -393.619
where: short stacking energy: -148.063
Base-Backbone interact. energy: -0.008
local terms energy: -139.339546
where:
bonds (distance) C4'-P energy: -21.026
bonds (distance) P-C4' energy: -28.979
flat angles C4'-P-C4' energy: -31.998
flat angles P-C4'-P energy: -20.719
tors. eta vs tors. theta energy: -36.618
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: 6, replica: 3
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -482.259155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.259155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.329513 (E_RNA)
where:
Base-Base interactions energy: -359.451
where: short stacking energy: -137.739
Base-Backbone interact. energy: -0.397
local terms energy: -130.481954
where:
bonds (distance) C4'-P energy: -22.961
bonds (distance) P-C4' energy: -26.035
flat angles C4'-P-C4' energy: -27.443
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -33.941
Dist. restrs. and SS energy: 8.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -473.697858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.697858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.999532 (E_RNA)
where:
Base-Base interactions energy: -348.443
where: short stacking energy: -124.462
Base-Backbone interact. energy: -0.447
local terms energy: -132.109537
where:
bonds (distance) C4'-P energy: -19.956
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -27.568
flat angles P-C4'-P energy: -18.465
tors. eta vs tors. theta energy: -37.532
Dist. restrs. and SS energy: 7.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -467.237849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.237849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.994183 (E_RNA)
where:
Base-Base interactions energy: -338.463
where: short stacking energy: -119.868
Base-Backbone interact. energy: -0.502
local terms energy: -131.029126
where:
bonds (distance) C4'-P energy: -20.728
bonds (distance) P-C4' energy: -30.245
flat angles C4'-P-C4' energy: -27.581
flat angles P-C4'-P energy: -19.090
tors. eta vs tors. theta energy: -33.385
Dist. restrs. and SS energy: 2.756 (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: 4
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -436.899284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.899284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.709923 (E_RNA)
where:
Base-Base interactions energy: -307.870
where: short stacking energy: -104.724
Base-Backbone interact. energy: -0.630
local terms energy: -133.209708
where:
bonds (distance) C4'-P energy: -26.349
bonds (distance) P-C4' energy: -28.770
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -18.178
tors. eta vs tors. theta energy: -30.341
Dist. restrs. and SS energy: 4.811 (S_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: -443.458052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.458052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.090716 (E_RNA)
where:
Base-Base interactions energy: -327.074
where: short stacking energy: -126.230
Base-Backbone interact. energy: -0.110
local terms energy: -127.703597
where:
bonds (distance) C4'-P energy: -22.616
bonds (distance) P-C4' energy: -21.445
flat angles C4'-P-C4' energy: -29.763
flat angles P-C4'-P energy: -17.168
tors. eta vs tors. theta energy: -36.712
Dist. restrs. and SS energy: 10.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -538.583630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.583630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.246087 (E_RNA)
where:
Base-Base interactions energy: -390.993
where: short stacking energy: -149.302
Base-Backbone interact. energy: -0.435
local terms energy: -150.818253
where:
bonds (distance) C4'-P energy: -29.982
bonds (distance) P-C4' energy: -27.955
flat angles C4'-P-C4' energy: -27.554
flat angles P-C4'-P energy: -24.705
tors. eta vs tors. theta energy: -40.622
Dist. restrs. and SS energy: 3.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -563.491200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.491200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.630208 (E_RNA)
where:
Base-Base interactions energy: -417.816
where: short stacking energy: -152.032
Base-Backbone interact. energy: -0.189
local terms energy: -145.624465
where:
bonds (distance) C4'-P energy: -24.779
bonds (distance) P-C4' energy: -29.451
flat angles C4'-P-C4' energy: -30.404
flat angles P-C4'-P energy: -20.412
tors. eta vs tors. theta energy: -40.579
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -541.718636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.718636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.270688 (E_RNA)
where:
Base-Base interactions energy: -394.078
where: short stacking energy: -150.515
Base-Backbone interact. energy: -0.390
local terms energy: -150.802567
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -26.143
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -27.048
tors. eta vs tors. theta energy: -38.880
Dist. restrs. and SS energy: 3.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -525.412558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.412558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.235774 (E_RNA)
where:
Base-Base interactions energy: -393.496
where: short stacking energy: -148.603
Base-Backbone interact. energy: -0.011
local terms energy: -135.728927
where:
bonds (distance) C4'-P energy: -20.967
bonds (distance) P-C4' energy: -30.416
flat angles C4'-P-C4' energy: -22.682
flat angles P-C4'-P energy: -22.627
tors. eta vs tors. theta energy: -39.038
Dist. restrs. and SS energy: 3.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -534.196191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.196191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.701075 (E_RNA)
where:
Base-Base interactions energy: -394.451
where: short stacking energy: -154.178
Base-Backbone interact. energy: -0.004
local terms energy: -141.245851
where:
bonds (distance) C4'-P energy: -32.805
bonds (distance) P-C4' energy: -25.947
flat angles C4'-P-C4' energy: -25.515
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -37.230
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -492.973290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.973290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.171118 (E_RNA)
where:
Base-Base interactions energy: -361.234
where: short stacking energy: -140.309
Base-Backbone interact. energy: -0.501
local terms energy: -137.436373
where:
bonds (distance) C4'-P energy: -26.338
bonds (distance) P-C4' energy: -20.974
flat angles C4'-P-C4' energy: -31.167
flat angles P-C4'-P energy: -21.547
tors. eta vs tors. theta energy: -37.410
Dist. restrs. and SS energy: 6.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -475.606660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.606660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.163544 (E_RNA)
where:
Base-Base interactions energy: -361.135
where: short stacking energy: -131.938
Base-Backbone interact. energy: -0.858
local terms energy: -116.170599
where:
bonds (distance) C4'-P energy: -21.663
bonds (distance) P-C4' energy: -25.531
flat angles C4'-P-C4' energy: -21.016
flat angles P-C4'-P energy: -15.883
tors. eta vs tors. theta energy: -32.077
Dist. restrs. and SS energy: 2.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -426.012964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.012964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.807299 (E_RNA)
where:
Base-Base interactions energy: -314.708
where: short stacking energy: -116.802
Base-Backbone interact. energy: 0.548
local terms energy: -118.646956
where:
bonds (distance) C4'-P energy: -19.541
bonds (distance) P-C4' energy: -20.053
flat angles C4'-P-C4' energy: -25.332
flat angles P-C4'-P energy: -22.675
tors. eta vs tors. theta energy: -31.045
Dist. restrs. and SS energy: 6.794 (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: 8
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -454.496806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.496806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.321019 (E_RNA)
where:
Base-Base interactions energy: -334.626
where: short stacking energy: -119.584
Base-Backbone interact. energy: -0.738
local terms energy: -120.956678
where:
bonds (distance) C4'-P energy: -18.541
bonds (distance) P-C4' energy: -26.901
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -10.164
tors. eta vs tors. theta energy: -34.016
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: 10, replica: 2
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -455.027399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.027399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.047406 (E_RNA)
where:
Base-Base interactions energy: -354.119
where: short stacking energy: -134.913
Base-Backbone interact. energy: -1.445
local terms energy: -111.648517
where:
bonds (distance) C4'-P energy: -18.844
bonds (distance) P-C4' energy: -23.648
flat angles C4'-P-C4' energy: -18.002
flat angles P-C4'-P energy: -14.049
tors. eta vs tors. theta energy: -37.106
Dist. restrs. and SS energy: 12.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -576.559583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.559583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.056979 (E_RNA)
where:
Base-Base interactions energy: -422.924
where: short stacking energy: -155.381
Base-Backbone interact. energy: -0.242
local terms energy: -153.891107
where:
bonds (distance) C4'-P energy: -26.404
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -32.845
flat angles P-C4'-P energy: -25.247
tors. eta vs tors. theta energy: -41.934
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -534.088063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.088063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.302424 (E_RNA)
where:
Base-Base interactions energy: -387.507
where: short stacking energy: -144.989
Base-Backbone interact. energy: -0.919
local terms energy: -151.876594
where:
bonds (distance) C4'-P energy: -25.030
bonds (distance) P-C4' energy: -32.710
flat angles C4'-P-C4' energy: -28.115
flat angles P-C4'-P energy: -24.707
tors. eta vs tors. theta energy: -41.315
Dist. restrs. and SS energy: 6.214 (S_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: 20
Temperature: 1.000000
Total energy: -552.036034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.036034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.584272 (E_RNA)
where:
Base-Base interactions energy: -408.246
where: short stacking energy: -154.699
Base-Backbone interact. energy: -0.383
local terms energy: -145.955741
where:
bonds (distance) C4'-P energy: -26.408
bonds (distance) P-C4' energy: -30.176
flat angles C4'-P-C4' energy: -22.413
flat angles P-C4'-P energy: -22.489
tors. eta vs tors. theta energy: -44.469
Dist. restrs. and SS energy: 2.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -533.655159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.655159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.445390 (E_RNA)
where:
Base-Base interactions energy: -392.149
where: short stacking energy: -144.254
Base-Backbone interact. energy: -0.037
local terms energy: -144.258843
where:
bonds (distance) C4'-P energy: -20.827
bonds (distance) P-C4' energy: -28.023
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -24.462
tors. eta vs tors. theta energy: -40.943
Dist. restrs. and SS energy: 2.790 (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: 7
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -523.922759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.922759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.948946 (E_RNA)
where:
Base-Base interactions energy: -385.896
where: short stacking energy: -142.994
Base-Backbone interact. energy: -0.904
local terms energy: -139.149670
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -22.577
flat angles C4'-P-C4' energy: -28.323
flat angles P-C4'-P energy: -20.668
tors. eta vs tors. theta energy: -42.623
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -498.788003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.788003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.702191 (E_RNA)
where:
Base-Base interactions energy: -368.996
where: short stacking energy: -136.734
Base-Backbone interact. energy: -0.360
local terms energy: -132.345628
where:
bonds (distance) C4'-P energy: -23.615
bonds (distance) P-C4' energy: -31.063
flat angles C4'-P-C4' energy: -24.645
flat angles P-C4'-P energy: -14.677
tors. eta vs tors. theta energy: -38.345
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: 7, replica: 3
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -467.400071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.400071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.267015 (E_RNA)
where:
Base-Base interactions energy: -347.459
where: short stacking energy: -130.227
Base-Backbone interact. energy: -0.649
local terms energy: -123.158841
where:
bonds (distance) C4'-P energy: -18.520
bonds (distance) P-C4' energy: -33.585
flat angles C4'-P-C4' energy: -22.903
flat angles P-C4'-P energy: -15.262
tors. eta vs tors. theta energy: -32.889
Dist. restrs. and SS energy: 3.867 (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: 20
Temperature: 1.250000
Total energy: -425.197737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.197737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.681738 (E_RNA)
where:
Base-Base interactions energy: -314.724
where: short stacking energy: -116.881
Base-Backbone interact. energy: -0.407
local terms energy: -117.550883
where:
bonds (distance) C4'-P energy: -19.736
bonds (distance) P-C4' energy: -28.992
flat angles C4'-P-C4' energy: -23.448
flat angles P-C4'-P energy: -11.780
tors. eta vs tors. theta energy: -33.595
Dist. restrs. and SS energy: 7.484 (S_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: 20
Temperature: 1.300000
Total energy: -465.596377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.596377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.854694 (E_RNA)
where:
Base-Base interactions energy: -350.578
where: short stacking energy: -126.855
Base-Backbone interact. energy: -0.452
local terms energy: -116.824073
where:
bonds (distance) C4'-P energy: -23.387
bonds (distance) P-C4' energy: -24.070
flat angles C4'-P-C4' energy: -22.905
flat angles P-C4'-P energy: -12.387
tors. eta vs tors. theta energy: -34.076
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: 10, replica: 2
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -453.567169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.567169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.419354 (E_RNA)
where:
Base-Base interactions energy: -338.803
where: short stacking energy: -123.341
Base-Backbone interact. energy: -0.489
local terms energy: -120.126697
where:
bonds (distance) C4'-P energy: -15.653
bonds (distance) P-C4' energy: -31.667
flat angles C4'-P-C4' energy: -20.633
flat angles P-C4'-P energy: -17.243
tors. eta vs tors. theta energy: -34.930
Dist. restrs. and SS energy: 5.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -571.544715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.544715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.935601 (E_RNA)
where:
Base-Base interactions energy: -422.036
where: short stacking energy: -156.846
Base-Backbone interact. energy: -0.765
local terms energy: -149.134753
where:
bonds (distance) C4'-P energy: -25.422
bonds (distance) P-C4' energy: -30.545
flat angles C4'-P-C4' energy: -29.777
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -41.142
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: -556.106059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.106059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.652977 (E_RNA)
where:
Base-Base interactions energy: -411.359
where: short stacking energy: -148.280
Base-Backbone interact. energy: 0.421
local terms energy: -148.714825
where:
bonds (distance) C4'-P energy: -26.763
bonds (distance) P-C4' energy: -30.411
flat angles C4'-P-C4' energy: -27.756
flat angles P-C4'-P energy: -21.968
tors. eta vs tors. theta energy: -41.817
Dist. restrs. and SS energy: 3.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -517.075652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.075652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.176655 (E_RNA)
where:
Base-Base interactions energy: -382.809
where: short stacking energy: -138.402
Base-Backbone interact. energy: -1.096
local terms energy: -137.272032
where:
bonds (distance) C4'-P energy: -24.854
bonds (distance) P-C4' energy: -22.600
flat angles C4'-P-C4' energy: -27.021
flat angles P-C4'-P energy: -25.649
tors. eta vs tors. theta energy: -37.149
Dist. restrs. and SS energy: 4.101 (S_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: -531.398763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.398763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.113191 (E_RNA)
where:
Base-Base interactions energy: -383.145
where: short stacking energy: -142.303
Base-Backbone interact. energy: -0.352
local terms energy: -150.615981
where:
bonds (distance) C4'-P energy: -26.997
bonds (distance) P-C4' energy: -28.605
flat angles C4'-P-C4' energy: -33.588
flat angles P-C4'-P energy: -21.932
tors. eta vs tors. theta energy: -39.494
Dist. restrs. and SS energy: 2.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -535.132796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.132796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.134510 (E_RNA)
where:
Base-Base interactions energy: -399.248
where: short stacking energy: -148.551
Base-Backbone interact. energy: -0.009
local terms energy: -136.876944
where:
bonds (distance) C4'-P energy: -29.047
bonds (distance) P-C4' energy: -25.378
flat angles C4'-P-C4' energy: -22.588
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -38.587
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: 6, replica: 6
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -504.430184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.430184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.908961 (E_RNA)
where:
Base-Base interactions energy: -380.589
where: short stacking energy: -138.092
Base-Backbone interact. energy: -0.126
local terms energy: -126.193982
where:
bonds (distance) C4'-P energy: -27.510
bonds (distance) P-C4' energy: -15.466
flat angles C4'-P-C4' energy: -23.344
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -39.323
Dist. restrs. and SS energy: 2.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -487.922108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.922108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.389844 (E_RNA)
where:
Base-Base interactions energy: -364.675
where: short stacking energy: -131.243
Base-Backbone interact. energy: -0.964
local terms energy: -127.919890
where:
bonds (distance) C4'-P energy: -20.099
bonds (distance) P-C4' energy: -24.142
flat angles C4'-P-C4' energy: -24.632
flat angles P-C4'-P energy: -22.489
tors. eta vs tors. theta energy: -36.559
Dist. restrs. and SS energy: 5.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -459.630440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.630440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.991822 (E_RNA)
where:
Base-Base interactions energy: -342.497
where: short stacking energy: -123.967
Base-Backbone interact. energy: -0.236
local terms energy: -121.258825
where:
bonds (distance) C4'-P energy: -25.514
bonds (distance) P-C4' energy: -22.423
flat angles C4'-P-C4' energy: -26.575
flat angles P-C4'-P energy: -14.848
tors. eta vs tors. theta energy: -31.899
Dist. restrs. and SS energy: 4.361 (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: 4
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -439.002171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.002171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.619207 (E_RNA)
where:
Base-Base interactions energy: -323.731
where: short stacking energy: -126.741
Base-Backbone interact. energy: -0.141
local terms energy: -122.747213
where:
bonds (distance) C4'-P energy: -28.031
bonds (distance) P-C4' energy: -20.869
flat angles C4'-P-C4' energy: -21.905
flat angles P-C4'-P energy: -19.167
tors. eta vs tors. theta energy: -32.774
Dist. restrs. and SS energy: 7.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -450.701556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.701556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.488140 (E_RNA)
where:
Base-Base interactions energy: -332.914
where: short stacking energy: -124.973
Base-Backbone interact. energy: -0.391
local terms energy: -123.182270
where:
bonds (distance) C4'-P energy: -23.462
bonds (distance) P-C4' energy: -16.748
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -16.259
tors. eta vs tors. theta energy: -40.020
Dist. restrs. and SS energy: 5.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -560.886422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.886422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.156963 (E_RNA)
where:
Base-Base interactions energy: -423.553
where: short stacking energy: -156.904
Base-Backbone interact. energy: -0.332
local terms energy: -139.272475
where:
bonds (distance) C4'-P energy: -23.373
bonds (distance) P-C4' energy: -28.525
flat angles C4'-P-C4' energy: -25.663
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -41.179
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: 2, replica: 5
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -584.724004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.724004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.041400 (E_RNA)
where:
Base-Base interactions energy: -430.163
where: short stacking energy: -155.853
Base-Backbone interact. energy: -0.697
local terms energy: -154.181534
where:
bonds (distance) C4'-P energy: -27.791
bonds (distance) P-C4' energy: -33.398
flat angles C4'-P-C4' energy: -28.529
flat angles P-C4'-P energy: -20.813
tors. eta vs tors. theta energy: -43.650
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -543.759278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.759278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.273537 (E_RNA)
where:
Base-Base interactions energy: -400.267
where: short stacking energy: -153.720
Base-Backbone interact. energy: 1.303
local terms energy: -146.309346
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -32.216
flat angles C4'-P-C4' energy: -27.101
flat angles P-C4'-P energy: -19.004
tors. eta vs tors. theta energy: -40.755
Dist. restrs. and SS energy: 1.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -501.161345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.161345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.839119 (E_RNA)
where:
Base-Base interactions energy: -367.408
where: short stacking energy: -131.882
Base-Backbone interact. energy: -0.494
local terms energy: -136.937639
where:
bonds (distance) C4'-P energy: -26.318
bonds (distance) P-C4' energy: -33.759
flat angles C4'-P-C4' energy: -25.131
flat angles P-C4'-P energy: -14.870
tors. eta vs tors. theta energy: -36.860
Dist. restrs. and SS energy: 3.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -530.008333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.008333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.651722 (E_RNA)
where:
Base-Base interactions energy: -385.979
where: short stacking energy: -142.556
Base-Backbone interact. energy: -0.001
local terms energy: -145.671609
where:
bonds (distance) C4'-P energy: -20.194
bonds (distance) P-C4' energy: -33.482
flat angles C4'-P-C4' energy: -31.514
flat angles P-C4'-P energy: -20.123
tors. eta vs tors. theta energy: -40.360
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -521.235561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.235561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.017464 (E_RNA)
where:
Base-Base interactions energy: -388.883
where: short stacking energy: -145.374
Base-Backbone interact. energy: 0.936
local terms energy: -137.070619
where:
bonds (distance) C4'-P energy: -24.363
bonds (distance) P-C4' energy: -28.717
flat angles C4'-P-C4' energy: -22.585
flat angles P-C4'-P energy: -20.476
tors. eta vs tors. theta energy: -40.931
Dist. restrs. and SS energy: 3.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -480.936722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.936722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.984272 (E_RNA)
where:
Base-Base interactions energy: -346.802
where: short stacking energy: -119.963
Base-Backbone interact. energy: -1.723
local terms energy: -134.458800
where:
bonds (distance) C4'-P energy: -28.934
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -29.091
flat angles P-C4'-P energy: -21.962
tors. eta vs tors. theta energy: -30.585
Dist. restrs. and SS energy: 2.048 (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: 3
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -466.507399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.507399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.275752 (E_RNA)
where:
Base-Base interactions energy: -343.872
where: short stacking energy: -126.574
Base-Backbone interact. energy: -0.631
local terms energy: -125.773272
where:
bonds (distance) C4'-P energy: -24.215
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -20.334
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -31.074
Dist. restrs. and SS energy: 3.768 (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: 2
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -452.715609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.715609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.544553 (E_RNA)
where:
Base-Base interactions energy: -330.397
where: short stacking energy: -120.929
Base-Backbone interact. energy: -0.266
local terms energy: -131.882049
where:
bonds (distance) C4'-P energy: -27.002
bonds (distance) P-C4' energy: -27.598
flat angles C4'-P-C4' energy: -27.337
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -31.679
Dist. restrs. and SS energy: 9.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -413.462003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.462003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.944703 (E_RNA)
where:
Base-Base interactions energy: -302.519
where: short stacking energy: -112.217
Base-Backbone interact. energy: -0.756
local terms energy: -114.669813
where:
bonds (distance) C4'-P energy: -20.394
bonds (distance) P-C4' energy: -23.444
flat angles C4'-P-C4' energy: -28.827
flat angles P-C4'-P energy: -11.746
tors. eta vs tors. theta energy: -30.258
Dist. restrs. and SS energy: 4.483 (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: 1
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -561.823521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.823521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.799454 (E_RNA)
where:
Base-Base interactions energy: -412.800
where: short stacking energy: -158.100
Base-Backbone interact. energy: 0.993
local terms energy: -152.993319
where:
bonds (distance) C4'-P energy: -24.062
bonds (distance) P-C4' energy: -35.728
flat angles C4'-P-C4' energy: -19.969
flat angles P-C4'-P energy: -28.680
tors. eta vs tors. theta energy: -44.555
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: 2, replica: 5
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -581.135358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.135358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.462451 (E_RNA)
where:
Base-Base interactions energy: -426.909
where: short stacking energy: -160.725
Base-Backbone interact. energy: -0.330
local terms energy: -154.224257
where:
bonds (distance) C4'-P energy: -31.861
bonds (distance) P-C4' energy: -27.021
flat angles C4'-P-C4' energy: -30.646
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -43.276
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -542.207206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.207206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.447207 (E_RNA)
where:
Base-Base interactions energy: -394.036
where: short stacking energy: -143.522
Base-Backbone interact. energy: -0.158
local terms energy: -151.253547
where:
bonds (distance) C4'-P energy: -30.925
bonds (distance) P-C4' energy: -26.215
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -23.294
tors. eta vs tors. theta energy: -39.503
Dist. restrs. and SS energy: 3.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -543.537880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.537880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.408855 (E_RNA)
where:
Base-Base interactions energy: -397.721
where: short stacking energy: -144.726
Base-Backbone interact. energy: -0.055
local terms energy: -146.632924
where:
bonds (distance) C4'-P energy: -25.424
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -33.107
flat angles P-C4'-P energy: -21.720
tors. eta vs tors. theta energy: -41.392
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: 10
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -504.681241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.681241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.116152 (E_RNA)
where:
Base-Base interactions energy: -372.021
where: short stacking energy: -145.739
Base-Backbone interact. energy: 0.412
local terms energy: -142.507362
where:
bonds (distance) C4'-P energy: -26.898
bonds (distance) P-C4' energy: -28.978
flat angles C4'-P-C4' energy: -26.930
flat angles P-C4'-P energy: -20.611
tors. eta vs tors. theta energy: -39.091
Dist. restrs. and SS energy: 9.435 (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: 23
Temperature: 1.150000
Total energy: -511.745113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.745113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.781541 (E_RNA)
where:
Base-Base interactions energy: -371.365
where: short stacking energy: -144.806
Base-Backbone interact. energy: -0.935
local terms energy: -143.481846
where:
bonds (distance) C4'-P energy: -29.008
bonds (distance) P-C4' energy: -26.686
flat angles C4'-P-C4' energy: -26.419
flat angles P-C4'-P energy: -23.329
tors. eta vs tors. theta energy: -38.040
Dist. restrs. and SS energy: 4.036 (S_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: 23
Temperature: 1.200000
Total energy: -482.874443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.874443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.464252 (E_RNA)
where:
Base-Base interactions energy: -355.025
where: short stacking energy: -132.037
Base-Backbone interact. energy: 0.866
local terms energy: -131.306180
where:
bonds (distance) C4'-P energy: -24.190
bonds (distance) P-C4' energy: -30.184
flat angles C4'-P-C4' energy: -26.250
flat angles P-C4'-P energy: -18.048
tors. eta vs tors. theta energy: -32.633
Dist. restrs. and SS energy: 2.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -448.710990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.710990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.263835 (E_RNA)
where:
Base-Base interactions energy: -337.497
where: short stacking energy: -135.377
Base-Backbone interact. energy: -0.389
local terms energy: -119.377971
where:
bonds (distance) C4'-P energy: -16.988
bonds (distance) P-C4' energy: -24.767
flat angles C4'-P-C4' energy: -22.690
flat angles P-C4'-P energy: -18.598
tors. eta vs tors. theta energy: -36.336
Dist. restrs. and SS energy: 8.553 (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: 2
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -456.813335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.813335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.397062 (E_RNA)
where:
Base-Base interactions energy: -346.760
where: short stacking energy: -129.311
Base-Backbone interact. energy: -0.704
local terms energy: -115.932346
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -26.705
flat angles C4'-P-C4' energy: -19.303
flat angles P-C4'-P energy: -7.717
tors. eta vs tors. theta energy: -36.089
Dist. restrs. and SS energy: 6.584 (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: 23
Temperature: 1.350000
Total energy: -408.464159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.464159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.096957 (E_RNA)
where:
Base-Base interactions energy: -306.811
where: short stacking energy: -119.644
Base-Backbone interact. energy: -0.714
local terms energy: -115.572031
where:
bonds (distance) C4'-P energy: -20.351
bonds (distance) P-C4' energy: -20.679
flat angles C4'-P-C4' energy: -26.889
flat angles P-C4'-P energy: -12.891
tors. eta vs tors. theta energy: -34.761
Dist. restrs. and SS energy: 14.633 (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: 5
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -595.166666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.166666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.265479 (E_RNA)
where:
Base-Base interactions energy: -439.030
where: short stacking energy: -159.856
Base-Backbone interact. energy: -0.406
local terms energy: -155.828815
where:
bonds (distance) C4'-P energy: -30.981
bonds (distance) P-C4' energy: -29.147
flat angles C4'-P-C4' energy: -28.610
flat angles P-C4'-P energy: -23.972
tors. eta vs tors. theta energy: -43.117
Dist. restrs. and SS energy: 0.099 (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: 24
Temperature: 0.950000
Total energy: -555.620430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.620430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.735687 (E_RNA)
where:
Base-Base interactions energy: -406.529
where: short stacking energy: -153.796
Base-Backbone interact. energy: -0.252
local terms energy: -151.954588
where:
bonds (distance) C4'-P energy: -26.005
bonds (distance) P-C4' energy: -28.941
flat angles C4'-P-C4' energy: -26.529
flat angles P-C4'-P energy: -24.919
tors. eta vs tors. theta energy: -45.561
Dist. restrs. and SS energy: 3.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -553.146804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.146804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.353878 (E_RNA)
where:
Base-Base interactions energy: -414.070
where: short stacking energy: -151.963
Base-Backbone interact. energy: 0.042
local terms energy: -139.326433
where:
bonds (distance) C4'-P energy: -18.314
bonds (distance) P-C4' energy: -26.963
flat angles C4'-P-C4' energy: -30.991
flat angles P-C4'-P energy: -22.974
tors. eta vs tors. theta energy: -40.085
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -534.177142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.177142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.056995 (E_RNA)
where:
Base-Base interactions energy: -392.275
where: short stacking energy: -139.623
Base-Backbone interact. energy: -0.617
local terms energy: -143.164598
where:
bonds (distance) C4'-P energy: -23.044
bonds (distance) P-C4' energy: -31.178
flat angles C4'-P-C4' energy: -33.131
flat angles P-C4'-P energy: -18.223
tors. eta vs tors. theta energy: -37.589
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: 5, replica: 6
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -517.459534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.459534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.776830 (E_RNA)
where:
Base-Base interactions energy: -383.962
where: short stacking energy: -147.090
Base-Backbone interact. energy: -0.350
local terms energy: -140.464825
where:
bonds (distance) C4'-P energy: -22.199
bonds (distance) P-C4' energy: -31.412
flat angles C4'-P-C4' energy: -27.100
flat angles P-C4'-P energy: -19.649
tors. eta vs tors. theta energy: -40.105
Dist. restrs. and SS energy: 7.317 (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: 10
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -482.376731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.376731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.203565 (E_RNA)
where:
Base-Base interactions energy: -355.611
where: short stacking energy: -137.056
Base-Backbone interact. energy: -0.220
local terms energy: -133.372590
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -20.748
flat angles C4'-P-C4' energy: -28.210
flat angles P-C4'-P energy: -20.226
tors. eta vs tors. theta energy: -37.837
Dist. restrs. and SS energy: 6.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -468.555274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.555274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.687463 (E_RNA)
where:
Base-Base interactions energy: -362.815
where: short stacking energy: -132.188
Base-Backbone interact. energy: -0.312
local terms energy: -107.560341
where:
bonds (distance) C4'-P energy: -17.267
bonds (distance) P-C4' energy: -27.407
flat angles C4'-P-C4' energy: -21.956
flat angles P-C4'-P energy: -7.979
tors. eta vs tors. theta energy: -32.952
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -464.841162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.841162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.198456 (E_RNA)
where:
Base-Base interactions energy: -360.700
where: short stacking energy: -132.797
Base-Backbone interact. energy: 5.750
local terms energy: -113.248001
where:
bonds (distance) C4'-P energy: -12.810
bonds (distance) P-C4' energy: -22.462
flat angles C4'-P-C4' energy: -27.062
flat angles P-C4'-P energy: -18.761
tors. eta vs tors. theta energy: -32.154
Dist. restrs. and SS energy: 3.357 (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: 24
Temperature: 1.300000
Total energy: -474.899102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.899102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.623742 (E_RNA)
where:
Base-Base interactions energy: -343.618
where: short stacking energy: -127.769
Base-Backbone interact. energy: -0.525
local terms energy: -135.481091
where:
bonds (distance) C4'-P energy: -27.923
bonds (distance) P-C4' energy: -31.102
flat angles C4'-P-C4' energy: -25.907
flat angles P-C4'-P energy: -13.545
tors. eta vs tors. theta energy: -37.004
Dist. restrs. and SS energy: 4.725 (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: 4
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -403.309992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.309992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.070072 (E_RNA)
where:
Base-Base interactions energy: -288.644
where: short stacking energy: -109.289
Base-Backbone interact. energy: -0.766
local terms energy: -121.659570
where:
bonds (distance) C4'-P energy: -20.917
bonds (distance) P-C4' energy: -20.979
flat angles C4'-P-C4' energy: -29.921
flat angles P-C4'-P energy: -19.218
tors. eta vs tors. theta energy: -30.626
Dist. restrs. and SS energy: 7.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -583.240215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.240215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.368709 (E_RNA)
where:
Base-Base interactions energy: -431.903
where: short stacking energy: -156.373
Base-Backbone interact. energy: -0.649
local terms energy: -150.817490
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -26.951
flat angles C4'-P-C4' energy: -26.693
flat angles P-C4'-P energy: -24.415
tors. eta vs tors. theta energy: -44.668
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -566.091717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.091717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.408668 (E_RNA)
where:
Base-Base interactions energy: -416.166
where: short stacking energy: -146.129
Base-Backbone interact. energy: -0.015
local terms energy: -150.228316
where:
bonds (distance) C4'-P energy: -27.109
bonds (distance) P-C4' energy: -29.892
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -20.505
tors. eta vs tors. theta energy: -41.426
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -562.903981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.903981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.869941 (E_RNA)
where:
Base-Base interactions energy: -414.501
where: short stacking energy: -149.852
Base-Backbone interact. energy: -0.166
local terms energy: -149.203311
where:
bonds (distance) C4'-P energy: -30.694
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -23.542
flat angles P-C4'-P energy: -21.912
tors. eta vs tors. theta energy: -43.425
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: 25
Temperature: 1.050000
Total energy: -539.129091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.129091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.275597 (E_RNA)
where:
Base-Base interactions energy: -402.160
where: short stacking energy: -155.656
Base-Backbone interact. energy: 0.052
local terms energy: -138.166808
where:
bonds (distance) C4'-P energy: -22.781
bonds (distance) P-C4' energy: -28.797
flat angles C4'-P-C4' energy: -29.240
flat angles P-C4'-P energy: -16.471
tors. eta vs tors. theta energy: -40.877
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -518.958464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.958464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.322754 (E_RNA)
where:
Base-Base interactions energy: -382.762
where: short stacking energy: -138.533
Base-Backbone interact. energy: -0.946
local terms energy: -136.614552
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -27.533
flat angles P-C4'-P energy: -20.509
tors. eta vs tors. theta energy: -38.532
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: 25
Temperature: 1.150000
Total energy: -473.680838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.680838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.990287 (E_RNA)
where:
Base-Base interactions energy: -344.557
where: short stacking energy: -130.324
Base-Backbone interact. energy: -1.524
local terms energy: -137.909553
where:
bonds (distance) C4'-P energy: -26.135
bonds (distance) P-C4' energy: -26.207
flat angles C4'-P-C4' energy: -31.397
flat angles P-C4'-P energy: -14.769
tors. eta vs tors. theta energy: -39.402
Dist. restrs. and SS energy: 10.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -472.259019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.259019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.503324 (E_RNA)
where:
Base-Base interactions energy: -345.203
where: short stacking energy: -126.540
Base-Backbone interact. energy: -0.892
local terms energy: -135.408971
where:
bonds (distance) C4'-P energy: -29.753
bonds (distance) P-C4' energy: -20.859
flat angles C4'-P-C4' energy: -32.139
flat angles P-C4'-P energy: -16.718
tors. eta vs tors. theta energy: -35.941
Dist. restrs. and SS energy: 9.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -467.649651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.649651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.469907 (E_RNA)
where:
Base-Base interactions energy: -345.384
where: short stacking energy: -127.080
Base-Backbone interact. energy: -0.610
local terms energy: -133.475409
where:
bonds (distance) C4'-P energy: -21.012
bonds (distance) P-C4' energy: -28.433
flat angles C4'-P-C4' energy: -29.158
flat angles P-C4'-P energy: -18.928
tors. eta vs tors. theta energy: -35.944
Dist. restrs. and SS energy: 11.820 (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: 8
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -454.986587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.986587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.631189 (E_RNA)
where:
Base-Base interactions energy: -334.728
where: short stacking energy: -124.737
Base-Backbone interact. energy: -0.169
local terms energy: -122.734696
where:
bonds (distance) C4'-P energy: -18.922
bonds (distance) P-C4' energy: -26.550
flat angles C4'-P-C4' energy: -24.818
flat angles P-C4'-P energy: -20.634
tors. eta vs tors. theta energy: -31.811
Dist. restrs. and SS energy: 2.645 (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: 4
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -382.186479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.186479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.797035 (E_RNA)
where:
Base-Base interactions energy: -283.822
where: short stacking energy: -99.354
Base-Backbone interact. energy: -0.176
local terms energy: -107.798220
where:
bonds (distance) C4'-P energy: -18.372
bonds (distance) P-C4' energy: -28.388
flat angles C4'-P-C4' energy: -23.215
flat angles P-C4'-P energy: -14.426
tors. eta vs tors. theta energy: -23.398
Dist. restrs. and SS energy: 9.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -586.425822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.425822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.540883 (E_RNA)
where:
Base-Base interactions energy: -426.121
where: short stacking energy: -154.190
Base-Backbone interact. energy: -0.530
local terms energy: -159.889110
where:
bonds (distance) C4'-P energy: -33.139
bonds (distance) P-C4' energy: -29.751
flat angles C4'-P-C4' energy: -30.595
flat angles P-C4'-P energy: -21.331
tors. eta vs tors. theta energy: -45.072
Dist. restrs. and SS energy: 0.115 (S_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: 26
Temperature: 0.950000
Total energy: -564.937787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.937787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.086161 (E_RNA)
where:
Base-Base interactions energy: -417.890
where: short stacking energy: -152.895
Base-Backbone interact. energy: -0.018
local terms energy: -147.178189
where:
bonds (distance) C4'-P energy: -22.598
bonds (distance) P-C4' energy: -33.112
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -16.606
tors. eta vs tors. theta energy: -41.754
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -548.286947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.286947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.576206 (E_RNA)
where:
Base-Base interactions energy: -401.828
where: short stacking energy: -152.489
Base-Backbone interact. energy: -0.357
local terms energy: -147.390799
where:
bonds (distance) C4'-P energy: -32.746
bonds (distance) P-C4' energy: -28.651
flat angles C4'-P-C4' energy: -31.494
flat angles P-C4'-P energy: -15.796
tors. eta vs tors. theta energy: -38.704
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -555.230814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.230814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.429267 (E_RNA)
where:
Base-Base interactions energy: -409.044
where: short stacking energy: -155.812
Base-Backbone interact. energy: -1.002
local terms energy: -147.383089
where:
bonds (distance) C4'-P energy: -27.603
bonds (distance) P-C4' energy: -25.585
flat angles C4'-P-C4' energy: -26.833
flat angles P-C4'-P energy: -23.070
tors. eta vs tors. theta energy: -44.292
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: 5, replica: 6
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -523.657957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.657957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.296872 (E_RNA)
where:
Base-Base interactions energy: -397.458
where: short stacking energy: -151.594
Base-Backbone interact. energy: 0.895
local terms energy: -131.734746
where:
bonds (distance) C4'-P energy: -17.125
bonds (distance) P-C4' energy: -27.235
flat angles C4'-P-C4' energy: -25.325
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -41.949
Dist. restrs. and SS energy: 4.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -478.678679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.678679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.866476 (E_RNA)
where:
Base-Base interactions energy: -352.563
where: short stacking energy: -136.536
Base-Backbone interact. energy: -0.648
local terms energy: -132.655578
where:
bonds (distance) C4'-P energy: -24.837
bonds (distance) P-C4' energy: -28.975
flat angles C4'-P-C4' energy: -18.646
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: -38.718
Dist. restrs. and SS energy: 7.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -478.043472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.043472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.144298 (E_RNA)
where:
Base-Base interactions energy: -360.333
where: short stacking energy: -133.192
Base-Backbone interact. energy: -0.336
local terms energy: -123.474909
where:
bonds (distance) C4'-P energy: -25.763
bonds (distance) P-C4' energy: -31.855
flat angles C4'-P-C4' energy: -17.135
flat angles P-C4'-P energy: -13.532
tors. eta vs tors. theta energy: -35.190
Dist. restrs. and SS energy: 6.101 (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: 3
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -452.761995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.761995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.625938 (E_RNA)
where:
Base-Base interactions energy: -323.667
where: short stacking energy: -122.992
Base-Backbone interact. energy: -0.676
local terms energy: -136.282757
where:
bonds (distance) C4'-P energy: -22.954
bonds (distance) P-C4' energy: -25.313
flat angles C4'-P-C4' energy: -28.983
flat angles P-C4'-P energy: -18.298
tors. eta vs tors. theta energy: -40.735
Dist. restrs. and SS energy: 7.864 (S_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: 26
Temperature: 1.300000
Total energy: -431.150227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.150227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.943417 (E_RNA)
where:
Base-Base interactions energy: -323.212
where: short stacking energy: -115.064
Base-Backbone interact. energy: -0.142
local terms energy: -114.590042
where:
bonds (distance) C4'-P energy: -23.120
bonds (distance) P-C4' energy: -25.584
flat angles C4'-P-C4' energy: -22.639
flat angles P-C4'-P energy: -9.845
tors. eta vs tors. theta energy: -33.403
Dist. restrs. and SS energy: 6.793 (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: 4
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -396.123691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.123691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.792828 (E_RNA)
where:
Base-Base interactions energy: -286.443
where: short stacking energy: -111.917
Base-Backbone interact. energy: 1.526
local terms energy: -118.876127
where:
bonds (distance) C4'-P energy: -22.792
bonds (distance) P-C4' energy: -17.898
flat angles C4'-P-C4' energy: -27.242
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -29.211
Dist. restrs. and SS energy: 7.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -591.935818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.935818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.053725 (E_RNA)
where:
Base-Base interactions energy: -430.617
where: short stacking energy: -158.797
Base-Backbone interact. energy: -0.595
local terms energy: -160.841018
where:
bonds (distance) C4'-P energy: -27.762
bonds (distance) P-C4' energy: -31.229
flat angles C4'-P-C4' energy: -33.127
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -44.091
Dist. restrs. and SS energy: 0.118 (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: 9
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -564.275009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.275009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.530633 (E_RNA)
where:
Base-Base interactions energy: -413.705
where: short stacking energy: -158.438
Base-Backbone interact. energy: -0.007
local terms energy: -150.818221
where:
bonds (distance) C4'-P energy: -24.542
bonds (distance) P-C4' energy: -30.244
flat angles C4'-P-C4' energy: -33.027
flat angles P-C4'-P energy: -22.923
tors. eta vs tors. theta energy: -40.082
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -551.544603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.544603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.674207 (E_RNA)
where:
Base-Base interactions energy: -407.375
where: short stacking energy: -147.473
Base-Backbone interact. energy: 2.481
local terms energy: -146.779267
where:
bonds (distance) C4'-P energy: -24.328
bonds (distance) P-C4' energy: -29.001
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -40.545
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -543.680438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.680438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.964968 (E_RNA)
where:
Base-Base interactions energy: -413.400
where: short stacking energy: -152.756
Base-Backbone interact. energy: -1.521
local terms energy: -134.044001
where:
bonds (distance) C4'-P energy: -31.286
bonds (distance) P-C4' energy: -20.062
flat angles C4'-P-C4' energy: -25.666
flat angles P-C4'-P energy: -17.219
tors. eta vs tors. theta energy: -39.811
Dist. restrs. and SS energy: 5.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -553.176052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.176052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.814281 (E_RNA)
where:
Base-Base interactions energy: -409.079
where: short stacking energy: -156.609
Base-Backbone interact. energy: -0.142
local terms energy: -144.593761
where:
bonds (distance) C4'-P energy: -28.484
bonds (distance) P-C4' energy: -25.418
flat angles C4'-P-C4' energy: -27.486
flat angles P-C4'-P energy: -20.944
tors. eta vs tors. theta energy: -42.263
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -479.818752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.818752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.084045 (E_RNA)
where:
Base-Base interactions energy: -350.656
where: short stacking energy: -136.720
Base-Backbone interact. energy: -0.567
local terms energy: -137.860427
where:
bonds (distance) C4'-P energy: -24.200
bonds (distance) P-C4' energy: -24.443
flat angles C4'-P-C4' energy: -29.031
flat angles P-C4'-P energy: -20.589
tors. eta vs tors. theta energy: -39.598
Dist. restrs. and SS energy: 9.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -460.182557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.182557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.329662 (E_RNA)
where:
Base-Base interactions energy: -350.093
where: short stacking energy: -134.795
Base-Backbone interact. energy: -0.529
local terms energy: -118.707063
where:
bonds (distance) C4'-P energy: -17.773
bonds (distance) P-C4' energy: -22.253
flat angles C4'-P-C4' energy: -27.666
flat angles P-C4'-P energy: -13.164
tors. eta vs tors. theta energy: -37.852
Dist. restrs. and SS energy: 9.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -449.977915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.977915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.457200 (E_RNA)
where:
Base-Base interactions energy: -326.768
where: short stacking energy: -130.129
Base-Backbone interact. energy: -0.307
local terms energy: -130.382384
where:
bonds (distance) C4'-P energy: -26.086
bonds (distance) P-C4' energy: -23.440
flat angles C4'-P-C4' energy: -23.739
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -35.000
Dist. restrs. and SS energy: 7.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -438.378249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.378249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.985983 (E_RNA)
where:
Base-Base interactions energy: -321.152
where: short stacking energy: -123.205
Base-Backbone interact. energy: -0.311
local terms energy: -122.773127
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -18.568
flat angles C4'-P-C4' energy: -26.861
flat angles P-C4'-P energy: -18.746
tors. eta vs tors. theta energy: -30.182
Dist. restrs. and SS energy: 5.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -398.049043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.049043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.032440 (E_RNA)
where:
Base-Base interactions energy: -309.705
where: short stacking energy: -118.148
Base-Backbone interact. energy: -0.543
local terms energy: -94.783990
where:
bonds (distance) C4'-P energy: -11.891
bonds (distance) P-C4' energy: -26.063
flat angles C4'-P-C4' energy: -18.563
flat angles P-C4'-P energy: -9.248
tors. eta vs tors. theta energy: -29.020
Dist. restrs. and SS energy: 6.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -587.101857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.101857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.188967 (E_RNA)
where:
Base-Base interactions energy: -431.294
where: short stacking energy: -160.301
Base-Backbone interact. energy: -0.020
local terms energy: -155.875109
where:
bonds (distance) C4'-P energy: -25.298
bonds (distance) P-C4' energy: -29.097
flat angles C4'-P-C4' energy: -28.760
flat angles P-C4'-P energy: -27.136
tors. eta vs tors. theta energy: -45.585
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -563.390016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.390016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.805789 (E_RNA)
where:
Base-Base interactions energy: -415.669
where: short stacking energy: -154.786
Base-Backbone interact. energy: 0.631
local terms energy: -148.767420
where:
bonds (distance) C4'-P energy: -28.757
bonds (distance) P-C4' energy: -29.829
flat angles C4'-P-C4' energy: -29.541
flat angles P-C4'-P energy: -20.644
tors. eta vs tors. theta energy: -39.996
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -532.673436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.673436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.307970 (E_RNA)
where:
Base-Base interactions energy: -388.745
where: short stacking energy: -145.462
Base-Backbone interact. energy: -0.326
local terms energy: -147.237304
where:
bonds (distance) C4'-P energy: -25.298
bonds (distance) P-C4' energy: -27.875
flat angles C4'-P-C4' energy: -26.146
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -44.759
Dist. restrs. and SS energy: 3.635 (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: 7
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -539.275329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.275329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.565368 (E_RNA)
where:
Base-Base interactions energy: -393.877
where: short stacking energy: -147.862
Base-Backbone interact. energy: -0.329
local terms energy: -146.359748
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -28.684
flat angles C4'-P-C4' energy: -31.683
flat angles P-C4'-P energy: -17.643
tors. eta vs tors. theta energy: -39.470
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: 5, replica: 1
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -551.798238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.798238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.263450 (E_RNA)
where:
Base-Base interactions energy: -413.685
where: short stacking energy: -151.681
Base-Backbone interact. energy: -0.347
local terms energy: -138.231552
where:
bonds (distance) C4'-P energy: -19.676
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -31.359
flat angles P-C4'-P energy: -18.343
tors. eta vs tors. theta energy: -41.418
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: 6, replica: 2
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -476.210925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.210925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.554629 (E_RNA)
where:
Base-Base interactions energy: -363.758
where: short stacking energy: -128.032
Base-Backbone interact. energy: -1.075
local terms energy: -120.721632
where:
bonds (distance) C4'-P energy: -15.360
bonds (distance) P-C4' energy: -23.815
flat angles C4'-P-C4' energy: -28.870
flat angles P-C4'-P energy: -15.766
tors. eta vs tors. theta energy: -36.910
Dist. restrs. and SS energy: 9.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -467.398005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.398005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.213655 (E_RNA)
where:
Base-Base interactions energy: -336.622
where: short stacking energy: -132.471
Base-Backbone interact. energy: -0.901
local terms energy: -139.690436
where:
bonds (distance) C4'-P energy: -22.472
bonds (distance) P-C4' energy: -29.449
flat angles C4'-P-C4' energy: -26.104
flat angles P-C4'-P energy: -24.475
tors. eta vs tors. theta energy: -37.190
Dist. restrs. and SS energy: 9.816 (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: 8
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -447.462925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.462925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.917663 (E_RNA)
where:
Base-Base interactions energy: -323.962
where: short stacking energy: -121.715
Base-Backbone interact. energy: 0.688
local terms energy: -131.643311
where:
bonds (distance) C4'-P energy: -19.065
bonds (distance) P-C4' energy: -30.028
flat angles C4'-P-C4' energy: -28.648
flat angles P-C4'-P energy: -20.243
tors. eta vs tors. theta energy: -33.659
Dist. restrs. and SS energy: 7.455 (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: 3
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -426.608829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.608829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.480342 (E_RNA)
where:
Base-Base interactions energy: -307.557
where: short stacking energy: -116.623
Base-Backbone interact. energy: -0.297
local terms energy: -128.625925
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -26.009
flat angles C4'-P-C4' energy: -23.660
flat angles P-C4'-P energy: -14.127
tors. eta vs tors. theta energy: -37.811
Dist. restrs. and SS energy: 9.872 (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: 4
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -401.743598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.743598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.006265 (E_RNA)
where:
Base-Base interactions energy: -287.239
where: short stacking energy: -103.901
Base-Backbone interact. energy: -0.317
local terms energy: -121.450346
where:
bonds (distance) C4'-P energy: -17.847
bonds (distance) P-C4' energy: -26.624
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -18.121
tors. eta vs tors. theta energy: -28.435
Dist. restrs. and SS energy: 7.263 (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: 5
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -585.014869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.014869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.670782 (E_RNA)
where:
Base-Base interactions energy: -423.603
where: short stacking energy: -160.856
Base-Backbone interact. energy: -0.353
local terms energy: -163.715034
where:
bonds (distance) C4'-P energy: -28.836
bonds (distance) P-C4' energy: -29.585
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -27.277
tors. eta vs tors. theta energy: -46.255
Dist. restrs. and SS energy: 2.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -565.212691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.212691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.391531 (E_RNA)
where:
Base-Base interactions energy: -419.287
where: short stacking energy: -155.538
Base-Backbone interact. energy: -0.600
local terms energy: -145.504466
where:
bonds (distance) C4'-P energy: -27.683
bonds (distance) P-C4' energy: -25.736
flat angles C4'-P-C4' energy: -28.750
flat angles P-C4'-P energy: -23.370
tors. eta vs tors. theta energy: -39.966
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -538.375887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.375887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.939010 (E_RNA)
where:
Base-Base interactions energy: -390.868
where: short stacking energy: -147.850
Base-Backbone interact. energy: -0.960
local terms energy: -149.110987
where:
bonds (distance) C4'-P energy: -21.196
bonds (distance) P-C4' energy: -30.633
flat angles C4'-P-C4' energy: -28.277
flat angles P-C4'-P energy: -23.911
tors. eta vs tors. theta energy: -45.093
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: 4, replica: 1
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -566.426792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.426792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.819726 (E_RNA)
where:
Base-Base interactions energy: -418.988
where: short stacking energy: -158.113
Base-Backbone interact. energy: -0.111
local terms energy: -147.720853
where:
bonds (distance) C4'-P energy: -27.402
bonds (distance) P-C4' energy: -25.273
flat angles C4'-P-C4' energy: -27.566
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -44.369
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: 7
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -532.266169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.266169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.771223 (E_RNA)
where:
Base-Base interactions energy: -401.953
where: short stacking energy: -147.099
Base-Backbone interact. energy: 1.014
local terms energy: -132.832296
where:
bonds (distance) C4'-P energy: -23.027
bonds (distance) P-C4' energy: -22.235
flat angles C4'-P-C4' energy: -27.936
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -38.666
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -479.531413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.531413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.687094 (E_RNA)
where:
Base-Base interactions energy: -374.565
where: short stacking energy: -141.689
Base-Backbone interact. energy: -0.822
local terms energy: -113.134145
where:
bonds (distance) C4'-P energy: -23.629
bonds (distance) P-C4' energy: -22.641
flat angles C4'-P-C4' energy: -17.570
flat angles P-C4'-P energy: -10.366
tors. eta vs tors. theta energy: -38.928
Dist. restrs. and SS energy: 8.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -474.264591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.264591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.616162 (E_RNA)
where:
Base-Base interactions energy: -353.461
where: short stacking energy: -139.641
Base-Backbone interact. energy: 1.096
local terms energy: -128.251541
where:
bonds (distance) C4'-P energy: -25.693
bonds (distance) P-C4' energy: -24.231
flat angles C4'-P-C4' energy: -21.783
flat angles P-C4'-P energy: -20.807
tors. eta vs tors. theta energy: -35.737
Dist. restrs. and SS energy: 6.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -441.988993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.988993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.219845 (E_RNA)
where:
Base-Base interactions energy: -337.020
where: short stacking energy: -126.380
Base-Backbone interact. energy: -1.018
local terms energy: -109.409544
where:
bonds (distance) C4'-P energy: -21.744
bonds (distance) P-C4' energy: -23.226
flat angles C4'-P-C4' energy: -19.584
flat angles P-C4'-P energy: -12.012
tors. eta vs tors. theta energy: -32.843
Dist. restrs. and SS energy: 3.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.228 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -434.321473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.321473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.894696 (E_RNA)
where:
Base-Base interactions energy: -315.225
where: short stacking energy: -101.873
Base-Backbone interact. energy: -0.279
local terms energy: -123.390748
where:
bonds (distance) C4'-P energy: -22.027
bonds (distance) P-C4' energy: -26.770
flat angles C4'-P-C4' energy: -19.219
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -34.834
Dist. restrs. and SS energy: 4.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -386.259997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.259997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.519268 (E_RNA)
where:
Base-Base interactions energy: -299.804
where: short stacking energy: -119.311
Base-Backbone interact. energy: 0.836
local terms energy: -98.551054
where:
bonds (distance) C4'-P energy: -21.424
bonds (distance) P-C4' energy: -20.287
flat angles C4'-P-C4' energy: -24.125
flat angles P-C4'-P energy: -9.462
tors. eta vs tors. theta energy: -23.253
Dist. restrs. and SS energy: 11.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -597.371312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.371312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.580054 (E_RNA)
where:
Base-Base interactions energy: -442.599
where: short stacking energy: -169.871
Base-Backbone interact. energy: -0.000
local terms energy: -154.980846
where:
bonds (distance) C4'-P energy: -18.868
bonds (distance) P-C4' energy: -30.950
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -25.843
tors. eta vs tors. theta energy: -49.549
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -572.503546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.503546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.596988 (E_RNA)
where:
Base-Base interactions energy: -415.426
where: short stacking energy: -158.196
Base-Backbone interact. energy: -0.195
local terms energy: -156.975834
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -32.813
flat angles C4'-P-C4' energy: -26.272
flat angles P-C4'-P energy: -27.603
tors. eta vs tors. theta energy: -42.649
Dist. restrs. and SS energy: 0.093 (S_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: 30
Temperature: 1.000000
Total energy: -576.715459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.715459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.905568 (E_RNA)
where:
Base-Base interactions energy: -433.758
where: short stacking energy: -165.428
Base-Backbone interact. energy: 0.390
local terms energy: -143.537411
where:
bonds (distance) C4'-P energy: -22.733
bonds (distance) P-C4' energy: -23.247
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -43.272
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -537.850603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.850603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.762871 (E_RNA)
where:
Base-Base interactions energy: -415.432
where: short stacking energy: -155.059
Base-Backbone interact. energy: -1.134
local terms energy: -126.196649
where:
bonds (distance) C4'-P energy: -23.151
bonds (distance) P-C4' energy: -21.334
flat angles C4'-P-C4' energy: -26.629
flat angles P-C4'-P energy: -11.414
tors. eta vs tors. theta energy: -43.669
Dist. restrs. and SS energy: 4.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -545.929469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.929469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.783109 (E_RNA)
where:
Base-Base interactions energy: -398.055
where: short stacking energy: -151.120
Base-Backbone interact. energy: -0.381
local terms energy: -148.346732
where:
bonds (distance) C4'-P energy: -27.122
bonds (distance) P-C4' energy: -28.110
flat angles C4'-P-C4' energy: -32.043
flat angles P-C4'-P energy: -21.472
tors. eta vs tors. theta energy: -39.600
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -480.028626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.028626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.901382 (E_RNA)
where:
Base-Base interactions energy: -353.656
where: short stacking energy: -137.189
Base-Backbone interact. energy: -0.908
local terms energy: -133.417423
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -20.924
flat angles C4'-P-C4' energy: -27.329
flat angles P-C4'-P energy: -19.601
tors. eta vs tors. theta energy: -38.539
Dist. restrs. and SS energy: 7.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -475.401600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.401600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.830919 (E_RNA)
where:
Base-Base interactions energy: -346.501
where: short stacking energy: -125.600
Base-Backbone interact. energy: -0.195
local terms energy: -132.135387
where:
bonds (distance) C4'-P energy: -18.735
bonds (distance) P-C4' energy: -23.282
flat angles C4'-P-C4' energy: -27.001
flat angles P-C4'-P energy: -22.708
tors. eta vs tors. theta energy: -40.410
Dist. restrs. and SS energy: 3.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -450.525742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.525742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.816496 (E_RNA)
where:
Base-Base interactions energy: -340.683
where: short stacking energy: -124.553
Base-Backbone interact. energy: 2.300
local terms energy: -116.774569
where:
bonds (distance) C4'-P energy: -23.001
bonds (distance) P-C4' energy: -22.483
flat angles C4'-P-C4' energy: -23.065
flat angles P-C4'-P energy: -9.063
tors. eta vs tors. theta energy: -39.163
Dist. restrs. and SS energy: 3.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -453.797468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.797468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.532118 (E_RNA)
where:
Base-Base interactions energy: -334.360
where: short stacking energy: -128.545
Base-Backbone interact. energy: -0.103
local terms energy: -127.069817
where:
bonds (distance) C4'-P energy: -21.160
bonds (distance) P-C4' energy: -31.757
flat angles C4'-P-C4' energy: -23.282
flat angles P-C4'-P energy: -14.996
tors. eta vs tors. theta energy: -35.875
Dist. restrs. and SS energy: 7.735 (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: 4
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -418.181177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.181177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.710176 (E_RNA)
where:
Base-Base interactions energy: -326.503
where: short stacking energy: -122.076
Base-Backbone interact. energy: 1.432
local terms energy: -100.639253
where:
bonds (distance) C4'-P energy: -12.853
bonds (distance) P-C4' energy: -23.240
flat angles C4'-P-C4' energy: -22.804
flat angles P-C4'-P energy: -14.732
tors. eta vs tors. theta energy: -27.010
Dist. restrs. and SS energy: 7.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -608.418430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.418430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.482679 (E_RNA)
where:
Base-Base interactions energy: -444.988
where: short stacking energy: -165.800
Base-Backbone interact. energy: -0.002
local terms energy: -163.493461
where:
bonds (distance) C4'-P energy: -29.171
bonds (distance) P-C4' energy: -27.960
flat angles C4'-P-C4' energy: -32.940
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -50.687
Dist. restrs. and SS energy: 0.064 (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: 1
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -588.172858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.172858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.379762 (E_RNA)
where:
Base-Base interactions energy: -437.318
where: short stacking energy: -161.089
Base-Backbone interact. energy: -0.067
local terms energy: -150.994924
where:
bonds (distance) C4'-P energy: -28.313
bonds (distance) P-C4' energy: -28.661
flat angles C4'-P-C4' energy: -28.649
flat angles P-C4'-P energy: -21.982
tors. eta vs tors. theta energy: -43.389
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -568.561860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.561860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.981774 (E_RNA)
where:
Base-Base interactions energy: -413.725
where: short stacking energy: -154.672
Base-Backbone interact. energy: -0.416
local terms energy: -158.840919
where:
bonds (distance) C4'-P energy: -29.833
bonds (distance) P-C4' energy: -27.284
flat angles C4'-P-C4' energy: -33.891
flat angles P-C4'-P energy: -24.873
tors. eta vs tors. theta energy: -42.960
Dist. restrs. and SS energy: 4.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -536.407166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.407166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.391131 (E_RNA)
where:
Base-Base interactions energy: -396.892
where: short stacking energy: -147.163
Base-Backbone interact. energy: 1.644
local terms energy: -142.143527
where:
bonds (distance) C4'-P energy: -22.805
bonds (distance) P-C4' energy: -27.138
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -21.582
tors. eta vs tors. theta energy: -37.056
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: 5, replica: 6
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -530.124732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.124732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.192646 (E_RNA)
where:
Base-Base interactions energy: -396.853
where: short stacking energy: -149.966
Base-Backbone interact. energy: 1.095
local terms energy: -139.434551
where:
bonds (distance) C4'-P energy: -24.409
bonds (distance) P-C4' energy: -25.253
flat angles C4'-P-C4' energy: -28.315
flat angles P-C4'-P energy: -18.479
tors. eta vs tors. theta energy: -42.979
Dist. restrs. and SS energy: 5.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -493.729909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.729909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.564688 (E_RNA)
where:
Base-Base interactions energy: -366.849
where: short stacking energy: -137.925
Base-Backbone interact. energy: 5.920
local terms energy: -139.635671
where:
bonds (distance) C4'-P energy: -23.088
bonds (distance) P-C4' energy: -26.655
flat angles C4'-P-C4' energy: -27.903
flat angles P-C4'-P energy: -22.537
tors. eta vs tors. theta energy: -39.453
Dist. restrs. and SS energy: 6.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -475.613074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.613074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.274556 (E_RNA)
where:
Base-Base interactions energy: -360.737
where: short stacking energy: -130.914
Base-Backbone interact. energy: -0.567
local terms energy: -118.970814
where:
bonds (distance) C4'-P energy: -23.394
bonds (distance) P-C4' energy: -19.495
flat angles C4'-P-C4' energy: -17.577
flat angles P-C4'-P energy: -17.680
tors. eta vs tors. theta energy: -40.825
Dist. restrs. and SS energy: 4.661 (S_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: 31
Temperature: 1.250000
Total energy: -470.149120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.149120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.355525 (E_RNA)
where:
Base-Base interactions energy: -338.365
where: short stacking energy: -120.969
Base-Backbone interact. energy: -0.136
local terms energy: -133.854841
where:
bonds (distance) C4'-P energy: -25.597
bonds (distance) P-C4' energy: -23.713
flat angles C4'-P-C4' energy: -32.352
flat angles P-C4'-P energy: -18.132
tors. eta vs tors. theta energy: -34.061
Dist. restrs. and SS energy: 2.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -476.311996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.311996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.450444 (E_RNA)
where:
Base-Base interactions energy: -358.789
where: short stacking energy: -129.528
Base-Backbone interact. energy: -0.075
local terms energy: -119.585892
where:
bonds (distance) C4'-P energy: -24.150
bonds (distance) P-C4' energy: -26.588
flat angles C4'-P-C4' energy: -20.144
flat angles P-C4'-P energy: -15.576
tors. eta vs tors. theta energy: -33.128
Dist. restrs. and SS energy: 2.138 (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: 4
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -392.871608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.871608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.245003 (E_RNA)
where:
Base-Base interactions energy: -291.673
where: short stacking energy: -101.079
Base-Backbone interact. energy: 1.276
local terms energy: -108.847545
where:
bonds (distance) C4'-P energy: -19.771
bonds (distance) P-C4' energy: -25.362
flat angles C4'-P-C4' energy: -25.099
flat angles P-C4'-P energy: -12.215
tors. eta vs tors. theta energy: -26.400
Dist. restrs. and SS energy: 6.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -610.829361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.829361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.244091 (E_RNA)
where:
Base-Base interactions energy: -440.771
where: short stacking energy: -171.733
Base-Backbone interact. energy: -0.004
local terms energy: -172.304724
where:
bonds (distance) C4'-P energy: -28.321
bonds (distance) P-C4' energy: -33.834
flat angles C4'-P-C4' energy: -34.713
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -50.645
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -590.718344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.718344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.998823 (E_RNA)
where:
Base-Base interactions energy: -427.330
where: short stacking energy: -155.502
Base-Backbone interact. energy: -0.392
local terms energy: -163.277304
where:
bonds (distance) C4'-P energy: -29.742
bonds (distance) P-C4' energy: -30.394
flat angles C4'-P-C4' energy: -29.768
flat angles P-C4'-P energy: -27.296
tors. eta vs tors. theta energy: -46.078
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -571.604624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.604624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.930650 (E_RNA)
where:
Base-Base interactions energy: -420.431
where: short stacking energy: -156.270
Base-Backbone interact. energy: -0.230
local terms energy: -151.269699
where:
bonds (distance) C4'-P energy: -29.134
bonds (distance) P-C4' energy: -22.006
flat angles C4'-P-C4' energy: -36.114
flat angles P-C4'-P energy: -19.193
tors. eta vs tors. theta energy: -44.823
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -537.081258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.081258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.987747 (E_RNA)
where:
Base-Base interactions energy: -388.720
where: short stacking energy: -135.346
Base-Backbone interact. energy: -0.323
local terms energy: -151.944743
where:
bonds (distance) C4'-P energy: -24.958
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -36.379
flat angles P-C4'-P energy: -24.830
tors. eta vs tors. theta energy: -38.880
Dist. restrs. and SS energy: 3.906 (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: 2
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -502.070799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.070799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.023295 (E_RNA)
where:
Base-Base interactions energy: -372.061
where: short stacking energy: -143.615
Base-Backbone interact. energy: -0.809
local terms energy: -140.153271
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -23.810
flat angles C4'-P-C4' energy: -31.028
flat angles P-C4'-P energy: -17.776
tors. eta vs tors. theta energy: -41.288
Dist. restrs. and SS energy: 10.952 (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: 6
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -520.969558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.969558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.957418 (E_RNA)
where:
Base-Base interactions energy: -382.744
where: short stacking energy: -145.144
Base-Backbone interact. energy: -0.935
local terms energy: -143.279006
where:
bonds (distance) C4'-P energy: -22.149
bonds (distance) P-C4' energy: -30.172
flat angles C4'-P-C4' energy: -25.929
flat angles P-C4'-P energy: -24.614
tors. eta vs tors. theta energy: -40.416
Dist. restrs. and SS energy: 5.988 (S_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: 32
Temperature: 1.200000
Total energy: -488.817958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.817958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.410822 (E_RNA)
where:
Base-Base interactions energy: -348.642
where: short stacking energy: -135.614
Base-Backbone interact. energy: -0.357
local terms energy: -143.412301
where:
bonds (distance) C4'-P energy: -21.966
bonds (distance) P-C4' energy: -28.965
flat angles C4'-P-C4' energy: -34.854
flat angles P-C4'-P energy: -19.300
tors. eta vs tors. theta energy: -38.327
Dist. restrs. and SS energy: 3.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -477.363283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.363283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.413083 (E_RNA)
where:
Base-Base interactions energy: -354.196
where: short stacking energy: -132.279
Base-Backbone interact. energy: -1.028
local terms energy: -131.189109
where:
bonds (distance) C4'-P energy: -20.766
bonds (distance) P-C4' energy: -27.781
flat angles C4'-P-C4' energy: -27.152
flat angles P-C4'-P energy: -19.165
tors. eta vs tors. theta energy: -36.324
Dist. restrs. and SS energy: 9.050 (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: 32
Temperature: 1.300000
Total energy: -482.000418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.000418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.663891 (E_RNA)
where:
Base-Base interactions energy: -347.915
where: short stacking energy: -127.139
Base-Backbone interact. energy: 1.537
local terms energy: -138.286406
where:
bonds (distance) C4'-P energy: -27.505
bonds (distance) P-C4' energy: -28.027
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -17.035
tors. eta vs tors. theta energy: -34.286
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: 10, replica: 4
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -394.204268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.204268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.022625 (E_RNA)
where:
Base-Base interactions energy: -293.745
where: short stacking energy: -102.326
Base-Backbone interact. energy: -1.021
local terms energy: -109.256561
where:
bonds (distance) C4'-P energy: -26.549
bonds (distance) P-C4' energy: -15.141
flat angles C4'-P-C4' energy: -24.465
flat angles P-C4'-P energy: -15.746
tors. eta vs tors. theta energy: -27.356
Dist. restrs. and SS energy: 9.818 (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: 9
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -604.153991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.153991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.519163 (E_RNA)
where:
Base-Base interactions energy: -448.064
where: short stacking energy: -173.973
Base-Backbone interact. energy: -0.158
local terms energy: -156.296382
where:
bonds (distance) C4'-P energy: -22.728
bonds (distance) P-C4' energy: -27.966
flat angles C4'-P-C4' energy: -32.225
flat angles P-C4'-P energy: -25.533
tors. eta vs tors. theta energy: -47.845
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: 2, replica: 5
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -581.790146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.790146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.977711 (E_RNA)
where:
Base-Base interactions energy: -423.760
where: short stacking energy: -157.000
Base-Backbone interact. energy: -0.612
local terms energy: -157.605543
where:
bonds (distance) C4'-P energy: -26.984
bonds (distance) P-C4' energy: -28.510
flat angles C4'-P-C4' energy: -32.981
flat angles P-C4'-P energy: -21.853
tors. eta vs tors. theta energy: -47.278
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -584.083464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.083464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.253311 (E_RNA)
where:
Base-Base interactions energy: -433.127
where: short stacking energy: -160.361
Base-Backbone interact. energy: -0.348
local terms energy: -150.777772
where:
bonds (distance) C4'-P energy: -21.301
bonds (distance) P-C4' energy: -30.905
flat angles C4'-P-C4' energy: -28.834
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -47.237
Dist. restrs. and SS energy: 0.170 (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: 33
Temperature: 1.050000
Total energy: -510.131604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.131604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.847056 (E_RNA)
where:
Base-Base interactions energy: -381.137
where: short stacking energy: -143.865
Base-Backbone interact. energy: 1.109
local terms energy: -137.819483
where:
bonds (distance) C4'-P energy: -20.202
bonds (distance) P-C4' energy: -21.876
flat angles C4'-P-C4' energy: -27.219
flat angles P-C4'-P energy: -25.799
tors. eta vs tors. theta energy: -42.723
Dist. restrs. and SS energy: 7.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -535.787987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.787987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.743973 (E_RNA)
where:
Base-Base interactions energy: -396.668
where: short stacking energy: -147.836
Base-Backbone interact. energy: -0.337
local terms energy: -139.738727
where:
bonds (distance) C4'-P energy: -21.684
bonds (distance) P-C4' energy: -24.903
flat angles C4'-P-C4' energy: -31.394
flat angles P-C4'-P energy: -23.560
tors. eta vs tors. theta energy: -38.199
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -527.673091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.673091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.990215 (E_RNA)
where:
Base-Base interactions energy: -394.690
where: short stacking energy: -148.930
Base-Backbone interact. energy: 1.645
local terms energy: -138.945556
where:
bonds (distance) C4'-P energy: -23.289
bonds (distance) P-C4' energy: -27.067
flat angles C4'-P-C4' energy: -24.720
flat angles P-C4'-P energy: -23.907
tors. eta vs tors. theta energy: -39.963
Dist. restrs. and SS energy: 4.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -487.905640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.905640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.756615 (E_RNA)
where:
Base-Base interactions energy: -366.903
where: short stacking energy: -134.501
Base-Backbone interact. energy: -0.247
local terms energy: -122.606397
where:
bonds (distance) C4'-P energy: -19.197
bonds (distance) P-C4' energy: -20.073
flat angles C4'-P-C4' energy: -28.669
flat angles P-C4'-P energy: -16.872
tors. eta vs tors. theta energy: -37.796
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: 8, replica: 8
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -484.080120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.080120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.692297 (E_RNA)
where:
Base-Base interactions energy: -357.179
where: short stacking energy: -122.368
Base-Backbone interact. energy: 0.087
local terms energy: -128.600370
where:
bonds (distance) C4'-P energy: -21.920
bonds (distance) P-C4' energy: -25.387
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -16.463
tors. eta vs tors. theta energy: -36.908
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -470.952420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.952420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.785494 (E_RNA)
where:
Base-Base interactions energy: -347.038
where: short stacking energy: -135.294
Base-Backbone interact. energy: -0.806
local terms energy: -133.941835
where:
bonds (distance) C4'-P energy: -27.244
bonds (distance) P-C4' energy: -23.230
flat angles C4'-P-C4' energy: -27.490
flat angles P-C4'-P energy: -17.655
tors. eta vs tors. theta energy: -38.323
Dist. restrs. and SS energy: 10.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -379.230786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.230786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.547268 (E_RNA)
where:
Base-Base interactions energy: -281.016
where: short stacking energy: -107.051
Base-Backbone interact. energy: -1.141
local terms energy: -107.390583
where:
bonds (distance) C4'-P energy: -21.047
bonds (distance) P-C4' energy: -16.704
flat angles C4'-P-C4' energy: -26.169
flat angles P-C4'-P energy: -17.719
tors. eta vs tors. theta energy: -25.752
Dist. restrs. and SS energy: 10.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -593.558958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.558958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.663163 (E_RNA)
where:
Base-Base interactions energy: -436.674
where: short stacking energy: -159.526
Base-Backbone interact. energy: -0.271
local terms energy: -156.717926
where:
bonds (distance) C4'-P energy: -23.584
bonds (distance) P-C4' energy: -31.249
flat angles C4'-P-C4' energy: -30.936
flat angles P-C4'-P energy: -26.695
tors. eta vs tors. theta energy: -44.254
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -608.783734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.783734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.873781 (E_RNA)
where:
Base-Base interactions energy: -445.916
where: short stacking energy: -171.056
Base-Backbone interact. energy: -0.004
local terms energy: -162.953862
where:
bonds (distance) C4'-P energy: -21.912
bonds (distance) P-C4' energy: -32.765
flat angles C4'-P-C4' energy: -35.693
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -48.375
Dist. restrs. and SS energy: 0.090 (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: 1
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -591.322910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.322910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.421936 (E_RNA)
where:
Base-Base interactions energy: -434.092
where: short stacking energy: -159.743
Base-Backbone interact. energy: -0.125
local terms energy: -157.204978
where:
bonds (distance) C4'-P energy: -21.885
bonds (distance) P-C4' energy: -32.789
flat angles C4'-P-C4' energy: -33.184
flat angles P-C4'-P energy: -24.820
tors. eta vs tors. theta energy: -44.526
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -512.738254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.738254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.668988 (E_RNA)
where:
Base-Base interactions energy: -369.954
where: short stacking energy: -135.511
Base-Backbone interact. energy: 0.872
local terms energy: -151.586282
where:
bonds (distance) C4'-P energy: -25.252
bonds (distance) P-C4' energy: -27.961
flat angles C4'-P-C4' energy: -33.163
flat angles P-C4'-P energy: -22.862
tors. eta vs tors. theta energy: -42.348
Dist. restrs. and SS energy: 7.931 (S_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: 34
Temperature: 1.100000
Total energy: -531.701446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.701446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.706764 (E_RNA)
where:
Base-Base interactions energy: -383.131
where: short stacking energy: -143.216
Base-Backbone interact. energy: -0.790
local terms energy: -148.785677
where:
bonds (distance) C4'-P energy: -23.846
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -30.636
flat angles P-C4'-P energy: -23.303
tors. eta vs tors. theta energy: -40.488
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -533.797175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.797175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.498349 (E_RNA)
where:
Base-Base interactions energy: -391.108
where: short stacking energy: -137.764
Base-Backbone interact. energy: -0.737
local terms energy: -144.653398
where:
bonds (distance) C4'-P energy: -26.327
bonds (distance) P-C4' energy: -27.407
flat angles C4'-P-C4' energy: -29.755
flat angles P-C4'-P energy: -22.737
tors. eta vs tors. theta energy: -38.427
Dist. restrs. and SS energy: 2.701 (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: 8
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -489.838683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.838683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.377973 (E_RNA)
where:
Base-Base interactions energy: -367.991
where: short stacking energy: -136.726
Base-Backbone interact. energy: 0.606
local terms energy: -124.992975
where:
bonds (distance) C4'-P energy: -23.026
bonds (distance) P-C4' energy: -24.567
flat angles C4'-P-C4' energy: -25.940
flat angles P-C4'-P energy: -11.748
tors. eta vs tors. theta energy: -39.711
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: 8, replica: 3
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -496.269278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.269278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.645115 (E_RNA)
where:
Base-Base interactions energy: -370.256
where: short stacking energy: -147.745
Base-Backbone interact. energy: -0.131
local terms energy: -131.258612
where:
bonds (distance) C4'-P energy: -23.058
bonds (distance) P-C4' energy: -28.291
flat angles C4'-P-C4' energy: -27.272
flat angles P-C4'-P energy: -16.589
tors. eta vs tors. theta energy: -36.048
Dist. restrs. and SS energy: 5.376 (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: 10
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -485.103779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.103779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.813881 (E_RNA)
where:
Base-Base interactions energy: -363.716
where: short stacking energy: -134.220
Base-Backbone interact. energy: -1.205
local terms energy: -129.892418
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -26.563
flat angles C4'-P-C4' energy: -27.409
flat angles P-C4'-P energy: -15.701
tors. eta vs tors. theta energy: -33.621
Dist. restrs. and SS energy: 9.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -417.498383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.498383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.123423 (E_RNA)
where:
Base-Base interactions energy: -313.136
where: short stacking energy: -116.999
Base-Backbone interact. energy: 1.455
local terms energy: -112.442187
where:
bonds (distance) C4'-P energy: -23.093
bonds (distance) P-C4' energy: -17.629
flat angles C4'-P-C4' energy: -27.832
flat angles P-C4'-P energy: -12.833
tors. eta vs tors. theta energy: -31.055
Dist. restrs. and SS energy: 6.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -587.254506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.254506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.402740 (E_RNA)
where:
Base-Base interactions energy: -427.665
where: short stacking energy: -155.956
Base-Backbone interact. energy: -0.951
local terms energy: -158.787197
where:
bonds (distance) C4'-P energy: -27.245
bonds (distance) P-C4' energy: -33.645
flat angles C4'-P-C4' energy: -30.640
flat angles P-C4'-P energy: -22.795
tors. eta vs tors. theta energy: -44.462
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -586.132398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.132398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.353281 (E_RNA)
where:
Base-Base interactions energy: -427.803
where: short stacking energy: -156.760
Base-Backbone interact. energy: -0.025
local terms energy: -158.525561
where:
bonds (distance) C4'-P energy: -26.137
bonds (distance) P-C4' energy: -31.085
flat angles C4'-P-C4' energy: -27.821
flat angles P-C4'-P energy: -28.238
tors. eta vs tors. theta energy: -45.245
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: 9
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -602.603393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.603393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.926095 (E_RNA)
where:
Base-Base interactions energy: -438.565
where: short stacking energy: -170.504
Base-Backbone interact. energy: -0.003
local terms energy: -164.358089
where:
bonds (distance) C4'-P energy: -25.788
bonds (distance) P-C4' energy: -33.538
flat angles C4'-P-C4' energy: -33.933
flat angles P-C4'-P energy: -20.063
tors. eta vs tors. theta energy: -51.035
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -545.413280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.413280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.108920 (E_RNA)
where:
Base-Base interactions energy: -403.921
where: short stacking energy: -149.037
Base-Backbone interact. energy: 2.222
local terms energy: -144.410000
where:
bonds (distance) C4'-P energy: -24.830
bonds (distance) P-C4' energy: -28.778
flat angles C4'-P-C4' energy: -24.450
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -42.712
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: 5, replica: 2
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -496.505678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.505678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.215845 (E_RNA)
where:
Base-Base interactions energy: -365.230
where: short stacking energy: -142.075
Base-Backbone interact. energy: -0.331
local terms energy: -134.654582
where:
bonds (distance) C4'-P energy: -28.155
bonds (distance) P-C4' energy: -25.895
flat angles C4'-P-C4' energy: -26.243
flat angles P-C4'-P energy: -14.354
tors. eta vs tors. theta energy: -40.007
Dist. restrs. and SS energy: 3.710 (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: 7
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -532.938085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.938085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.683438 (E_RNA)
where:
Base-Base interactions energy: -403.905
where: short stacking energy: -149.783
Base-Backbone interact. energy: 1.011
local terms energy: -130.788865
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -19.284
flat angles C4'-P-C4' energy: -28.084
flat angles P-C4'-P energy: -20.024
tors. eta vs tors. theta energy: -35.299
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -521.702135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.702135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.333759 (E_RNA)
where:
Base-Base interactions energy: -394.406
where: short stacking energy: -144.504
Base-Backbone interact. energy: -0.069
local terms energy: -131.858412
where:
bonds (distance) C4'-P energy: -21.908
bonds (distance) P-C4' energy: -20.556
flat angles C4'-P-C4' energy: -25.541
flat angles P-C4'-P energy: -23.962
tors. eta vs tors. theta energy: -39.891
Dist. restrs. and SS energy: 4.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -480.027571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.027571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.913477 (E_RNA)
where:
Base-Base interactions energy: -363.965
where: short stacking energy: -136.519
Base-Backbone interact. energy: -0.021
local terms energy: -118.927543
where:
bonds (distance) C4'-P energy: -17.796
bonds (distance) P-C4' energy: -23.298
flat angles C4'-P-C4' energy: -24.980
flat angles P-C4'-P energy: -12.913
tors. eta vs tors. theta energy: -39.941
Dist. restrs. and SS energy: 2.886 (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: 10
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -500.112315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.112315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.288754 (E_RNA)
where:
Base-Base interactions energy: -358.236
where: short stacking energy: -135.714
Base-Backbone interact. energy: 1.082
local terms energy: -149.134135
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -28.359
flat angles C4'-P-C4' energy: -29.667
flat angles P-C4'-P energy: -21.486
tors. eta vs tors. theta energy: -39.974
Dist. restrs. and SS energy: 6.176 (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: 4
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -388.595772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.595772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.185234 (E_RNA)
where:
Base-Base interactions energy: -299.144
where: short stacking energy: -106.107
Base-Backbone interact. energy: 4.040
local terms energy: -104.081574
where:
bonds (distance) C4'-P energy: -14.078
bonds (distance) P-C4' energy: -21.571
flat angles C4'-P-C4' energy: -24.983
flat angles P-C4'-P energy: -12.416
tors. eta vs tors. theta energy: -31.033
Dist. restrs. and SS energy: 10.589 (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: 5
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -578.031467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.031467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.284895 (E_RNA)
where:
Base-Base interactions energy: -420.620
where: short stacking energy: -154.147
Base-Backbone interact. energy: -0.674
local terms energy: -156.990255
where:
bonds (distance) C4'-P energy: -29.771
bonds (distance) P-C4' energy: -25.849
flat angles C4'-P-C4' energy: -32.300
flat angles P-C4'-P energy: -27.250
tors. eta vs tors. theta energy: -41.820
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -584.289954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.289954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.471684 (E_RNA)
where:
Base-Base interactions energy: -430.252
where: short stacking energy: -158.548
Base-Backbone interact. energy: -0.291
local terms energy: -153.927940
where:
bonds (distance) C4'-P energy: -20.268
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -34.318
flat angles P-C4'-P energy: -24.206
tors. eta vs tors. theta energy: -45.723
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -564.537578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.537578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.572274 (E_RNA)
where:
Base-Base interactions energy: -413.006
where: short stacking energy: -154.252
Base-Backbone interact. energy: 1.977
local terms energy: -154.543608
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -31.928
flat angles C4'-P-C4' energy: -25.695
flat angles P-C4'-P energy: -25.485
tors. eta vs tors. theta energy: -44.945
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: 4, replica: 9
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -590.929796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.929796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.276085 (E_RNA)
where:
Base-Base interactions energy: -447.768
where: short stacking energy: -169.835
Base-Backbone interact. energy: -0.000
local terms energy: -143.507436
where:
bonds (distance) C4'-P energy: -24.359
bonds (distance) P-C4' energy: -17.497
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -21.575
tors. eta vs tors. theta energy: -48.157
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -535.147988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.147988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.488175 (E_RNA)
where:
Base-Base interactions energy: -391.743
where: short stacking energy: -146.957
Base-Backbone interact. energy: -0.394
local terms energy: -144.350989
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -27.297
flat angles C4'-P-C4' energy: -34.617
flat angles P-C4'-P energy: -19.201
tors. eta vs tors. theta energy: -37.478
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -495.631173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.631173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.353897 (E_RNA)
where:
Base-Base interactions energy: -365.871
where: short stacking energy: -142.556
Base-Backbone interact. energy: -0.726
local terms energy: -134.756860
where:
bonds (distance) C4'-P energy: -31.431
bonds (distance) P-C4' energy: -23.483
flat angles C4'-P-C4' energy: -27.072
flat angles P-C4'-P energy: -13.271
tors. eta vs tors. theta energy: -39.499
Dist. restrs. and SS energy: 5.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -517.784641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.784641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.901456 (E_RNA)
where:
Base-Base interactions energy: -381.911
where: short stacking energy: -139.477
Base-Backbone interact. energy: 2.628
local terms energy: -140.618382
where:
bonds (distance) C4'-P energy: -26.014
bonds (distance) P-C4' energy: -27.348
flat angles C4'-P-C4' energy: -30.847
flat angles P-C4'-P energy: -18.533
tors. eta vs tors. theta energy: -37.876
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: 8, replica: 8
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -528.316374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.316374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.714263 (E_RNA)
where:
Base-Base interactions energy: -389.843
where: short stacking energy: -142.566
Base-Backbone interact. energy: -0.645
local terms energy: -138.225663
where:
bonds (distance) C4'-P energy: -22.902
bonds (distance) P-C4' energy: -26.282
flat angles C4'-P-C4' energy: -29.957
flat angles P-C4'-P energy: -20.898
tors. eta vs tors. theta energy: -38.186
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -484.755895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.755895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.972765 (E_RNA)
where:
Base-Base interactions energy: -365.008
where: short stacking energy: -127.519
Base-Backbone interact. energy: 0.604
local terms energy: -123.568619
where:
bonds (distance) C4'-P energy: -23.577
bonds (distance) P-C4' energy: -25.125
flat angles C4'-P-C4' energy: -25.045
flat angles P-C4'-P energy: -13.002
tors. eta vs tors. theta energy: -36.819
Dist. restrs. and SS energy: 3.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -403.149009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.149009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.778136 (E_RNA)
where:
Base-Base interactions energy: -310.524
where: short stacking energy: -116.987
Base-Backbone interact. energy: 4.212
local terms energy: -109.466422
where:
bonds (distance) C4'-P energy: -15.593
bonds (distance) P-C4' energy: -27.331
flat angles C4'-P-C4' energy: -18.713
flat angles P-C4'-P energy: -18.348
tors. eta vs tors. theta energy: -29.483
Dist. restrs. and SS energy: 12.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -580.710232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.710232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.368802 (E_RNA)
where:
Base-Base interactions energy: -425.929
where: short stacking energy: -154.980
Base-Backbone interact. energy: -0.766
local terms energy: -154.674359
where:
bonds (distance) C4'-P energy: -28.610
bonds (distance) P-C4' energy: -25.536
flat angles C4'-P-C4' energy: -29.948
flat angles P-C4'-P energy: -25.157
tors. eta vs tors. theta energy: -45.423
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -595.055840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.055840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.233567 (E_RNA)
where:
Base-Base interactions energy: -431.878
where: short stacking energy: -161.420
Base-Backbone interact. energy: -0.012
local terms energy: -163.343211
where:
bonds (distance) C4'-P energy: -32.468
bonds (distance) P-C4' energy: -29.578
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -25.892
tors. eta vs tors. theta energy: -44.630
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -564.957509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.957509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.340012 (E_RNA)
where:
Base-Base interactions energy: -418.520
where: short stacking energy: -151.302
Base-Backbone interact. energy: 3.119
local terms energy: -149.938960
where:
bonds (distance) C4'-P energy: -27.580
bonds (distance) P-C4' energy: -25.843
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -21.699
tors. eta vs tors. theta energy: -42.536
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -590.919314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.919314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.392504 (E_RNA)
where:
Base-Base interactions energy: -439.004
where: short stacking energy: -169.857
Base-Backbone interact. energy: -0.416
local terms energy: -151.972867
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -24.549
flat angles C4'-P-C4' energy: -31.148
flat angles P-C4'-P energy: -20.195
tors. eta vs tors. theta energy: -48.959
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: 7
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -532.157861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.157861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.565562 (E_RNA)
where:
Base-Base interactions energy: -395.144
where: short stacking energy: -145.176
Base-Backbone interact. energy: -1.018
local terms energy: -137.402983
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -19.779
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -20.935
tors. eta vs tors. theta energy: -38.863
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -525.068012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.068012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.277042 (E_RNA)
where:
Base-Base interactions energy: -377.573
where: short stacking energy: -152.194
Base-Backbone interact. energy: -0.108
local terms energy: -153.595939
where:
bonds (distance) C4'-P energy: -27.321
bonds (distance) P-C4' energy: -32.682
flat angles C4'-P-C4' energy: -28.901
flat angles P-C4'-P energy: -23.557
tors. eta vs tors. theta energy: -41.134
Dist. restrs. and SS energy: 6.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -489.489831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.489831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.898908 (E_RNA)
where:
Base-Base interactions energy: -370.021
where: short stacking energy: -138.445
Base-Backbone interact. energy: -0.487
local terms energy: -124.391698
where:
bonds (distance) C4'-P energy: -19.267
bonds (distance) P-C4' energy: -22.031
flat angles C4'-P-C4' energy: -23.317
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -37.686
Dist. restrs. and SS energy: 5.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -484.868169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.868169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.591853 (E_RNA)
where:
Base-Base interactions energy: -354.700
where: short stacking energy: -131.691
Base-Backbone interact. energy: 0.410
local terms energy: -133.301962
where:
bonds (distance) C4'-P energy: -28.056
bonds (distance) P-C4' energy: -32.089
flat angles C4'-P-C4' energy: -20.489
flat angles P-C4'-P energy: -12.210
tors. eta vs tors. theta energy: -40.458
Dist. restrs. and SS energy: 2.724 (S_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: 37
Temperature: 1.300000
Total energy: -505.644451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.644451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.875528 (E_RNA)
where:
Base-Base interactions energy: -375.152
where: short stacking energy: -142.658
Base-Backbone interact. energy: -0.101
local terms energy: -132.621875
where:
bonds (distance) C4'-P energy: -18.487
bonds (distance) P-C4' energy: -24.303
flat angles C4'-P-C4' energy: -26.518
flat angles P-C4'-P energy: -20.593
tors. eta vs tors. theta energy: -42.721
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: 10, replica: 4
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -419.889066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.889066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.736636 (E_RNA)
where:
Base-Base interactions energy: -304.381
where: short stacking energy: -120.465
Base-Backbone interact. energy: 0.249
local terms energy: -127.604511
where:
bonds (distance) C4'-P energy: -24.455
bonds (distance) P-C4' energy: -22.851
flat angles C4'-P-C4' energy: -30.714
flat angles P-C4'-P energy: -10.438
tors. eta vs tors. theta energy: -39.147
Dist. restrs. and SS energy: 11.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -599.199166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.199166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.659784 (E_RNA)
where:
Base-Base interactions energy: -438.838
where: short stacking energy: -164.347
Base-Backbone interact. energy: -0.033
local terms energy: -160.788993
where:
bonds (distance) C4'-P energy: -26.618
bonds (distance) P-C4' energy: -29.594
flat angles C4'-P-C4' energy: -32.350
flat angles P-C4'-P energy: -26.234
tors. eta vs tors. theta energy: -45.993
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -576.352813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.352813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.544119 (E_RNA)
where:
Base-Base interactions energy: -427.719
where: short stacking energy: -156.811
Base-Backbone interact. energy: 2.354
local terms energy: -151.179013
where:
bonds (distance) C4'-P energy: -25.909
bonds (distance) P-C4' energy: -27.501
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -45.413
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -610.649257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.649257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.744213 (E_RNA)
where:
Base-Base interactions energy: -447.556
where: short stacking energy: -167.375
Base-Backbone interact. energy: -0.016
local terms energy: -163.172027
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -28.404
flat angles C4'-P-C4' energy: -33.076
flat angles P-C4'-P energy: -23.247
tors. eta vs tors. theta energy: -49.926
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -557.421246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.421246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.955347 (E_RNA)
where:
Base-Base interactions energy: -401.886
where: short stacking energy: -143.737
Base-Backbone interact. energy: -0.563
local terms energy: -155.506938
where:
bonds (distance) C4'-P energy: -28.074
bonds (distance) P-C4' energy: -27.561
flat angles C4'-P-C4' energy: -31.569
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -45.204
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -546.696350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.696350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.989022 (E_RNA)
where:
Base-Base interactions energy: -405.385
where: short stacking energy: -149.151
Base-Backbone interact. energy: 1.613
local terms energy: -145.217050
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -24.094
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -20.406
tors. eta vs tors. theta energy: -41.104
Dist. restrs. and SS energy: 2.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -527.217263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.217263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.569950 (E_RNA)
where:
Base-Base interactions energy: -385.738
where: short stacking energy: -140.740
Base-Backbone interact. energy: 3.034
local terms energy: -145.866502
where:
bonds (distance) C4'-P energy: -31.741
bonds (distance) P-C4' energy: -28.121
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -17.091
tors. eta vs tors. theta energy: -37.958
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -488.739265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.739265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.454108 (E_RNA)
where:
Base-Base interactions energy: -359.529
where: short stacking energy: -126.821
Base-Backbone interact. energy: -0.114
local terms energy: -132.811385
where:
bonds (distance) C4'-P energy: -24.355
bonds (distance) P-C4' energy: -25.102
flat angles C4'-P-C4' energy: -25.597
flat angles P-C4'-P energy: -18.087
tors. eta vs tors. theta energy: -39.671
Dist. restrs. and SS energy: 3.715 (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: 2
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -481.210777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.210777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.862051 (E_RNA)
where:
Base-Base interactions energy: -362.697
where: short stacking energy: -132.486
Base-Backbone interact. energy: 1.148
local terms energy: -128.312510
where:
bonds (distance) C4'-P energy: -25.863
bonds (distance) P-C4' energy: -22.132
flat angles C4'-P-C4' energy: -23.133
flat angles P-C4'-P energy: -18.622
tors. eta vs tors. theta energy: -38.563
Dist. restrs. and SS energy: 8.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -561.208196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.208196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.404626 (E_RNA)
where:
Base-Base interactions energy: -414.960
where: short stacking energy: -159.538
Base-Backbone interact. energy: -0.163
local terms energy: -146.281582
where:
bonds (distance) C4'-P energy: -25.348
bonds (distance) P-C4' energy: -24.128
flat angles C4'-P-C4' energy: -27.529
flat angles P-C4'-P energy: -21.173
tors. eta vs tors. theta energy: -48.104
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -406.127070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.127070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.552815 (E_RNA)
where:
Base-Base interactions energy: -307.793
where: short stacking energy: -107.203
Base-Backbone interact. energy: -0.853
local terms energy: -105.906482
where:
bonds (distance) C4'-P energy: -15.391
bonds (distance) P-C4' energy: -29.884
flat angles C4'-P-C4' energy: -19.000
flat angles P-C4'-P energy: -13.067
tors. eta vs tors. theta energy: -28.565
Dist. restrs. and SS energy: 8.426 (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: 1
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -599.783545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.783545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.168511 (E_RNA)
where:
Base-Base interactions energy: -439.466
where: short stacking energy: -167.506
Base-Backbone interact. energy: -0.006
local terms energy: -160.696937
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -30.870
flat angles C4'-P-C4' energy: -33.286
flat angles P-C4'-P energy: -22.340
tors. eta vs tors. theta energy: -45.663
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: 9
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -607.176471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.176471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.217537 (E_RNA)
where:
Base-Base interactions energy: -442.266
where: short stacking energy: -170.320
Base-Backbone interact. energy: -0.001
local terms energy: -164.950589
where:
bonds (distance) C4'-P energy: -32.716
bonds (distance) P-C4' energy: -30.408
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -25.414
tors. eta vs tors. theta energy: -47.212
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -587.234832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.234832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.357903 (E_RNA)
where:
Base-Base interactions energy: -432.353
where: short stacking energy: -159.548
Base-Backbone interact. energy: -0.681
local terms energy: -154.323238
where:
bonds (distance) C4'-P energy: -27.180
bonds (distance) P-C4' energy: -30.572
flat angles C4'-P-C4' energy: -29.498
flat angles P-C4'-P energy: -21.967
tors. eta vs tors. theta energy: -45.106
Dist. restrs. and SS energy: 0.123 (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: 3
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -583.522294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.522294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.794191 (E_RNA)
where:
Base-Base interactions energy: -425.837
where: short stacking energy: -165.952
Base-Backbone interact. energy: -0.025
local terms energy: -158.573578
where:
bonds (distance) C4'-P energy: -29.724
bonds (distance) P-C4' energy: -29.269
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -18.419
tors. eta vs tors. theta energy: -50.319
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -540.025577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.025577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.733214 (E_RNA)
where:
Base-Base interactions energy: -406.058
where: short stacking energy: -152.362
Base-Backbone interact. energy: -0.480
local terms energy: -134.194428
where:
bonds (distance) C4'-P energy: -19.685
bonds (distance) P-C4' energy: -21.018
flat angles C4'-P-C4' energy: -25.444
flat angles P-C4'-P energy: -22.202
tors. eta vs tors. theta energy: -45.845
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -520.902603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.902603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.677589 (E_RNA)
where:
Base-Base interactions energy: -385.954
where: short stacking energy: -147.386
Base-Backbone interact. energy: -0.180
local terms energy: -137.543802
where:
bonds (distance) C4'-P energy: -18.080
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -31.983
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -37.544
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: 7, replica: 10
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -490.152262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.152262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.894902 (E_RNA)
where:
Base-Base interactions energy: -369.596
where: short stacking energy: -139.498
Base-Backbone interact. energy: 1.687
local terms energy: -126.985795
where:
bonds (distance) C4'-P energy: -26.195
bonds (distance) P-C4' energy: -22.321
flat angles C4'-P-C4' energy: -22.109
flat angles P-C4'-P energy: -18.688
tors. eta vs tors. theta energy: -37.673
Dist. restrs. and SS energy: 4.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -564.479916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.479916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.661794 (E_RNA)
where:
Base-Base interactions energy: -417.756
where: short stacking energy: -155.616
Base-Backbone interact. energy: -0.043
local terms energy: -146.862918
where:
bonds (distance) C4'-P energy: -21.588
bonds (distance) P-C4' energy: -22.551
flat angles C4'-P-C4' energy: -28.899
flat angles P-C4'-P energy: -27.034
tors. eta vs tors. theta energy: -46.790
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -461.745385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.745385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.415348 (E_RNA)
where:
Base-Base interactions energy: -348.804
where: short stacking energy: -122.428
Base-Backbone interact. energy: -0.515
local terms energy: -115.096095
where:
bonds (distance) C4'-P energy: -16.791
bonds (distance) P-C4' energy: -24.342
flat angles C4'-P-C4' energy: -18.695
flat angles P-C4'-P energy: -16.787
tors. eta vs tors. theta energy: -38.481
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: 10, replica: 4
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -394.723290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.723290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.068484 (E_RNA)
where:
Base-Base interactions energy: -289.058
where: short stacking energy: -109.879
Base-Backbone interact. energy: 0.327
local terms energy: -116.337071
where:
bonds (distance) C4'-P energy: -22.087
bonds (distance) P-C4' energy: -26.300
flat angles C4'-P-C4' energy: -22.226
flat angles P-C4'-P energy: -17.107
tors. eta vs tors. theta energy: -28.617
Dist. restrs. and SS energy: 10.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -611.238239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.238239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.330795 (E_RNA)
where:
Base-Base interactions energy: -443.474
where: short stacking energy: -167.312
Base-Backbone interact. energy: -0.001
local terms energy: -167.855838
where:
bonds (distance) C4'-P energy: -27.099
bonds (distance) P-C4' energy: -31.710
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -25.919
tors. eta vs tors. theta energy: -50.881
Dist. restrs. and SS energy: 0.093 (S_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: -588.990176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.990176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.263261 (E_RNA)
where:
Base-Base interactions energy: -440.460
where: short stacking energy: -163.803
Base-Backbone interact. energy: 1.829
local terms energy: -150.633054
where:
bonds (distance) C4'-P energy: -22.936
bonds (distance) P-C4' energy: -27.939
flat angles C4'-P-C4' energy: -28.614
flat angles P-C4'-P energy: -24.147
tors. eta vs tors. theta energy: -46.997
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -593.562021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.562021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.761557 (E_RNA)
where:
Base-Base interactions energy: -431.802
where: short stacking energy: -162.300
Base-Backbone interact. energy: -0.002
local terms energy: -161.957863
where:
bonds (distance) C4'-P energy: -29.707
bonds (distance) P-C4' energy: -27.145
flat angles C4'-P-C4' energy: -29.257
flat angles P-C4'-P energy: -27.008
tors. eta vs tors. theta energy: -48.841
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -562.444632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.444632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.117109 (E_RNA)
where:
Base-Base interactions energy: -409.784
where: short stacking energy: -150.006
Base-Backbone interact. energy: -0.506
local terms energy: -152.827484
where:
bonds (distance) C4'-P energy: -25.262
bonds (distance) P-C4' energy: -26.444
flat angles C4'-P-C4' energy: -33.963
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -43.944
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: 7
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -525.204445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.204445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.156159 (E_RNA)
where:
Base-Base interactions energy: -397.093
where: short stacking energy: -141.882
Base-Backbone interact. energy: -0.086
local terms energy: -128.977481
where:
bonds (distance) C4'-P energy: -18.836
bonds (distance) P-C4' energy: -24.764
flat angles C4'-P-C4' energy: -27.278
flat angles P-C4'-P energy: -20.756
tors. eta vs tors. theta energy: -37.344
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: 6
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -542.529739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.529739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.798726 (E_RNA)
where:
Base-Base interactions energy: -408.997
where: short stacking energy: -144.563
Base-Backbone interact. energy: -0.475
local terms energy: -133.325919
where:
bonds (distance) C4'-P energy: -27.132
bonds (distance) P-C4' energy: -21.371
flat angles C4'-P-C4' energy: -24.096
flat angles P-C4'-P energy: -17.443
tors. eta vs tors. theta energy: -43.284
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -585.687065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.687065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.779819 (E_RNA)
where:
Base-Base interactions energy: -434.857
where: short stacking energy: -164.318
Base-Backbone interact. energy: -0.219
local terms energy: -150.703661
where:
bonds (distance) C4'-P energy: -25.114
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -29.134
flat angles P-C4'-P energy: -20.801
tors. eta vs tors. theta energy: -46.103
Dist. restrs. and SS energy: 0.093 (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: 40
Temperature: 1.250000
Total energy: -480.695796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.695796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.947734 (E_RNA)
where:
Base-Base interactions energy: -355.627
where: short stacking energy: -131.287
Base-Backbone interact. energy: -0.508
local terms energy: -130.907102
where:
bonds (distance) C4'-P energy: -23.805
bonds (distance) P-C4' energy: -27.834
flat angles C4'-P-C4' energy: -23.421
flat angles P-C4'-P energy: -15.777
tors. eta vs tors. theta energy: -40.070
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -478.184111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.184111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.358525 (E_RNA)
where:
Base-Base interactions energy: -358.556
where: short stacking energy: -140.882
Base-Backbone interact. energy: -0.414
local terms energy: -124.388632
where:
bonds (distance) C4'-P energy: -21.186
bonds (distance) P-C4' energy: -16.683
flat angles C4'-P-C4' energy: -26.705
flat angles P-C4'-P energy: -20.081
tors. eta vs tors. theta energy: -39.733
Dist. restrs. and SS energy: 5.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -392.664746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.664746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.227103 (E_RNA)
where:
Base-Base interactions energy: -288.313
where: short stacking energy: -96.062
Base-Backbone interact. energy: 0.611
local terms energy: -112.524791
where:
bonds (distance) C4'-P energy: -25.799
bonds (distance) P-C4' energy: -23.673
flat angles C4'-P-C4' energy: -25.121
flat angles P-C4'-P energy: -12.119
tors. eta vs tors. theta energy: -25.812
Dist. restrs. and SS energy: 7.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -610.285409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.285409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.467593 (E_RNA)
where:
Base-Base interactions energy: -447.877
where: short stacking energy: -170.557
Base-Backbone interact. energy: -0.002
local terms energy: -162.588717
where:
bonds (distance) C4'-P energy: -28.463
bonds (distance) P-C4' energy: -24.789
flat angles C4'-P-C4' energy: -34.542
flat angles P-C4'-P energy: -23.393
tors. eta vs tors. theta energy: -51.402
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -596.900645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.900645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.041087 (E_RNA)
where:
Base-Base interactions energy: -441.227
where: short stacking energy: -164.998
Base-Backbone interact. energy: 0.398
local terms energy: -156.212568
where:
bonds (distance) C4'-P energy: -25.990
bonds (distance) P-C4' energy: -26.163
flat angles C4'-P-C4' energy: -33.062
flat angles P-C4'-P energy: -24.147
tors. eta vs tors. theta energy: -46.850
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -589.954517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.954517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.444748 (E_RNA)
where:
Base-Base interactions energy: -434.971
where: short stacking energy: -172.418
Base-Backbone interact. energy: -0.005
local terms energy: -156.018056
where:
bonds (distance) C4'-P energy: -25.506
bonds (distance) P-C4' energy: -26.143
flat angles C4'-P-C4' energy: -32.501
flat angles P-C4'-P energy: -22.441
tors. eta vs tors. theta energy: -49.426
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -534.631853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.631853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.059851 (E_RNA)
where:
Base-Base interactions energy: -395.659
where: short stacking energy: -144.318
Base-Backbone interact. energy: -0.468
local terms energy: -138.932540
where:
bonds (distance) C4'-P energy: -26.426
bonds (distance) P-C4' energy: -24.955
flat angles C4'-P-C4' energy: -28.684
flat angles P-C4'-P energy: -19.621
tors. eta vs tors. theta energy: -39.246
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: 5, replica: 5
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -555.649261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.649261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.022067 (E_RNA)
where:
Base-Base interactions energy: -411.806
where: short stacking energy: -148.457
Base-Backbone interact. energy: -0.579
local terms energy: -143.636838
where:
bonds (distance) C4'-P energy: -27.386
bonds (distance) P-C4' energy: -23.455
flat angles C4'-P-C4' energy: -26.568
flat angles P-C4'-P energy: -23.572
tors. eta vs tors. theta energy: -42.657
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -580.322764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.322764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.929192 (E_RNA)
where:
Base-Base interactions energy: -425.548
where: short stacking energy: -163.804
Base-Backbone interact. energy: -0.242
local terms energy: -155.139030
where:
bonds (distance) C4'-P energy: -25.598
bonds (distance) P-C4' energy: -29.898
flat angles C4'-P-C4' energy: -27.466
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -48.793
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: 6
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -540.737476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.737476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.242548 (E_RNA)
where:
Base-Base interactions energy: -392.650
where: short stacking energy: -141.878
Base-Backbone interact. energy: -0.501
local terms energy: -148.091703
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -32.849
flat angles C4'-P-C4' energy: -22.889
flat angles P-C4'-P energy: -23.647
tors. eta vs tors. theta energy: -42.185
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: 8, replica: 10
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -493.686554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.686554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.500901 (E_RNA)
where:
Base-Base interactions energy: -369.487
where: short stacking energy: -144.415
Base-Backbone interact. energy: -0.366
local terms energy: -130.647823
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -20.229
flat angles C4'-P-C4' energy: -23.007
flat angles P-C4'-P energy: -16.113
tors. eta vs tors. theta energy: -41.831
Dist. restrs. and SS energy: 6.814 (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: 2
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -467.086413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.086413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.662043 (E_RNA)
where:
Base-Base interactions energy: -338.864
where: short stacking energy: -125.354
Base-Backbone interact. energy: -0.649
local terms energy: -131.149109
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -26.509
flat angles C4'-P-C4' energy: -26.024
flat angles P-C4'-P energy: -19.547
tors. eta vs tors. theta energy: -35.129
Dist. restrs. and SS energy: 3.576 (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: 4
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -418.889973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.889973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.023246 (E_RNA)
where:
Base-Base interactions energy: -310.899
where: short stacking energy: -114.316
Base-Backbone interact. energy: 2.495
local terms energy: -119.619424
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -20.549
flat angles C4'-P-C4' energy: -25.551
flat angles P-C4'-P energy: -19.706
tors. eta vs tors. theta energy: -28.366
Dist. restrs. and SS energy: 9.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -607.258475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.258475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.494771 (E_RNA)
where:
Base-Base interactions energy: -443.090
where: short stacking energy: -167.986
Base-Backbone interact. energy: -0.125
local terms energy: -164.279854
where:
bonds (distance) C4'-P energy: -28.848
bonds (distance) P-C4' energy: -27.851
flat angles C4'-P-C4' energy: -34.663
flat angles P-C4'-P energy: -25.214
tors. eta vs tors. theta energy: -47.704
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: 9
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -595.712137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.712137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.984046 (E_RNA)
where:
Base-Base interactions energy: -442.104
where: short stacking energy: -168.017
Base-Backbone interact. energy: -0.541
local terms energy: -153.339461
where:
bonds (distance) C4'-P energy: -24.028
bonds (distance) P-C4' energy: -25.452
flat angles C4'-P-C4' energy: -30.875
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -50.979
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -593.711374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.711374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.049187 (E_RNA)
where:
Base-Base interactions energy: -433.685
where: short stacking energy: -164.898
Base-Backbone interact. energy: -0.000
local terms energy: -160.957068
where:
bonds (distance) C4'-P energy: -27.056
bonds (distance) P-C4' energy: -32.518
flat angles C4'-P-C4' energy: -27.289
flat angles P-C4'-P energy: -25.899
tors. eta vs tors. theta energy: -48.194
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -532.031023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.031023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.258977 (E_RNA)
where:
Base-Base interactions energy: -386.690
where: short stacking energy: -145.525
Base-Backbone interact. energy: 4.746
local terms energy: -153.315073
where:
bonds (distance) C4'-P energy: -33.357
bonds (distance) P-C4' energy: -31.216
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -22.588
tors. eta vs tors. theta energy: -35.916
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: 5, replica: 8
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -588.876960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.876960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.173478 (E_RNA)
where:
Base-Base interactions energy: -436.594
where: short stacking energy: -166.427
Base-Backbone interact. energy: -0.001
local terms energy: -152.578827
where:
bonds (distance) C4'-P energy: -21.467
bonds (distance) P-C4' energy: -27.198
flat angles C4'-P-C4' energy: -29.571
flat angles P-C4'-P energy: -26.742
tors. eta vs tors. theta energy: -47.600
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -561.585137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.585137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.245597 (E_RNA)
where:
Base-Base interactions energy: -410.785
where: short stacking energy: -150.324
Base-Backbone interact. energy: -0.513
local terms energy: -150.948068
where:
bonds (distance) C4'-P energy: -26.247
bonds (distance) P-C4' energy: -26.953
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -21.798
tors. eta vs tors. theta energy: -45.380
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -488.213610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.213610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.993217 (E_RNA)
where:
Base-Base interactions energy: -361.306
where: short stacking energy: -139.502
Base-Backbone interact. energy: -1.247
local terms energy: -130.748880
where:
bonds (distance) C4'-P energy: -20.052
bonds (distance) P-C4' energy: -26.479
flat angles C4'-P-C4' energy: -24.796
flat angles P-C4'-P energy: -18.185
tors. eta vs tors. theta energy: -41.238
Dist. restrs. and SS energy: 4.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -529.383460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.383460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.079157 (E_RNA)
where:
Base-Base interactions energy: -397.168
where: short stacking energy: -148.076
Base-Backbone interact. energy: -0.484
local terms energy: -132.427689
where:
bonds (distance) C4'-P energy: -21.218
bonds (distance) P-C4' energy: -25.905
flat angles C4'-P-C4' energy: -26.230
flat angles P-C4'-P energy: -17.084
tors. eta vs tors. theta energy: -41.991
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -442.744849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.744849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.925896 (E_RNA)
where:
Base-Base interactions energy: -343.268
where: short stacking energy: -125.534
Base-Backbone interact. energy: -1.135
local terms energy: -107.522802
where:
bonds (distance) C4'-P energy: -27.517
bonds (distance) P-C4' energy: -10.638
flat angles C4'-P-C4' energy: -22.623
flat angles P-C4'-P energy: -14.243
tors. eta vs tors. theta energy: -32.502
Dist. restrs. and SS energy: 9.181 (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: 4
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -388.833362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.833362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.203602 (E_RNA)
where:
Base-Base interactions energy: -299.646
where: short stacking energy: -120.810
Base-Backbone interact. energy: -0.253
local terms energy: -99.305342
where:
bonds (distance) C4'-P energy: -18.463
bonds (distance) P-C4' energy: -20.445
flat angles C4'-P-C4' energy: -20.253
flat angles P-C4'-P energy: -13.014
tors. eta vs tors. theta energy: -27.130
Dist. restrs. and SS energy: 10.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -604.499894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.499894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.870023 (E_RNA)
where:
Base-Base interactions energy: -442.185
where: short stacking energy: -167.304
Base-Backbone interact. energy: -0.004
local terms energy: -162.681792
where:
bonds (distance) C4'-P energy: -24.859
bonds (distance) P-C4' energy: -27.606
flat angles C4'-P-C4' energy: -31.419
flat angles P-C4'-P energy: -27.507
tors. eta vs tors. theta energy: -51.291
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -607.806225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.806225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.174026 (E_RNA)
where:
Base-Base interactions energy: -449.366
where: short stacking energy: -170.635
Base-Backbone interact. energy: -0.000
local terms energy: -158.807886
where:
bonds (distance) C4'-P energy: -18.833
bonds (distance) P-C4' energy: -31.418
flat angles C4'-P-C4' energy: -33.037
flat angles P-C4'-P energy: -27.117
tors. eta vs tors. theta energy: -48.403
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: 3, replica: 9
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -598.598395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.598395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.770789 (E_RNA)
where:
Base-Base interactions energy: -433.096
where: short stacking energy: -164.734
Base-Backbone interact. energy: -0.399
local terms energy: -165.275636
where:
bonds (distance) C4'-P energy: -26.719
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -31.966
flat angles P-C4'-P energy: -27.445
tors. eta vs tors. theta energy: -50.982
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -594.160229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.160229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.606169 (E_RNA)
where:
Base-Base interactions energy: -437.290
where: short stacking energy: -167.993
Base-Backbone interact. energy: -0.609
local terms energy: -156.707636
where:
bonds (distance) C4'-P energy: -26.643
bonds (distance) P-C4' energy: -23.336
flat angles C4'-P-C4' energy: -34.130
flat angles P-C4'-P energy: -21.678
tors. eta vs tors. theta energy: -50.921
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -528.530732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.530732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.447417 (E_RNA)
where:
Base-Base interactions energy: -391.406
where: short stacking energy: -144.539
Base-Backbone interact. energy: -0.771
local terms energy: -137.269871
where:
bonds (distance) C4'-P energy: -23.286
bonds (distance) P-C4' energy: -24.433
flat angles C4'-P-C4' energy: -31.879
flat angles P-C4'-P energy: -17.453
tors. eta vs tors. theta energy: -40.220
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: 6, replica: 5
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -548.709173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.709173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.294326 (E_RNA)
where:
Base-Base interactions energy: -402.888
where: short stacking energy: -145.557
Base-Backbone interact. energy: -0.372
local terms energy: -146.035191
where:
bonds (distance) C4'-P energy: -23.466
bonds (distance) P-C4' energy: -27.329
flat angles C4'-P-C4' energy: -27.560
flat angles P-C4'-P energy: -25.040
tors. eta vs tors. theta energy: -42.639
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -484.352377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.352377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.045082 (E_RNA)
where:
Base-Base interactions energy: -365.020
where: short stacking energy: -139.103
Base-Backbone interact. energy: -1.103
local terms energy: -126.921806
where:
bonds (distance) C4'-P energy: -21.362
bonds (distance) P-C4' energy: -18.664
flat angles C4'-P-C4' energy: -30.140
flat angles P-C4'-P energy: -21.393
tors. eta vs tors. theta energy: -35.363
Dist. restrs. and SS energy: 8.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -535.142303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.142303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.746072 (E_RNA)
where:
Base-Base interactions energy: -399.801
where: short stacking energy: -146.190
Base-Backbone interact. energy: -0.589
local terms energy: -135.355821
where:
bonds (distance) C4'-P energy: -23.763
bonds (distance) P-C4' energy: -20.139
flat angles C4'-P-C4' energy: -28.142
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -41.163
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: 9, replica: 2
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -428.356458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.356458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.600080 (E_RNA)
where:
Base-Base interactions energy: -320.915
where: short stacking energy: -121.010
Base-Backbone interact. energy: -0.625
local terms energy: -113.060477
where:
bonds (distance) C4'-P energy: -18.865
bonds (distance) P-C4' energy: -23.801
flat angles C4'-P-C4' energy: -22.219
flat angles P-C4'-P energy: -11.557
tors. eta vs tors. theta energy: -36.619
Dist. restrs. and SS energy: 6.244 (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: 4
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -376.726996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.726996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.188410 (E_RNA)
where:
Base-Base interactions energy: -279.508
where: short stacking energy: -107.565
Base-Backbone interact. energy: 2.634
local terms energy: -113.313879
where:
bonds (distance) C4'-P energy: -21.921
bonds (distance) P-C4' energy: -22.093
flat angles C4'-P-C4' energy: -28.050
flat angles P-C4'-P energy: -16.110
tors. eta vs tors. theta energy: -25.141
Dist. restrs. and SS energy: 13.461 (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: 3
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -605.812755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.812755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.046493 (E_RNA)
where:
Base-Base interactions energy: -451.281
where: short stacking energy: -172.740
Base-Backbone interact. energy: -0.001
local terms energy: -154.764014
where:
bonds (distance) C4'-P energy: -24.388
bonds (distance) P-C4' energy: -20.895
flat angles C4'-P-C4' energy: -32.918
flat angles P-C4'-P energy: -26.051
tors. eta vs tors. theta energy: -50.512
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -599.595143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.595143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.040038 (E_RNA)
where:
Base-Base interactions energy: -435.120
where: short stacking energy: -163.814
Base-Backbone interact. energy: -0.200
local terms energy: -164.719098
where:
bonds (distance) C4'-P energy: -30.995
bonds (distance) P-C4' energy: -33.015
flat angles C4'-P-C4' energy: -32.219
flat angles P-C4'-P energy: -18.425
tors. eta vs tors. theta energy: -50.065
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -606.239695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.239695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.355301 (E_RNA)
where:
Base-Base interactions energy: -444.574
where: short stacking energy: -173.204
Base-Backbone interact. energy: -0.334
local terms energy: -161.447290
where:
bonds (distance) C4'-P energy: -25.733
bonds (distance) P-C4' energy: -27.851
flat angles C4'-P-C4' energy: -31.960
flat angles P-C4'-P energy: -25.377
tors. eta vs tors. theta energy: -50.526
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -593.510123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.510123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.165971 (E_RNA)
where:
Base-Base interactions energy: -431.179
where: short stacking energy: -162.615
Base-Backbone interact. energy: -0.002
local terms energy: -162.984960
where:
bonds (distance) C4'-P energy: -27.247
bonds (distance) P-C4' energy: -31.985
flat angles C4'-P-C4' energy: -30.270
flat angles P-C4'-P energy: -25.140
tors. eta vs tors. theta energy: -48.342
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: 44
Temperature: 1.100000
Total energy: -540.182796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.182796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.527365 (E_RNA)
where:
Base-Base interactions energy: -414.831
where: short stacking energy: -152.497
Base-Backbone interact. energy: -0.531
local terms energy: -125.165562
where:
bonds (distance) C4'-P energy: -21.805
bonds (distance) P-C4' energy: -15.815
flat angles C4'-P-C4' energy: -31.828
flat angles P-C4'-P energy: -15.335
tors. eta vs tors. theta energy: -40.382
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: 6, replica: 7
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -521.131448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.131448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.368731 (E_RNA)
where:
Base-Base interactions energy: -390.141
where: short stacking energy: -136.582
Base-Backbone interact. energy: 0.425
local terms energy: -132.653252
where:
bonds (distance) C4'-P energy: -21.682
bonds (distance) P-C4' energy: -24.555
flat angles C4'-P-C4' energy: -31.134
flat angles P-C4'-P energy: -17.103
tors. eta vs tors. theta energy: -38.179
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: 7, replica: 6
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -541.236487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.236487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.339385 (E_RNA)
where:
Base-Base interactions energy: -410.855
where: short stacking energy: -157.532
Base-Backbone interact. energy: 0.057
local terms energy: -132.540740
where:
bonds (distance) C4'-P energy: -24.420
bonds (distance) P-C4' energy: -25.610
flat angles C4'-P-C4' energy: -14.586
flat angles P-C4'-P energy: -24.832
tors. eta vs tors. theta energy: -43.093
Dist. restrs. and SS energy: 2.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -485.659832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.659832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.251179 (E_RNA)
where:
Base-Base interactions energy: -363.044
where: short stacking energy: -134.198
Base-Backbone interact. energy: -0.660
local terms energy: -130.547095
where:
bonds (distance) C4'-P energy: -20.827
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -30.948
flat angles P-C4'-P energy: -13.471
tors. eta vs tors. theta energy: -37.949
Dist. restrs. and SS energy: 8.591 (S_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: 44
Temperature: 1.300000
Total energy: -426.856846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.856846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.721661 (E_RNA)
where:
Base-Base interactions energy: -320.367
where: short stacking energy: -115.631
Base-Backbone interact. energy: -1.454
local terms energy: -109.900726
where:
bonds (distance) C4'-P energy: -19.912
bonds (distance) P-C4' energy: -28.286
flat angles C4'-P-C4' energy: -14.252
flat angles P-C4'-P energy: -16.453
tors. eta vs tors. theta energy: -30.998
Dist. restrs. and SS energy: 4.865 (S_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: 44
Temperature: 1.350000
Total energy: -397.393751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.393751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.170267 (E_RNA)
where:
Base-Base interactions energy: -303.653
where: short stacking energy: -114.381
Base-Backbone interact. energy: 0.532
local terms energy: -110.049776
where:
bonds (distance) C4'-P energy: -18.104
bonds (distance) P-C4' energy: -19.765
flat angles C4'-P-C4' energy: -26.925
flat angles P-C4'-P energy: -18.629
tors. eta vs tors. theta energy: -26.627
Dist. restrs. and SS energy: 15.777 (S_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: 45
Temperature: 0.900000
Total energy: -607.952930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.952930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.068884 (E_RNA)
where:
Base-Base interactions energy: -443.029
where: short stacking energy: -167.979
Base-Backbone interact. energy: -0.000
local terms energy: -165.040196
where:
bonds (distance) C4'-P energy: -31.154
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -33.531
flat angles P-C4'-P energy: -26.093
tors. eta vs tors. theta energy: -47.364
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -606.323227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.323227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.850289 (E_RNA)
where:
Base-Base interactions energy: -448.286
where: short stacking energy: -172.322
Base-Backbone interact. energy: -0.004
local terms energy: -158.560043
where:
bonds (distance) C4'-P energy: -22.760
bonds (distance) P-C4' energy: -29.337
flat angles C4'-P-C4' energy: -32.724
flat angles P-C4'-P energy: -24.538
tors. eta vs tors. theta energy: -49.201
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -588.969560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.969560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.010806 (E_RNA)
where:
Base-Base interactions energy: -443.805
where: short stacking energy: -172.425
Base-Backbone interact. energy: -0.296
local terms energy: -144.910095
where:
bonds (distance) C4'-P energy: -22.972
bonds (distance) P-C4' energy: -23.667
flat angles C4'-P-C4' energy: -32.438
flat angles P-C4'-P energy: -17.939
tors. eta vs tors. theta energy: -47.894
Dist. restrs. and SS energy: 0.041 (S_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: 45
Temperature: 1.050000
Total energy: -589.192206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.192206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.322210 (E_RNA)
where:
Base-Base interactions energy: -433.136
where: short stacking energy: -166.599
Base-Backbone interact. energy: -0.576
local terms energy: -155.610623
where:
bonds (distance) C4'-P energy: -24.671
bonds (distance) P-C4' energy: -23.684
flat angles C4'-P-C4' energy: -31.933
flat angles P-C4'-P energy: -24.782
tors. eta vs tors. theta energy: -50.541
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -540.268523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.268523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.601171 (E_RNA)
where:
Base-Base interactions energy: -401.399
where: short stacking energy: -145.315
Base-Backbone interact. energy: -0.534
local terms energy: -138.668800
where:
bonds (distance) C4'-P energy: -31.884
bonds (distance) P-C4' energy: -22.459
flat angles C4'-P-C4' energy: -28.107
flat angles P-C4'-P energy: -13.960
tors. eta vs tors. theta energy: -42.259
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -540.812877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.812877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.046552 (E_RNA)
where:
Base-Base interactions energy: -415.926
where: short stacking energy: -152.915
Base-Backbone interact. energy: -0.588
local terms energy: -124.533210
where:
bonds (distance) C4'-P energy: -21.677
bonds (distance) P-C4' energy: -20.447
flat angles C4'-P-C4' energy: -21.614
flat angles P-C4'-P energy: -19.912
tors. eta vs tors. theta energy: -40.883
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -519.728352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.728352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.055833 (E_RNA)
where:
Base-Base interactions energy: -395.843
where: short stacking energy: -146.795
Base-Backbone interact. energy: 0.227
local terms energy: -124.439774
where:
bonds (distance) C4'-P energy: -20.160
bonds (distance) P-C4' energy: -19.611
flat angles C4'-P-C4' energy: -25.354
flat angles P-C4'-P energy: -21.713
tors. eta vs tors. theta energy: -37.602
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -471.066132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.066132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.907597 (E_RNA)
where:
Base-Base interactions energy: -353.202
where: short stacking energy: -126.092
Base-Backbone interact. energy: 4.089
local terms energy: -127.794560
where:
bonds (distance) C4'-P energy: -22.004
bonds (distance) P-C4' energy: -24.672
flat angles C4'-P-C4' energy: -27.106
flat angles P-C4'-P energy: -15.343
tors. eta vs tors. theta energy: -38.670
Dist. restrs. and SS energy: 5.841 (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: 2
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -431.269469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.269469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.428163 (E_RNA)
where:
Base-Base interactions energy: -323.968
where: short stacking energy: -118.893
Base-Backbone interact. energy: -1.377
local terms energy: -115.083609
where:
bonds (distance) C4'-P energy: -15.594
bonds (distance) P-C4' energy: -24.414
flat angles C4'-P-C4' energy: -24.336
flat angles P-C4'-P energy: -16.656
tors. eta vs tors. theta energy: -34.084
Dist. restrs. and SS energy: 9.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -396.220690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.220690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.757245 (E_RNA)
where:
Base-Base interactions energy: -290.784
where: short stacking energy: -116.080
Base-Backbone interact. energy: -1.035
local terms energy: -114.937649
where:
bonds (distance) C4'-P energy: -22.378
bonds (distance) P-C4' energy: -18.670
flat angles C4'-P-C4' energy: -28.602
flat angles P-C4'-P energy: -19.208
tors. eta vs tors. theta energy: -26.079
Dist. restrs. and SS energy: 10.537 (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: 46
Temperature: 0.900000
Total energy: -602.233829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.233829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.438183 (E_RNA)
where:
Base-Base interactions energy: -440.931
where: short stacking energy: -164.412
Base-Backbone interact. energy: -0.004
local terms energy: -164.155462
where:
bonds (distance) C4'-P energy: -31.203
bonds (distance) P-C4' energy: -27.867
flat angles C4'-P-C4' energy: -31.044
flat angles P-C4'-P energy: -24.086
tors. eta vs tors. theta energy: -49.956
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.652 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -599.023459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.023459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.072672 (E_RNA)
where:
Base-Base interactions energy: -443.996
where: short stacking energy: -173.098
Base-Backbone interact. energy: -0.156
local terms energy: -154.920864
where:
bonds (distance) C4'-P energy: -26.248
bonds (distance) P-C4' energy: -26.612
flat angles C4'-P-C4' energy: -31.201
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -49.066
Dist. restrs. and SS energy: 0.049 (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: 9
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -603.343869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.343869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.105973 (E_RNA)
where:
Base-Base interactions energy: -438.563
where: short stacking energy: -172.164
Base-Backbone interact. energy: -0.005
local terms energy: -165.538042
where:
bonds (distance) C4'-P energy: -26.514
bonds (distance) P-C4' energy: -31.828
flat angles C4'-P-C4' energy: -34.170
flat angles P-C4'-P energy: -23.939
tors. eta vs tors. theta energy: -49.087
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -587.383581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.383581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.836157 (E_RNA)
where:
Base-Base interactions energy: -439.413
where: short stacking energy: -169.707
Base-Backbone interact. energy: -0.001
local terms energy: -148.422240
where:
bonds (distance) C4'-P energy: -19.728
bonds (distance) P-C4' energy: -27.324
flat angles C4'-P-C4' energy: -29.008
flat angles P-C4'-P energy: -24.380
tors. eta vs tors. theta energy: -47.983
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: 5, replica: 6
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -570.515988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.515988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.804978 (E_RNA)
where:
Base-Base interactions energy: -425.863
where: short stacking energy: -161.638
Base-Backbone interact. energy: -0.284
local terms energy: -144.657539
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -23.831
flat angles C4'-P-C4' energy: -33.391
flat angles P-C4'-P energy: -19.796
tors. eta vs tors. theta energy: -42.982
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: 6, replica: 5
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -550.004300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.004300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.335442 (E_RNA)
where:
Base-Base interactions energy: -407.941
where: short stacking energy: -153.926
Base-Backbone interact. energy: -0.364
local terms energy: -142.031107
where:
bonds (distance) C4'-P energy: -20.034
bonds (distance) P-C4' energy: -30.200
flat angles C4'-P-C4' energy: -25.601
flat angles P-C4'-P energy: -21.281
tors. eta vs tors. theta energy: -44.915
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -519.040549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.040549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.602075 (E_RNA)
where:
Base-Base interactions energy: -390.868
where: short stacking energy: -142.539
Base-Backbone interact. energy: -0.250
local terms energy: -128.483663
where:
bonds (distance) C4'-P energy: -23.055
bonds (distance) P-C4' energy: -22.497
flat angles C4'-P-C4' energy: -22.212
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -37.315
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: 8, replica: 10
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -472.591781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.591781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.217445 (E_RNA)
where:
Base-Base interactions energy: -356.424
where: short stacking energy: -131.829
Base-Backbone interact. energy: 0.507
local terms energy: -124.322422
where:
bonds (distance) C4'-P energy: -24.016
bonds (distance) P-C4' energy: -18.832
flat angles C4'-P-C4' energy: -23.197
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -38.704
Dist. restrs. and SS energy: 7.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -441.895391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.895391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.643886 (E_RNA)
where:
Base-Base interactions energy: -319.860
where: short stacking energy: -130.437
Base-Backbone interact. energy: -1.040
local terms energy: -132.744479
where:
bonds (distance) C4'-P energy: -30.487
bonds (distance) P-C4' energy: -22.885
flat angles C4'-P-C4' energy: -28.021
flat angles P-C4'-P energy: -15.993
tors. eta vs tors. theta energy: -35.358
Dist. restrs. and SS energy: 11.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -413.919132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.919132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.748114 (E_RNA)
where:
Base-Base interactions energy: -302.077
where: short stacking energy: -117.221
Base-Backbone interact. energy: -1.498
local terms energy: -123.172675
where:
bonds (distance) C4'-P energy: -17.273
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -27.469
flat angles P-C4'-P energy: -20.908
tors. eta vs tors. theta energy: -31.933
Dist. restrs. and SS energy: 12.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -603.271135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.271135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.627855 (E_RNA)
where:
Base-Base interactions energy: -437.557
where: short stacking energy: -166.301
Base-Backbone interact. energy: 0.495
local terms energy: -167.026972
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -25.642
flat angles C4'-P-C4' energy: -34.641
flat angles P-C4'-P energy: -26.220
tors. eta vs tors. theta energy: -51.338
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -594.317680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.317680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.574796 (E_RNA)
where:
Base-Base interactions energy: -440.526
where: short stacking energy: -170.157
Base-Backbone interact. energy: -0.001
local terms energy: -154.047674
where:
bonds (distance) C4'-P energy: -25.804
bonds (distance) P-C4' energy: -27.662
flat angles C4'-P-C4' energy: -31.301
flat angles P-C4'-P energy: -21.289
tors. eta vs tors. theta energy: -47.992
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -598.042270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.042270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.190346 (E_RNA)
where:
Base-Base interactions energy: -443.454
where: short stacking energy: -174.139
Base-Backbone interact. energy: -0.001
local terms energy: -154.734528
where:
bonds (distance) C4'-P energy: -24.712
bonds (distance) P-C4' energy: -21.226
flat angles C4'-P-C4' energy: -33.237
flat angles P-C4'-P energy: -27.610
tors. eta vs tors. theta energy: -47.950
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -589.913815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.913815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.206354 (E_RNA)
where:
Base-Base interactions energy: -444.502
where: short stacking energy: -165.031
Base-Backbone interact. energy: -0.002
local terms energy: -145.702040
where:
bonds (distance) C4'-P energy: -26.652
bonds (distance) P-C4' energy: -17.067
flat angles C4'-P-C4' energy: -32.681
flat angles P-C4'-P energy: -21.119
tors. eta vs tors. theta energy: -48.183
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -565.503600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.503600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.766192 (E_RNA)
where:
Base-Base interactions energy: -415.783
where: short stacking energy: -154.030
Base-Backbone interact. energy: -0.338
local terms energy: -149.644534
where:
bonds (distance) C4'-P energy: -22.735
bonds (distance) P-C4' energy: -26.035
flat angles C4'-P-C4' energy: -32.767
flat angles P-C4'-P energy: -25.733
tors. eta vs tors. theta energy: -42.375
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: 6, replica: 5
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -538.759718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.759718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.930186 (E_RNA)
where:
Base-Base interactions energy: -391.708
where: short stacking energy: -139.547
Base-Backbone interact. energy: -0.343
local terms energy: -146.879416
where:
bonds (distance) C4'-P energy: -19.970
bonds (distance) P-C4' energy: -33.523
flat angles C4'-P-C4' energy: -25.614
flat angles P-C4'-P energy: -23.559
tors. eta vs tors. theta energy: -44.214
Dist. restrs. and SS energy: 0.170 (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: 7
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -518.020207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.020207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.844566 (E_RNA)
where:
Base-Base interactions energy: -390.316
where: short stacking energy: -144.281
Base-Backbone interact. energy: -0.727
local terms energy: -129.801601
where:
bonds (distance) C4'-P energy: -20.159
bonds (distance) P-C4' energy: -27.949
flat angles C4'-P-C4' energy: -24.327
flat angles P-C4'-P energy: -20.391
tors. eta vs tors. theta energy: -36.974
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -444.679890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.679890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.980013 (E_RNA)
where:
Base-Base interactions energy: -328.473
where: short stacking energy: -115.194
Base-Backbone interact. energy: -0.772
local terms energy: -121.735454
where:
bonds (distance) C4'-P energy: -24.995
bonds (distance) P-C4' energy: -19.129
flat angles C4'-P-C4' energy: -22.234
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -32.575
Dist. restrs. and SS energy: 6.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -473.229831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.229831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.510796 (E_RNA)
where:
Base-Base interactions energy: -352.957
where: short stacking energy: -133.458
Base-Backbone interact. energy: 0.433
local terms energy: -127.986368
where:
bonds (distance) C4'-P energy: -25.539
bonds (distance) P-C4' energy: -17.652
flat angles C4'-P-C4' energy: -26.156
flat angles P-C4'-P energy: -19.842
tors. eta vs tors. theta energy: -38.797
Dist. restrs. and SS energy: 7.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -379.020420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.020420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.872259 (E_RNA)
where:
Base-Base interactions energy: -284.673
where: short stacking energy: -112.273
Base-Backbone interact. energy: -1.169
local terms energy: -106.030321
where:
bonds (distance) C4'-P energy: -15.922
bonds (distance) P-C4' energy: -21.102
flat angles C4'-P-C4' energy: -25.667
flat angles P-C4'-P energy: -15.306
tors. eta vs tors. theta energy: -28.033
Dist. restrs. and SS energy: 12.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -601.266122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.266122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.429373 (E_RNA)
where:
Base-Base interactions energy: -441.592
where: short stacking energy: -164.667
Base-Backbone interact. energy: -0.004
local terms energy: -159.833005
where:
bonds (distance) C4'-P energy: -25.598
bonds (distance) P-C4' energy: -31.038
flat angles C4'-P-C4' energy: -29.695
flat angles P-C4'-P energy: -25.904
tors. eta vs tors. theta energy: -47.598
Dist. restrs. and SS energy: 0.163 (S_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: -606.391064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.391064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.489482 (E_RNA)
where:
Base-Base interactions energy: -444.672
where: short stacking energy: -169.175
Base-Backbone interact. energy: -0.043
local terms energy: -162.337300
where:
bonds (distance) C4'-P energy: -23.341
bonds (distance) P-C4' energy: -32.255
flat angles C4'-P-C4' energy: -31.091
flat angles P-C4'-P energy: -25.650
tors. eta vs tors. theta energy: -50.000
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -595.159669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.159669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.740904 (E_RNA)
where:
Base-Base interactions energy: -437.921
where: short stacking energy: -166.452
Base-Backbone interact. energy: -0.002
local terms energy: -157.817432
where:
bonds (distance) C4'-P energy: -21.178
bonds (distance) P-C4' energy: -30.652
flat angles C4'-P-C4' energy: -32.700
flat angles P-C4'-P energy: -26.585
tors. eta vs tors. theta energy: -46.701
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -594.511572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.511572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.859327 (E_RNA)
where:
Base-Base interactions energy: -435.970
where: short stacking energy: -167.342
Base-Backbone interact. energy: -0.871
local terms energy: -158.018710
where:
bonds (distance) C4'-P energy: -31.377
bonds (distance) P-C4' energy: -26.125
flat angles C4'-P-C4' energy: -28.224
flat angles P-C4'-P energy: -25.538
tors. eta vs tors. theta energy: -46.755
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -558.777889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.777889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.238662 (E_RNA)
where:
Base-Base interactions energy: -428.109
where: short stacking energy: -159.535
Base-Backbone interact. energy: -0.796
local terms energy: -130.333587
where:
bonds (distance) C4'-P energy: -22.045
bonds (distance) P-C4' energy: -19.050
flat angles C4'-P-C4' energy: -26.428
flat angles P-C4'-P energy: -18.025
tors. eta vs tors. theta energy: -44.786
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: 6, replica: 5
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -551.222045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.222045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.525092 (E_RNA)
where:
Base-Base interactions energy: -420.985
where: short stacking energy: -154.448
Base-Backbone interact. energy: -0.622
local terms energy: -129.918214
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -26.088
flat angles C4'-P-C4' energy: -24.625
flat angles P-C4'-P energy: -17.121
tors. eta vs tors. theta energy: -40.511
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -536.743925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.743925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.944960 (E_RNA)
where:
Base-Base interactions energy: -395.250
where: short stacking energy: -137.598
Base-Backbone interact. energy: -0.447
local terms energy: -141.247815
where:
bonds (distance) C4'-P energy: -21.731
bonds (distance) P-C4' energy: -29.352
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -22.510
tors. eta vs tors. theta energy: -37.511
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -446.932142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.932142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.795851 (E_RNA)
where:
Base-Base interactions energy: -333.956
where: short stacking energy: -122.781
Base-Backbone interact. energy: -1.275
local terms energy: -122.564683
where:
bonds (distance) C4'-P energy: -20.383
bonds (distance) P-C4' energy: -24.683
flat angles C4'-P-C4' energy: -25.380
flat angles P-C4'-P energy: -18.135
tors. eta vs tors. theta energy: -33.984
Dist. restrs. and SS energy: 10.864 (S_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: 48
Temperature: 1.300000
Total energy: -466.012979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.012979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.279112 (E_RNA)
where:
Base-Base interactions energy: -347.111
where: short stacking energy: -136.091
Base-Backbone interact. energy: -0.460
local terms energy: -130.708309
where:
bonds (distance) C4'-P energy: -28.217
bonds (distance) P-C4' energy: -18.746
flat angles C4'-P-C4' energy: -25.081
flat angles P-C4'-P energy: -22.202
tors. eta vs tors. theta energy: -36.462
Dist. restrs. and SS energy: 12.266 (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: 4
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -377.182586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.182586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.414049 (E_RNA)
where:
Base-Base interactions energy: -279.690
where: short stacking energy: -103.537
Base-Backbone interact. energy: 6.504
local terms energy: -116.228427
where:
bonds (distance) C4'-P energy: -23.078
bonds (distance) P-C4' energy: -25.875
flat angles C4'-P-C4' energy: -18.607
flat angles P-C4'-P energy: -16.645
tors. eta vs tors. theta energy: -32.024
Dist. restrs. and SS energy: 12.231 (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: 9
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -603.874393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.874393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.026447 (E_RNA)
where:
Base-Base interactions energy: -436.625
where: short stacking energy: -165.549
Base-Backbone interact. energy: -0.044
local terms energy: -167.357220
where:
bonds (distance) C4'-P energy: -30.588
bonds (distance) P-C4' energy: -27.564
flat angles C4'-P-C4' energy: -33.342
flat angles P-C4'-P energy: -24.480
tors. eta vs tors. theta energy: -51.383
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -603.819430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.819430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.895004 (E_RNA)
where:
Base-Base interactions energy: -450.596
where: short stacking energy: -169.915
Base-Backbone interact. energy: -0.001
local terms energy: -153.297502
where:
bonds (distance) C4'-P energy: -22.696
bonds (distance) P-C4' energy: -27.828
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -22.043
tors. eta vs tors. theta energy: -48.823
Dist. restrs. and SS energy: 0.076 (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: 1
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -590.271515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.271515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.607488 (E_RNA)
where:
Base-Base interactions energy: -433.901
where: short stacking energy: -165.324
Base-Backbone interact. energy: -0.132
local terms energy: -156.745013
where:
bonds (distance) C4'-P energy: -23.931
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -34.059
flat angles P-C4'-P energy: -20.518
tors. eta vs tors. theta energy: -51.491
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -589.100877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.100877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.677566 (E_RNA)
where:
Base-Base interactions energy: -437.763
where: short stacking energy: -166.763
Base-Backbone interact. energy: -0.001
local terms energy: -151.913281
where:
bonds (distance) C4'-P energy: -28.418
bonds (distance) P-C4' energy: -26.942
flat angles C4'-P-C4' energy: -28.884
flat angles P-C4'-P energy: -20.066
tors. eta vs tors. theta energy: -47.605
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: 5, replica: 6
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -563.237045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.237045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.878384 (E_RNA)
where:
Base-Base interactions energy: -417.918
where: short stacking energy: -152.695
Base-Backbone interact. energy: -0.092
local terms energy: -145.869016
where:
bonds (distance) C4'-P energy: -22.969
bonds (distance) P-C4' energy: -26.398
flat angles C4'-P-C4' energy: -28.502
flat angles P-C4'-P energy: -22.010
tors. eta vs tors. theta energy: -45.990
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: 49
Temperature: 1.150000
Total energy: -571.864233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.864233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.455208 (E_RNA)
where:
Base-Base interactions energy: -422.653
where: short stacking energy: -156.057
Base-Backbone interact. energy: -0.430
local terms energy: -149.371796
where:
bonds (distance) C4'-P energy: -18.266
bonds (distance) P-C4' energy: -27.595
flat angles C4'-P-C4' energy: -32.129
flat angles P-C4'-P energy: -25.319
tors. eta vs tors. theta energy: -46.063
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -537.617972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.617972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.497420 (E_RNA)
where:
Base-Base interactions energy: -396.344
where: short stacking energy: -145.346
Base-Backbone interact. energy: -0.016
local terms energy: -142.137175
where:
bonds (distance) C4'-P energy: -26.909
bonds (distance) P-C4' energy: -27.419
flat angles C4'-P-C4' energy: -29.481
flat angles P-C4'-P energy: -20.423
tors. eta vs tors. theta energy: -37.905
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -485.945381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.945381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.517614 (E_RNA)
where:
Base-Base interactions energy: -365.620
where: short stacking energy: -137.819
Base-Backbone interact. energy: -0.100
local terms energy: -130.797546
where:
bonds (distance) C4'-P energy: -17.776
bonds (distance) P-C4' energy: -23.983
flat angles C4'-P-C4' energy: -24.536
flat angles P-C4'-P energy: -25.094
tors. eta vs tors. theta energy: -39.408
Dist. restrs. and SS energy: 10.572 (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: 2
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -456.610098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.610098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.979069 (E_RNA)
where:
Base-Base interactions energy: -334.308
where: short stacking energy: -123.613
Base-Backbone interact. energy: -1.134
local terms energy: -134.536975
where:
bonds (distance) C4'-P energy: -24.910
bonds (distance) P-C4' energy: -26.176
flat angles C4'-P-C4' energy: -28.108
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -37.166
Dist. restrs. and SS energy: 13.369 (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: 4
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -383.019967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.019967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.755214 (E_RNA)
where:
Base-Base interactions energy: -285.045
where: short stacking energy: -94.298
Base-Backbone interact. energy: 1.175
local terms energy: -108.884837
where:
bonds (distance) C4'-P energy: -23.395
bonds (distance) P-C4' energy: -20.900
flat angles C4'-P-C4' energy: -22.619
flat angles P-C4'-P energy: -17.017
tors. eta vs tors. theta energy: -24.954
Dist. restrs. and SS energy: 9.735 (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: 9
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -611.453905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.453905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.597886 (E_RNA)
where:
Base-Base interactions energy: -449.107
where: short stacking energy: -173.016
Base-Backbone interact. energy: -0.043
local terms energy: -162.447887
where:
bonds (distance) C4'-P energy: -24.132
bonds (distance) P-C4' energy: -30.859
flat angles C4'-P-C4' energy: -31.536
flat angles P-C4'-P energy: -25.044
tors. eta vs tors. theta energy: -50.877
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -604.282540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.282540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.484723 (E_RNA)
where:
Base-Base interactions energy: -449.015
where: short stacking energy: -173.632
Base-Backbone interact. energy: -0.002
local terms energy: -155.467651
where:
bonds (distance) C4'-P energy: -28.117
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -32.357
flat angles P-C4'-P energy: -26.524
tors. eta vs tors. theta energy: -48.332
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -585.763134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.763134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.451604 (E_RNA)
where:
Base-Base interactions energy: -426.089
where: short stacking energy: -161.797
Base-Backbone interact. energy: -0.000
local terms energy: -160.891234
where:
bonds (distance) C4'-P energy: -25.621
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -33.436
flat angles P-C4'-P energy: -24.786
tors. eta vs tors. theta energy: -49.625
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -597.247924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.247924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.663784 (E_RNA)
where:
Base-Base interactions energy: -438.890
where: short stacking energy: -166.878
Base-Backbone interact. energy: -0.321
local terms energy: -158.453090
where:
bonds (distance) C4'-P energy: -25.834
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -33.356
flat angles P-C4'-P energy: -22.008
tors. eta vs tors. theta energy: -50.258
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -580.165108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.165108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.224854 (E_RNA)
where:
Base-Base interactions energy: -428.941
where: short stacking energy: -158.763
Base-Backbone interact. energy: -0.869
local terms energy: -150.415488
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -28.845
flat angles C4'-P-C4' energy: -33.618
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -43.692
Dist. restrs. and SS energy: 0.060 (S_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: 50
Temperature: 1.150000
Total energy: -580.910643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.910643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.170439 (E_RNA)
where:
Base-Base interactions energy: -421.826
where: short stacking energy: -156.566
Base-Backbone interact. energy: -0.547
local terms energy: -158.797280
where:
bonds (distance) C4'-P energy: -28.968
bonds (distance) P-C4' energy: -28.293
flat angles C4'-P-C4' energy: -32.367
flat angles P-C4'-P energy: -22.536
tors. eta vs tors. theta energy: -46.632
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -497.731250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.731250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.964911 (E_RNA)
where:
Base-Base interactions energy: -365.492
where: short stacking energy: -137.998
Base-Backbone interact. energy: -0.560
local terms energy: -139.913466
where:
bonds (distance) C4'-P energy: -24.124
bonds (distance) P-C4' energy: -26.820
flat angles C4'-P-C4' energy: -28.446
flat angles P-C4'-P energy: -19.540
tors. eta vs tors. theta energy: -40.984
Dist. restrs. and SS energy: 8.234 (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: 7
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -512.303939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.303939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.796518 (E_RNA)
where:
Base-Base interactions energy: -407.282
where: short stacking energy: -150.643
Base-Backbone interact. energy: 2.546
local terms energy: -108.061113
where:
bonds (distance) C4'-P energy: -14.223
bonds (distance) P-C4' energy: -16.822
flat angles C4'-P-C4' energy: -26.837
flat angles P-C4'-P energy: -14.216
tors. eta vs tors. theta energy: -35.963
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: 9, replica: 2
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -446.982757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.982757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.086169 (E_RNA)
where:
Base-Base interactions energy: -343.031
where: short stacking energy: -126.838
Base-Backbone interact. energy: -0.746
local terms energy: -110.309404
where:
bonds (distance) C4'-P energy: -17.283
bonds (distance) P-C4' energy: -18.517
flat angles C4'-P-C4' energy: -26.144
flat angles P-C4'-P energy: -14.797
tors. eta vs tors. theta energy: -33.569
Dist. restrs. and SS energy: 7.103 (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: 4
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -379.636880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.636880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.469798 (E_RNA)
where:
Base-Base interactions energy: -286.838
where: short stacking energy: -111.859
Base-Backbone interact. energy: 0.955
local terms energy: -102.586869
where:
bonds (distance) C4'-P energy: -16.076
bonds (distance) P-C4' energy: -17.184
flat angles C4'-P-C4' energy: -24.827
flat angles P-C4'-P energy: -16.602
tors. eta vs tors. theta energy: -27.898
Dist. restrs. and SS energy: 8.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -607.508457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.508457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.605649 (E_RNA)
where:
Base-Base interactions energy: -444.918
where: short stacking energy: -171.890
Base-Backbone interact. energy: -0.002
local terms energy: -162.684954
where:
bonds (distance) C4'-P energy: -28.632
bonds (distance) P-C4' energy: -29.199
flat angles C4'-P-C4' energy: -31.358
flat angles P-C4'-P energy: -25.031
tors. eta vs tors. theta energy: -48.465
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -609.963540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.963540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.273614 (E_RNA)
where:
Base-Base interactions energy: -442.091
where: short stacking energy: -167.551
Base-Backbone interact. energy: -0.001
local terms energy: -168.181589
where:
bonds (distance) C4'-P energy: -29.878
bonds (distance) P-C4' energy: -31.247
flat angles C4'-P-C4' energy: -31.743
flat angles P-C4'-P energy: -25.112
tors. eta vs tors. theta energy: -50.202
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: 3, replica: 1
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -586.480480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.480480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.584123 (E_RNA)
where:
Base-Base interactions energy: -431.157
where: short stacking energy: -164.198
Base-Backbone interact. energy: -0.001
local terms energy: -155.426038
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -28.843
flat angles C4'-P-C4' energy: -27.340
flat angles P-C4'-P energy: -24.264
tors. eta vs tors. theta energy: -48.412
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -589.961007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.961007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.095681 (E_RNA)
where:
Base-Base interactions energy: -432.839
where: short stacking energy: -162.857
Base-Backbone interact. energy: -0.006
local terms energy: -157.250548
where:
bonds (distance) C4'-P energy: -29.058
bonds (distance) P-C4' energy: -26.978
flat angles C4'-P-C4' energy: -33.034
flat angles P-C4'-P energy: -20.736
tors. eta vs tors. theta energy: -47.445
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -570.604847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.604847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.048668 (E_RNA)
where:
Base-Base interactions energy: -421.812
where: short stacking energy: -158.630
Base-Backbone interact. energy: -0.685
local terms energy: -149.830473
where:
bonds (distance) C4'-P energy: -23.974
bonds (distance) P-C4' energy: -30.168
flat angles C4'-P-C4' energy: -27.710
flat angles P-C4'-P energy: -24.975
tors. eta vs tors. theta energy: -43.003
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -563.841265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.841265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.647286 (E_RNA)
where:
Base-Base interactions energy: -410.958
where: short stacking energy: -154.665
Base-Backbone interact. energy: -0.310
local terms energy: -153.379484
where:
bonds (distance) C4'-P energy: -28.536
bonds (distance) P-C4' energy: -25.742
flat angles C4'-P-C4' energy: -32.358
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -44.555
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -488.855431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.855431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.786689 (E_RNA)
where:
Base-Base interactions energy: -358.894
where: short stacking energy: -130.538
Base-Backbone interact. energy: -0.182
local terms energy: -134.711148
where:
bonds (distance) C4'-P energy: -26.562
bonds (distance) P-C4' energy: -26.182
flat angles C4'-P-C4' energy: -25.496
flat angles P-C4'-P energy: -17.083
tors. eta vs tors. theta energy: -39.387
Dist. restrs. and SS energy: 4.931 (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: 7
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -534.805203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.805203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.823105 (E_RNA)
where:
Base-Base interactions energy: -395.731
where: short stacking energy: -148.154
Base-Backbone interact. energy: -0.427
local terms energy: -139.665443
where:
bonds (distance) C4'-P energy: -25.164
bonds (distance) P-C4' energy: -27.067
flat angles C4'-P-C4' energy: -29.104
flat angles P-C4'-P energy: -24.453
tors. eta vs tors. theta energy: -33.878
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -448.814512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.814512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.996812 (E_RNA)
where:
Base-Base interactions energy: -332.503
where: short stacking energy: -122.768
Base-Backbone interact. energy: 1.733
local terms energy: -128.226553
where:
bonds (distance) C4'-P energy: -27.141
bonds (distance) P-C4' energy: -24.205
flat angles C4'-P-C4' energy: -24.567
flat angles P-C4'-P energy: -19.699
tors. eta vs tors. theta energy: -32.615
Dist. restrs. and SS energy: 10.182 (S_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: 51
Temperature: 1.350000
Total energy: -369.398911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.398911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.296798 (E_RNA)
where:
Base-Base interactions energy: -265.450
where: short stacking energy: -108.442
Base-Backbone interact. energy: -1.457
local terms energy: -115.390030
where:
bonds (distance) C4'-P energy: -25.551
bonds (distance) P-C4' energy: -21.347
flat angles C4'-P-C4' energy: -23.164
flat angles P-C4'-P energy: -17.647
tors. eta vs tors. theta energy: -27.682
Dist. restrs. and SS energy: 12.898 (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: 52
Temperature: 0.900000
Total energy: -610.724027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.724027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.762380 (E_RNA)
where:
Base-Base interactions energy: -441.933
where: short stacking energy: -173.069
Base-Backbone interact. energy: -0.002
local terms energy: -168.827305
where:
bonds (distance) C4'-P energy: -27.286
bonds (distance) P-C4' energy: -32.474
flat angles C4'-P-C4' energy: -31.281
flat angles P-C4'-P energy: -25.345
tors. eta vs tors. theta energy: -52.443
Dist. restrs. and SS energy: 0.038 (S_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: 52
Temperature: 0.950000
Total energy: -602.520479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.520479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.171910 (E_RNA)
where:
Base-Base interactions energy: -436.874
where: short stacking energy: -165.050
Base-Backbone interact. energy: -0.003
local terms energy: -166.293944
where:
bonds (distance) C4'-P energy: -32.488
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -33.322
flat angles P-C4'-P energy: -21.797
tors. eta vs tors. theta energy: -50.029
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: 3
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -589.097030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.097030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.158176 (E_RNA)
where:
Base-Base interactions energy: -427.365
where: short stacking energy: -163.010
Base-Backbone interact. energy: -0.006
local terms energy: -161.786565
where:
bonds (distance) C4'-P energy: -31.637
bonds (distance) P-C4' energy: -27.942
flat angles C4'-P-C4' energy: -30.234
flat angles P-C4'-P energy: -23.372
tors. eta vs tors. theta energy: -48.602
Dist. restrs. and SS energy: 0.061 (S_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: 52
Temperature: 1.050000
Total energy: -594.849527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.849527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.174639 (E_RNA)
where:
Base-Base interactions energy: -437.806
where: short stacking energy: -169.548
Base-Backbone interact. energy: -0.003
local terms energy: -157.364783
where:
bonds (distance) C4'-P energy: -28.379
bonds (distance) P-C4' energy: -22.043
flat angles C4'-P-C4' energy: -33.237
flat angles P-C4'-P energy: -22.590
tors. eta vs tors. theta energy: -51.116
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: 5, replica: 6
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -580.390773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.390773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.702297 (E_RNA)
where:
Base-Base interactions energy: -430.848
where: short stacking energy: -164.953
Base-Backbone interact. energy: -0.210
local terms energy: -149.644003
where:
bonds (distance) C4'-P energy: -24.598
bonds (distance) P-C4' energy: -23.469
flat angles C4'-P-C4' energy: -34.143
flat angles P-C4'-P energy: -24.579
tors. eta vs tors. theta energy: -42.855
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -556.738632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.738632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.311497 (E_RNA)
where:
Base-Base interactions energy: -419.151
where: short stacking energy: -158.737
Base-Backbone interact. energy: -0.226
local terms energy: -140.360179
where:
bonds (distance) C4'-P energy: -17.065
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -26.587
flat angles P-C4'-P energy: -24.127
tors. eta vs tors. theta energy: -44.327
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.425 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -537.947837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.947837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.649527 (E_RNA)
where:
Base-Base interactions energy: -404.343
where: short stacking energy: -154.915
Base-Backbone interact. energy: -0.602
local terms energy: -133.704503
where:
bonds (distance) C4'-P energy: -24.590
bonds (distance) P-C4' energy: -22.570
flat angles C4'-P-C4' energy: -27.149
flat angles P-C4'-P energy: -17.483
tors. eta vs tors. theta energy: -41.912
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -487.865171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.865171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.876811 (E_RNA)
where:
Base-Base interactions energy: -365.922
where: short stacking energy: -139.407
Base-Backbone interact. energy: -0.175
local terms energy: -127.240352
where:
bonds (distance) C4'-P energy: -24.008
bonds (distance) P-C4' energy: -16.051
flat angles C4'-P-C4' energy: -30.239
flat angles P-C4'-P energy: -15.901
tors. eta vs tors. theta energy: -41.041
Dist. restrs. and SS energy: 5.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -468.314792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.314792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.534296 (E_RNA)
where:
Base-Base interactions energy: -345.278
where: short stacking energy: -130.956
Base-Backbone interact. energy: -1.514
local terms energy: -129.742099
where:
bonds (distance) C4'-P energy: -25.079
bonds (distance) P-C4' energy: -26.222
flat angles C4'-P-C4' energy: -25.820
flat angles P-C4'-P energy: -18.389
tors. eta vs tors. theta energy: -34.233
Dist. restrs. and SS energy: 8.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -373.835613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.835613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.620832 (E_RNA)
where:
Base-Base interactions energy: -277.221
where: short stacking energy: -110.174
Base-Backbone interact. energy: -1.093
local terms energy: -106.307336
where:
bonds (distance) C4'-P energy: -15.219
bonds (distance) P-C4' energy: -28.007
flat angles C4'-P-C4' energy: -16.451
flat angles P-C4'-P energy: -18.032
tors. eta vs tors. theta energy: -28.598
Dist. restrs. and SS energy: 10.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -609.879528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.879528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.983809 (E_RNA)
where:
Base-Base interactions energy: -442.761
where: short stacking energy: -173.322
Base-Backbone interact. energy: -0.001
local terms energy: -167.221741
where:
bonds (distance) C4'-P energy: -25.364
bonds (distance) P-C4' energy: -29.923
flat angles C4'-P-C4' energy: -32.846
flat angles P-C4'-P energy: -26.560
tors. eta vs tors. theta energy: -52.529
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -596.676093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.676093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.877752 (E_RNA)
where:
Base-Base interactions energy: -434.130
where: short stacking energy: -165.110
Base-Backbone interact. energy: -0.002
local terms energy: -162.745012
where:
bonds (distance) C4'-P energy: -29.460
bonds (distance) P-C4' energy: -33.345
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -47.991
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -608.671269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.671269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.895946 (E_RNA)
where:
Base-Base interactions energy: -443.018
where: short stacking energy: -171.505
Base-Backbone interact. energy: -0.001
local terms energy: -165.877440
where:
bonds (distance) C4'-P energy: -24.906
bonds (distance) P-C4' energy: -29.208
flat angles C4'-P-C4' energy: -35.348
flat angles P-C4'-P energy: -25.621
tors. eta vs tors. theta energy: -50.794
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -594.162995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.162995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.272096 (E_RNA)
where:
Base-Base interactions energy: -447.839
where: short stacking energy: -172.085
Base-Backbone interact. energy: -0.001
local terms energy: -146.432341
where:
bonds (distance) C4'-P energy: -24.424
bonds (distance) P-C4' energy: -19.471
flat angles C4'-P-C4' energy: -28.989
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -49.566
Dist. restrs. and SS energy: 0.109 (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: 6
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -567.859418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.859418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.982151 (E_RNA)
where:
Base-Base interactions energy: -417.194
where: short stacking energy: -152.678
Base-Backbone interact. energy: -1.461
local terms energy: -149.327035
where:
bonds (distance) C4'-P energy: -28.698
bonds (distance) P-C4' energy: -26.795
flat angles C4'-P-C4' energy: -25.117
flat angles P-C4'-P energy: -24.573
tors. eta vs tors. theta energy: -44.144
Dist. restrs. and SS energy: 0.123 (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: 7
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -543.123480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.123480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.266833 (E_RNA)
where:
Base-Base interactions energy: -410.647
where: short stacking energy: -151.947
Base-Backbone interact. energy: -0.385
local terms energy: -132.234051
where:
bonds (distance) C4'-P energy: -18.381
bonds (distance) P-C4' energy: -17.972
flat angles C4'-P-C4' energy: -32.627
flat angles P-C4'-P energy: -22.665
tors. eta vs tors. theta energy: -40.589
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -547.850785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.850785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.935165 (E_RNA)
where:
Base-Base interactions energy: -401.629
where: short stacking energy: -148.429
Base-Backbone interact. energy: -0.647
local terms energy: -145.658804
where:
bonds (distance) C4'-P energy: -28.131
bonds (distance) P-C4' energy: -27.293
flat angles C4'-P-C4' energy: -30.240
flat angles P-C4'-P energy: -17.036
tors. eta vs tors. theta energy: -42.959
Dist. restrs. and SS energy: 0.084 (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: 10
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -482.192969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.192969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.133402 (E_RNA)
where:
Base-Base interactions energy: -362.242
where: short stacking energy: -143.274
Base-Backbone interact. energy: -0.474
local terms energy: -129.516520
where:
bonds (distance) C4'-P energy: -13.858
bonds (distance) P-C4' energy: -20.853
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -21.004
tors. eta vs tors. theta energy: -42.964
Dist. restrs. and SS energy: 8.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -471.537586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.537586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.047168 (E_RNA)
where:
Base-Base interactions energy: -345.761
where: short stacking energy: -127.152
Base-Backbone interact. energy: -1.259
local terms energy: -134.027705
where:
bonds (distance) C4'-P energy: -26.326
bonds (distance) P-C4' energy: -24.834
flat angles C4'-P-C4' energy: -26.326
flat angles P-C4'-P energy: -21.525
tors. eta vs tors. theta energy: -35.017
Dist. restrs. and SS energy: 9.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -376.556746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.556746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.607629 (E_RNA)
where:
Base-Base interactions energy: -276.814
where: short stacking energy: -104.745
Base-Backbone interact. energy: -1.236
local terms energy: -108.558360
where:
bonds (distance) C4'-P energy: -17.934
bonds (distance) P-C4' energy: -25.624
flat angles C4'-P-C4' energy: -22.086
flat angles P-C4'-P energy: -16.982
tors. eta vs tors. theta energy: -25.933
Dist. restrs. and SS energy: 10.051 (S_DIST_RNA)
chem. 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: -614.907963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.907963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.027253 (E_RNA)
where:
Base-Base interactions energy: -445.475
where: short stacking energy: -169.647
Base-Backbone interact. energy: -0.041
local terms energy: -169.510797
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -32.607
flat angles C4'-P-C4' energy: -32.370
flat angles P-C4'-P energy: -24.978
tors. eta vs tors. theta energy: -51.880
Dist. restrs. and SS energy: 0.119 (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: 3
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -609.570048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.570048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.810817 (E_RNA)
where:
Base-Base interactions energy: -444.317
where: short stacking energy: -169.314
Base-Backbone interact. energy: -0.000
local terms energy: -165.493614
where:
bonds (distance) C4'-P energy: -32.655
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -23.809
tors. eta vs tors. theta energy: -49.352
Dist. restrs. and SS energy: 0.241 (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: 9
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -605.644883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.644883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.981195 (E_RNA)
where:
Base-Base interactions energy: -445.892
where: short stacking energy: -173.177
Base-Backbone interact. energy: -0.123
local terms energy: -159.966143
where:
bonds (distance) C4'-P energy: -27.213
bonds (distance) P-C4' energy: -29.646
flat angles C4'-P-C4' energy: -32.561
flat angles P-C4'-P energy: -21.455
tors. eta vs tors. theta energy: -49.092
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -593.719516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.719516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.015526 (E_RNA)
where:
Base-Base interactions energy: -428.899
where: short stacking energy: -159.465
Base-Backbone interact. energy: -0.000
local terms energy: -166.039363
where:
bonds (distance) C4'-P energy: -28.028
bonds (distance) P-C4' energy: -30.794
flat angles C4'-P-C4' energy: -33.206
flat angles P-C4'-P energy: -24.345
tors. eta vs tors. theta energy: -49.666
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -575.940444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.940444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.170912 (E_RNA)
where:
Base-Base interactions energy: -424.475
where: short stacking energy: -161.888
Base-Backbone interact. energy: -0.316
local terms energy: -151.379996
where:
bonds (distance) C4'-P energy: -28.478
bonds (distance) P-C4' energy: -25.441
flat angles C4'-P-C4' energy: -27.650
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -45.588
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -523.827383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.827383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.181092 (E_RNA)
where:
Base-Base interactions energy: -395.107
where: short stacking energy: -145.798
Base-Backbone interact. energy: -1.106
local terms energy: -127.967167
where:
bonds (distance) C4'-P energy: -27.800
bonds (distance) P-C4' energy: -23.264
flat angles C4'-P-C4' energy: -26.310
flat angles P-C4'-P energy: -15.979
tors. eta vs tors. theta energy: -34.613
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -496.053204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.053204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.754629 (E_RNA)
where:
Base-Base interactions energy: -376.777
where: short stacking energy: -143.717
Base-Backbone interact. energy: -0.019
local terms energy: -126.957958
where:
bonds (distance) C4'-P energy: -23.349
bonds (distance) P-C4' energy: -24.314
flat angles C4'-P-C4' energy: -22.954
flat angles P-C4'-P energy: -18.891
tors. eta vs tors. theta energy: -37.450
Dist. restrs. and SS energy: 7.701 (S_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: -549.225059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.225059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.657325 (E_RNA)
where:
Base-Base interactions energy: -403.322
where: short stacking energy: -148.321
Base-Backbone interact. energy: -1.016
local terms energy: -145.320139
where:
bonds (distance) C4'-P energy: -25.180
bonds (distance) P-C4' energy: -33.588
flat angles C4'-P-C4' energy: -20.245
flat angles P-C4'-P energy: -22.389
tors. eta vs tors. theta energy: -43.918
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: 9, replica: 2
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -460.937407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.937407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.262029 (E_RNA)
where:
Base-Base interactions energy: -340.501
where: short stacking energy: -121.887
Base-Backbone interact. energy: -0.681
local terms energy: -125.079862
where:
bonds (distance) C4'-P energy: -27.448
bonds (distance) P-C4' energy: -27.115
flat angles C4'-P-C4' energy: -19.468
flat angles P-C4'-P energy: -15.737
tors. eta vs tors. theta energy: -35.312
Dist. restrs. and SS energy: 5.325 (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: 54
Temperature: 1.350000
Total energy: -355.910857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.910857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.919336 (E_RNA)
where:
Base-Base interactions energy: -281.946
where: short stacking energy: -105.111
Base-Backbone interact. energy: 1.771
local terms energy: -91.745141
where:
bonds (distance) C4'-P energy: -14.379
bonds (distance) P-C4' energy: -23.596
flat angles C4'-P-C4' energy: -14.772
flat angles P-C4'-P energy: -11.054
tors. eta vs tors. theta energy: -27.943
Dist. restrs. and SS energy: 16.008 (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: 55
Temperature: 0.900000
Total energy: -614.907776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.907776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.997736 (E_RNA)
where:
Base-Base interactions energy: -452.665
where: short stacking energy: -171.746
Base-Backbone interact. energy: -0.000
local terms energy: -162.332092
where:
bonds (distance) C4'-P energy: -18.161
bonds (distance) P-C4' energy: -30.708
flat angles C4'-P-C4' energy: -36.090
flat angles P-C4'-P energy: -26.322
tors. eta vs tors. theta energy: -51.052
Dist. restrs. and SS energy: 0.090 (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: 9
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -603.894733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.894733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.174299 (E_RNA)
where:
Base-Base interactions energy: -442.615
where: short stacking energy: -169.824
Base-Backbone interact. energy: -0.002
local terms energy: -161.556960
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -29.399
flat angles C4'-P-C4' energy: -32.622
flat angles P-C4'-P energy: -24.276
tors. eta vs tors. theta energy: -50.130
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -593.621028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.621028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.810088 (E_RNA)
where:
Base-Base interactions energy: -438.238
where: short stacking energy: -169.794
Base-Backbone interact. energy: -0.005
local terms energy: -156.204511
where:
bonds (distance) C4'-P energy: -27.755
bonds (distance) P-C4' energy: -29.952
flat angles C4'-P-C4' energy: -33.460
flat angles P-C4'-P energy: -17.019
tors. eta vs tors. theta energy: -48.018
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -576.239061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.239061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.566410 (E_RNA)
where:
Base-Base interactions energy: -422.740
where: short stacking energy: -156.965
Base-Backbone interact. energy: -0.231
local terms energy: -153.624166
where:
bonds (distance) C4'-P energy: -28.791
bonds (distance) P-C4' energy: -28.314
flat angles C4'-P-C4' energy: -30.284
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -45.355
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -584.466297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.466297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.677867 (E_RNA)
where:
Base-Base interactions energy: -430.087
where: short stacking energy: -163.377
Base-Backbone interact. energy: -0.046
local terms energy: -154.544673
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -26.884
flat angles C4'-P-C4' energy: -29.902
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -46.739
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -523.914317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.914317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.653576 (E_RNA)
where:
Base-Base interactions energy: -380.026
where: short stacking energy: -139.523
Base-Backbone interact. energy: -0.850
local terms energy: -157.333036
where:
bonds (distance) C4'-P energy: -31.239
bonds (distance) P-C4' energy: -31.569
flat angles C4'-P-C4' energy: -28.805
flat angles P-C4'-P energy: -23.045
tors. eta vs tors. theta energy: -42.675
Dist. restrs. and SS energy: 12.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -524.005703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.005703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.135039 (E_RNA)
where:
Base-Base interactions energy: -400.537
where: short stacking energy: -147.076
Base-Backbone interact. energy: -0.127
local terms energy: -124.471148
where:
bonds (distance) C4'-P energy: -19.998
bonds (distance) P-C4' energy: -21.955
flat angles C4'-P-C4' energy: -31.322
flat angles P-C4'-P energy: -13.151
tors. eta vs tors. theta energy: -38.046
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: 5
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -520.445507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.445507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.895583 (E_RNA)
where:
Base-Base interactions energy: -388.488
where: short stacking energy: -138.194
Base-Backbone interact. energy: 0.844
local terms energy: -134.251445
where:
bonds (distance) C4'-P energy: -20.717
bonds (distance) P-C4' energy: -28.146
flat angles C4'-P-C4' energy: -24.586
flat angles P-C4'-P energy: -18.758
tors. eta vs tors. theta energy: -42.044
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: 9, replica: 2
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -446.108998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.108998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.068667 (E_RNA)
where:
Base-Base interactions energy: -343.396
where: short stacking energy: -133.518
Base-Backbone interact. energy: -0.964
local terms energy: -117.708452
where:
bonds (distance) C4'-P energy: -17.400
bonds (distance) P-C4' energy: -23.161
flat angles C4'-P-C4' energy: -25.589
flat angles P-C4'-P energy: -18.611
tors. eta vs tors. theta energy: -32.948
Dist. restrs. and SS energy: 15.960 (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: 4
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -375.989572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.989572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.817829 (E_RNA)
where:
Base-Base interactions energy: -276.934
where: short stacking energy: -107.830
Base-Backbone interact. energy: -1.220
local terms energy: -110.663825
where:
bonds (distance) C4'-P energy: -23.063
bonds (distance) P-C4' energy: -29.076
flat angles C4'-P-C4' energy: -18.741
flat angles P-C4'-P energy: -12.443
tors. eta vs tors. theta energy: -27.340
Dist. restrs. and SS energy: 12.828 (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: 9
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -613.433977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.433977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.636904 (E_RNA)
where:
Base-Base interactions energy: -438.719
where: short stacking energy: -165.889
Base-Backbone interact. energy: -0.000
local terms energy: -174.917363
where:
bonds (distance) C4'-P energy: -28.661
bonds (distance) P-C4' energy: -33.641
flat angles C4'-P-C4' energy: -33.842
flat angles P-C4'-P energy: -28.381
tors. eta vs tors. theta energy: -50.393
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -614.716315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.716315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.878068 (E_RNA)
where:
Base-Base interactions energy: -442.119
where: short stacking energy: -171.904
Base-Backbone interact. energy: -0.001
local terms energy: -172.758403
where:
bonds (distance) C4'-P energy: -30.128
bonds (distance) P-C4' energy: -31.898
flat angles C4'-P-C4' energy: -35.020
flat angles P-C4'-P energy: -24.668
tors. eta vs tors. theta energy: -51.043
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -591.030058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.030058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.546405 (E_RNA)
where:
Base-Base interactions energy: -439.837
where: short stacking energy: -172.164
Base-Backbone interact. energy: -0.001
local terms energy: -151.708371
where:
bonds (distance) C4'-P energy: -23.374
bonds (distance) P-C4' energy: -21.318
flat angles C4'-P-C4' energy: -33.511
flat angles P-C4'-P energy: -24.371
tors. eta vs tors. theta energy: -49.134
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: 4, replica: 6
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -585.678516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.678516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.136175 (E_RNA)
where:
Base-Base interactions energy: -430.219
where: short stacking energy: -166.707
Base-Backbone interact. energy: -0.863
local terms energy: -155.053816
where:
bonds (distance) C4'-P energy: -25.237
bonds (distance) P-C4' energy: -26.836
flat angles C4'-P-C4' energy: -34.290
flat angles P-C4'-P energy: -22.675
tors. eta vs tors. theta energy: -46.015
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -582.728401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.728401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.133722 (E_RNA)
where:
Base-Base interactions energy: -429.234
where: short stacking energy: -162.076
Base-Backbone interact. energy: -0.001
local terms energy: -153.898899
where:
bonds (distance) C4'-P energy: -26.992
bonds (distance) P-C4' energy: -23.679
flat angles C4'-P-C4' energy: -31.172
flat angles P-C4'-P energy: -25.080
tors. eta vs tors. theta energy: -46.974
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: 6, replica: 10
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -518.508529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.508529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.794245 (E_RNA)
where:
Base-Base interactions energy: -401.379
where: short stacking energy: -150.546
Base-Backbone interact. energy: -0.805
local terms energy: -126.519578
where:
bonds (distance) C4'-P energy: -16.858
bonds (distance) P-C4' energy: -24.205
flat angles C4'-P-C4' energy: -29.668
flat angles P-C4'-P energy: -17.803
tors. eta vs tors. theta energy: -37.985
Dist. restrs. and SS energy: 9.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -523.062886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.062886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.383950 (E_RNA)
where:
Base-Base interactions energy: -389.677
where: short stacking energy: -147.867
Base-Backbone interact. energy: 3.694
local terms energy: -138.401364
where:
bonds (distance) C4'-P energy: -22.480
bonds (distance) P-C4' energy: -25.330
flat angles C4'-P-C4' energy: -32.575
flat angles P-C4'-P energy: -20.080
tors. eta vs tors. theta energy: -37.937
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: 8, replica: 5
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -537.749683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.749683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.978253 (E_RNA)
where:
Base-Base interactions energy: -408.861
where: short stacking energy: -151.682
Base-Backbone interact. energy: -0.471
local terms energy: -128.645967
where:
bonds (distance) C4'-P energy: -13.582
bonds (distance) P-C4' energy: -29.910
flat angles C4'-P-C4' energy: -23.183
flat angles P-C4'-P energy: -22.203
tors. eta vs tors. theta energy: -39.767
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -437.277868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.277868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.925771 (E_RNA)
where:
Base-Base interactions energy: -332.391
where: short stacking energy: -119.385
Base-Backbone interact. energy: -0.699
local terms energy: -109.835669
where:
bonds (distance) C4'-P energy: -21.129
bonds (distance) P-C4' energy: -16.859
flat angles C4'-P-C4' energy: -23.304
flat angles P-C4'-P energy: -16.673
tors. eta vs tors. theta energy: -31.870
Dist. restrs. and SS energy: 5.648 (S_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: 56
Temperature: 1.350000
Total energy: -393.980570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.980570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.246381 (E_RNA)
where:
Base-Base interactions energy: -291.409
where: short stacking energy: -107.065
Base-Backbone interact. energy: -1.521
local terms energy: -111.316737
where:
bonds (distance) C4'-P energy: -20.587
bonds (distance) P-C4' energy: -25.035
flat angles C4'-P-C4' energy: -22.856
flat angles P-C4'-P energy: -12.910
tors. eta vs tors. theta energy: -29.928
Dist. restrs. and SS energy: 10.266 (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: 9
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -613.181895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.181895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.328497 (E_RNA)
where:
Base-Base interactions energy: -444.654
where: short stacking energy: -172.626
Base-Backbone interact. energy: -0.413
local terms energy: -168.261041
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -27.069
flat angles C4'-P-C4' energy: -34.716
flat angles P-C4'-P energy: -25.096
tors. eta vs tors. theta energy: -53.171
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -616.148122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.148122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.354386 (E_RNA)
where:
Base-Base interactions energy: -447.160
where: short stacking energy: -169.655
Base-Backbone interact. energy: -0.006
local terms energy: -169.188216
where:
bonds (distance) C4'-P energy: -26.058
bonds (distance) P-C4' energy: -33.976
flat angles C4'-P-C4' energy: -31.251
flat angles P-C4'-P energy: -26.262
tors. eta vs tors. theta energy: -51.642
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: 3, replica: 3
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -592.194881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.194881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.519618 (E_RNA)
where:
Base-Base interactions energy: -431.377
where: short stacking energy: -161.703
Base-Backbone interact. energy: -0.000
local terms energy: -161.141979
where:
bonds (distance) C4'-P energy: -28.852
bonds (distance) P-C4' energy: -30.217
flat angles C4'-P-C4' energy: -33.197
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -47.877
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: 4, replica: 1
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -595.616362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.616362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.903983 (E_RNA)
where:
Base-Base interactions energy: -437.527
where: short stacking energy: -168.861
Base-Backbone interact. energy: -0.000
local terms energy: -158.376490
where:
bonds (distance) C4'-P energy: -28.632
bonds (distance) P-C4' energy: -22.291
flat angles C4'-P-C4' energy: -33.092
flat angles P-C4'-P energy: -24.816
tors. eta vs tors. theta energy: -49.545
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -561.263121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.263121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.700914 (E_RNA)
where:
Base-Base interactions energy: -411.531
where: short stacking energy: -152.607
Base-Backbone interact. energy: -1.130
local terms energy: -149.040210
where:
bonds (distance) C4'-P energy: -25.386
bonds (distance) P-C4' energy: -24.232
flat angles C4'-P-C4' energy: -32.351
flat angles P-C4'-P energy: -21.940
tors. eta vs tors. theta energy: -45.132
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -540.012797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.012797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.267654 (E_RNA)
where:
Base-Base interactions energy: -402.978
where: short stacking energy: -146.683
Base-Backbone interact. energy: 1.923
local terms energy: -140.212556
where:
bonds (distance) C4'-P energy: -22.490
bonds (distance) P-C4' energy: -26.579
flat angles C4'-P-C4' energy: -28.217
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -39.389
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -505.886412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.886412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.369020 (E_RNA)
where:
Base-Base interactions energy: -389.090
where: short stacking energy: -148.438
Base-Backbone interact. energy: -0.285
local terms energy: -129.018501
where:
bonds (distance) C4'-P energy: -23.821
bonds (distance) P-C4' energy: -17.185
flat angles C4'-P-C4' energy: -28.814
flat angles P-C4'-P energy: -19.274
tors. eta vs tors. theta energy: -39.925
Dist. restrs. and SS energy: 8.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.025 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -554.737594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.737594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.802016 (E_RNA)
where:
Base-Base interactions energy: -399.987
where: short stacking energy: -155.257
Base-Backbone interact. energy: -0.410
local terms energy: -154.404593
where:
bonds (distance) C4'-P energy: -24.566
bonds (distance) P-C4' energy: -34.126
flat angles C4'-P-C4' energy: -27.644
flat angles P-C4'-P energy: -23.816
tors. eta vs tors. theta energy: -44.252
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -438.282512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.282512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.461747 (E_RNA)
where:
Base-Base interactions energy: -324.523
where: short stacking energy: -123.759
Base-Backbone interact. energy: 3.065
local terms energy: -124.003243
where:
bonds (distance) C4'-P energy: -28.237
bonds (distance) P-C4' energy: -17.251
flat angles C4'-P-C4' energy: -26.092
flat angles P-C4'-P energy: -16.389
tors. eta vs tors. theta energy: -36.033
Dist. restrs. and SS energy: 7.179 (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: 4
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -395.271910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.271910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.804902 (E_RNA)
where:
Base-Base interactions energy: -291.811
where: short stacking energy: -115.568
Base-Backbone interact. energy: -0.289
local terms energy: -116.705356
where:
bonds (distance) C4'-P energy: -21.695
bonds (distance) P-C4' energy: -23.166
flat angles C4'-P-C4' energy: -23.766
flat angles P-C4'-P energy: -16.721
tors. eta vs tors. theta energy: -31.358
Dist. restrs. and SS energy: 13.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -621.478155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.478155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.669837 (E_RNA)
where:
Base-Base interactions energy: -450.463
where: short stacking energy: -170.062
Base-Backbone interact. energy: -0.003
local terms energy: -171.204286
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -29.209
flat angles C4'-P-C4' energy: -35.031
flat angles P-C4'-P energy: -26.977
tors. eta vs tors. theta energy: -50.477
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -608.073364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.073364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.279086 (E_RNA)
where:
Base-Base interactions energy: -437.507
where: short stacking energy: -168.444
Base-Backbone interact. energy: -0.003
local terms energy: -170.769169
where:
bonds (distance) C4'-P energy: -30.622
bonds (distance) P-C4' energy: -27.396
flat angles C4'-P-C4' energy: -33.458
flat angles P-C4'-P energy: -26.522
tors. eta vs tors. theta energy: -52.771
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: 3, replica: 1
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -599.095424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.095424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.223199 (E_RNA)
where:
Base-Base interactions energy: -443.167
where: short stacking energy: -166.607
Base-Backbone interact. energy: -0.000
local terms energy: -156.056196
where:
bonds (distance) C4'-P energy: -31.193
bonds (distance) P-C4' energy: -23.436
flat angles C4'-P-C4' energy: -29.491
flat angles P-C4'-P energy: -22.856
tors. eta vs tors. theta energy: -49.079
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -588.789144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.789144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.238628 (E_RNA)
where:
Base-Base interactions energy: -427.072
where: short stacking energy: -165.260
Base-Backbone interact. energy: -0.615
local terms energy: -161.550935
where:
bonds (distance) C4'-P energy: -30.947
bonds (distance) P-C4' energy: -25.820
flat angles C4'-P-C4' energy: -32.383
flat angles P-C4'-P energy: -23.635
tors. eta vs tors. theta energy: -48.767
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -553.721925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.721925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.939971 (E_RNA)
where:
Base-Base interactions energy: -410.787
where: short stacking energy: -148.605
Base-Backbone interact. energy: 2.686
local terms energy: -145.839003
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -29.639
flat angles C4'-P-C4' energy: -29.515
flat angles P-C4'-P energy: -21.694
tors. eta vs tors. theta energy: -38.256
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -568.975148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.975148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.129147 (E_RNA)
where:
Base-Base interactions energy: -418.321
where: short stacking energy: -158.973
Base-Backbone interact. energy: -0.659
local terms energy: -150.149291
where:
bonds (distance) C4'-P energy: -23.586
bonds (distance) P-C4' energy: -30.374
flat angles C4'-P-C4' energy: -28.064
flat angles P-C4'-P energy: -20.770
tors. eta vs tors. theta energy: -47.355
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -557.738933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.738933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.019458 (E_RNA)
where:
Base-Base interactions energy: -415.581
where: short stacking energy: -151.760
Base-Backbone interact. energy: -0.895
local terms energy: -141.543310
where:
bonds (distance) C4'-P energy: -26.604
bonds (distance) P-C4' energy: -22.185
flat angles C4'-P-C4' energy: -23.795
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -44.285
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -507.052565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.052565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.431711 (E_RNA)
where:
Base-Base interactions energy: -376.468
where: short stacking energy: -137.730
Base-Backbone interact. energy: -0.164
local terms energy: -137.264574
where:
bonds (distance) C4'-P energy: -20.236
bonds (distance) P-C4' energy: -20.970
flat angles C4'-P-C4' energy: -31.392
flat angles P-C4'-P energy: -20.897
tors. eta vs tors. theta energy: -43.770
Dist. restrs. and SS energy: 5.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -446.288906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.288906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.618186 (E_RNA)
where:
Base-Base interactions energy: -327.404
where: short stacking energy: -121.595
Base-Backbone interact. energy: -0.959
local terms energy: -125.627125
where:
bonds (distance) C4'-P energy: -28.892
bonds (distance) P-C4' energy: -20.953
flat angles C4'-P-C4' energy: -22.157
flat angles P-C4'-P energy: -18.907
tors. eta vs tors. theta energy: -34.717
Dist. restrs. and SS energy: 7.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -391.650819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.650819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.593422 (E_RNA)
where:
Base-Base interactions energy: -296.180
where: short stacking energy: -114.278
Base-Backbone interact. energy: -0.827
local terms energy: -104.587057
where:
bonds (distance) C4'-P energy: -20.031
bonds (distance) P-C4' energy: -29.558
flat angles C4'-P-C4' energy: -16.527
flat angles P-C4'-P energy: -12.448
tors. eta vs tors. theta energy: -26.023
Dist. restrs. and SS energy: 9.943 (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: 8
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -616.817068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.817068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.075055 (E_RNA)
where:
Base-Base interactions energy: -445.236
where: short stacking energy: -175.830
Base-Backbone interact. energy: -0.278
local terms energy: -171.560312
where:
bonds (distance) C4'-P energy: -30.371
bonds (distance) P-C4' energy: -32.712
flat angles C4'-P-C4' energy: -33.917
flat angles P-C4'-P energy: -22.668
tors. eta vs tors. theta energy: -51.892
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -609.190957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.190957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.279528 (E_RNA)
where:
Base-Base interactions energy: -440.609
where: short stacking energy: -167.065
Base-Backbone interact. energy: -0.000
local terms energy: -168.854462
where:
bonds (distance) C4'-P energy: -29.134
bonds (distance) P-C4' energy: -26.041
flat angles C4'-P-C4' energy: -35.517
flat angles P-C4'-P energy: -25.964
tors. eta vs tors. theta energy: -52.198
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -598.118022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.118022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.253598 (E_RNA)
where:
Base-Base interactions energy: -440.032
where: short stacking energy: -169.458
Base-Backbone interact. energy: -0.001
local terms energy: -158.220719
where:
bonds (distance) C4'-P energy: -25.213
bonds (distance) P-C4' energy: -27.940
flat angles C4'-P-C4' energy: -28.580
flat angles P-C4'-P energy: -27.369
tors. eta vs tors. theta energy: -49.119
Dist. restrs. and SS energy: 0.136 (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: 7
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -558.745386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.745386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.393103 (E_RNA)
where:
Base-Base interactions energy: -408.675
where: short stacking energy: -148.443
Base-Backbone interact. energy: -1.153
local terms energy: -149.564563
where:
bonds (distance) C4'-P energy: -25.915
bonds (distance) P-C4' energy: -31.725
flat angles C4'-P-C4' energy: -30.947
flat angles P-C4'-P energy: -20.570
tors. eta vs tors. theta energy: -40.407
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: 5, replica: 3
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -580.123479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.123479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.399927 (E_RNA)
where:
Base-Base interactions energy: -428.152
where: short stacking energy: -163.441
Base-Backbone interact. energy: -0.000
local terms energy: -152.247727
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -22.643
flat angles C4'-P-C4' energy: -30.431
flat angles P-C4'-P energy: -26.349
tors. eta vs tors. theta energy: -49.721
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -568.653279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.653279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.002127 (E_RNA)
where:
Base-Base interactions energy: -424.999
where: short stacking energy: -159.629
Base-Backbone interact. energy: -0.380
local terms energy: -143.623127
where:
bonds (distance) C4'-P energy: -21.709
bonds (distance) P-C4' energy: -27.596
flat angles C4'-P-C4' energy: -27.940
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -47.186
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -550.875201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.875201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.037135 (E_RNA)
where:
Base-Base interactions energy: -404.281
where: short stacking energy: -155.740
Base-Backbone interact. energy: -0.084
local terms energy: -146.671750
where:
bonds (distance) C4'-P energy: -20.527
bonds (distance) P-C4' energy: -29.864
flat angles C4'-P-C4' energy: -28.710
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -45.880
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -517.809629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.809629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.736475 (E_RNA)
where:
Base-Base interactions energy: -375.174
where: short stacking energy: -140.313
Base-Backbone interact. energy: -0.917
local terms energy: -147.645940
where:
bonds (distance) C4'-P energy: -23.656
bonds (distance) P-C4' energy: -27.307
flat angles C4'-P-C4' energy: -30.805
flat angles P-C4'-P energy: -22.367
tors. eta vs tors. theta energy: -43.511
Dist. restrs. and SS energy: 5.927 (S_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: -444.088828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.088828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.365431 (E_RNA)
where:
Base-Base interactions energy: -320.612
where: short stacking energy: -121.090
Base-Backbone interact. energy: -1.165
local terms energy: -134.588545
where:
bonds (distance) C4'-P energy: -18.375
bonds (distance) P-C4' energy: -27.889
flat angles C4'-P-C4' energy: -27.682
flat angles P-C4'-P energy: -20.397
tors. eta vs tors. theta energy: -40.245
Dist. restrs. and SS energy: 12.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -361.986103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.986103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.060203 (E_RNA)
where:
Base-Base interactions energy: -276.166
where: short stacking energy: -101.966
Base-Backbone interact. energy: -0.781
local terms energy: -99.351159
where:
bonds (distance) C4'-P energy: -18.805
bonds (distance) P-C4' energy: -19.997
flat angles C4'-P-C4' energy: -22.229
flat angles P-C4'-P energy: -11.950
tors. eta vs tors. theta energy: -26.370
Dist. restrs. and SS energy: 14.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -620.753480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.753480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.896008 (E_RNA)
where:
Base-Base interactions energy: -452.493
where: short stacking energy: -172.445
Base-Backbone interact. energy: -0.001
local terms energy: -168.401958
where:
bonds (distance) C4'-P energy: -27.697
bonds (distance) P-C4' energy: -30.460
flat angles C4'-P-C4' energy: -34.546
flat angles P-C4'-P energy: -27.121
tors. eta vs tors. theta energy: -48.579
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -613.090525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.090525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.586306 (E_RNA)
where:
Base-Base interactions energy: -443.919
where: short stacking energy: -169.761
Base-Backbone interact. energy: -0.002
local terms energy: -169.665647
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -31.928
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -25.762
tors. eta vs tors. theta energy: -51.371
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: 1
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -597.909089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.909089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.922001 (E_RNA)
where:
Base-Base interactions energy: -433.930
where: short stacking energy: -164.471
Base-Backbone interact. energy: -0.005
local terms energy: -163.987624
where:
bonds (distance) C4'-P energy: -30.212
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -31.780
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -50.262
Dist. restrs. and SS energy: 0.013 (S_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: 60
Temperature: 1.050000
Total energy: -554.222477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.222477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.500893 (E_RNA)
where:
Base-Base interactions energy: -408.544
where: short stacking energy: -148.743
Base-Backbone interact. energy: 3.079
local terms energy: -149.035711
where:
bonds (distance) C4'-P energy: -23.083
bonds (distance) P-C4' energy: -27.527
flat angles C4'-P-C4' energy: -34.535
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -40.407
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -573.645349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.645349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.857763 (E_RNA)
where:
Base-Base interactions energy: -420.274
where: short stacking energy: -154.456
Base-Backbone interact. energy: -0.394
local terms energy: -153.190422
where:
bonds (distance) C4'-P energy: -28.076
bonds (distance) P-C4' energy: -26.048
flat angles C4'-P-C4' energy: -30.678
flat angles P-C4'-P energy: -23.544
tors. eta vs tors. theta energy: -44.844
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -579.423902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.423902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.793154 (E_RNA)
where:
Base-Base interactions energy: -432.814
where: short stacking energy: -166.630
Base-Backbone interact. energy: -0.001
local terms energy: -146.978369
where:
bonds (distance) C4'-P energy: -21.097
bonds (distance) P-C4' energy: -23.765
flat angles C4'-P-C4' energy: -29.289
flat angles P-C4'-P energy: -23.294
tors. eta vs tors. theta energy: -49.535
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: 10
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -523.230313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.230313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.934783 (E_RNA)
where:
Base-Base interactions energy: -392.448
where: short stacking energy: -141.951
Base-Backbone interact. energy: -0.217
local terms energy: -131.269466
where:
bonds (distance) C4'-P energy: -27.170
bonds (distance) P-C4' energy: -25.788
flat angles C4'-P-C4' energy: -20.789
flat angles P-C4'-P energy: -16.453
tors. eta vs tors. theta energy: -41.069
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -542.919960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.919960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.277319 (E_RNA)
where:
Base-Base interactions energy: -414.019
where: short stacking energy: -153.196
Base-Backbone interact. energy: -0.393
local terms energy: -128.864570
where:
bonds (distance) C4'-P energy: -20.599
bonds (distance) P-C4' energy: -14.152
flat angles C4'-P-C4' energy: -27.929
flat angles P-C4'-P energy: -20.773
tors. eta vs tors. theta energy: -45.412
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -434.962872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.962872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.229075 (E_RNA)
where:
Base-Base interactions energy: -322.648
where: short stacking energy: -119.093
Base-Backbone interact. energy: -1.619
local terms energy: -118.146001
where:
bonds (distance) C4'-P energy: -23.621
bonds (distance) P-C4' energy: -21.940
flat angles C4'-P-C4' energy: -22.826
flat angles P-C4'-P energy: -15.455
tors. eta vs tors. theta energy: -34.304
Dist. restrs. and SS energy: 7.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -374.525142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.525142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.584754 (E_RNA)
where:
Base-Base interactions energy: -281.721
where: short stacking energy: -104.330
Base-Backbone interact. energy: 2.397
local terms energy: -106.260333
where:
bonds (distance) C4'-P energy: -18.218
bonds (distance) P-C4' energy: -22.326
flat angles C4'-P-C4' energy: -27.136
flat angles P-C4'-P energy: -14.100
tors. eta vs tors. theta energy: -24.481
Dist. restrs. and SS energy: 11.060 (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: 9
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -610.831101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.831101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.240933 (E_RNA)
where:
Base-Base interactions energy: -449.070
where: short stacking energy: -171.257
Base-Backbone interact. energy: -0.001
local terms energy: -162.169954
where:
bonds (distance) C4'-P energy: -27.090
bonds (distance) P-C4' energy: -30.350
flat angles C4'-P-C4' energy: -32.760
flat angles P-C4'-P energy: -22.158
tors. eta vs tors. theta energy: -49.813
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -604.043642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.043642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.140303 (E_RNA)
where:
Base-Base interactions energy: -436.319
where: short stacking energy: -167.588
Base-Backbone interact. energy: -0.007
local terms energy: -167.814032
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -34.339
flat angles C4'-P-C4' energy: -35.150
flat angles P-C4'-P energy: -24.581
tors. eta vs tors. theta energy: -50.872
Dist. restrs. and SS energy: 0.097 (S_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: 61
Temperature: 1.000000
Total energy: -589.415878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.415878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.449230 (E_RNA)
where:
Base-Base interactions energy: -435.777
where: short stacking energy: -164.648
Base-Backbone interact. energy: -0.008
local terms energy: -153.664093
where:
bonds (distance) C4'-P energy: -25.511
bonds (distance) P-C4' energy: -29.660
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -20.451
tors. eta vs tors. theta energy: -47.266
Dist. restrs. and SS energy: 0.033 (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: 5
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -586.696271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.696271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.992723 (E_RNA)
where:
Base-Base interactions energy: -430.419
where: short stacking energy: -163.401
Base-Backbone interact. energy: -0.355
local terms energy: -156.218171
where:
bonds (distance) C4'-P energy: -25.371
bonds (distance) P-C4' energy: -26.755
flat angles C4'-P-C4' energy: -31.307
flat angles P-C4'-P energy: -27.274
tors. eta vs tors. theta energy: -45.511
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: 5, replica: 7
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -550.236248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.236248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.420231 (E_RNA)
where:
Base-Base interactions energy: -416.477
where: short stacking energy: -149.929
Base-Backbone interact. energy: 3.194
local terms energy: -137.136979
where:
bonds (distance) C4'-P energy: -25.524
bonds (distance) P-C4' energy: -25.311
flat angles C4'-P-C4' energy: -31.766
flat angles P-C4'-P energy: -17.732
tors. eta vs tors. theta energy: -36.804
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -533.275267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.275267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.211346 (E_RNA)
where:
Base-Base interactions energy: -401.660
where: short stacking energy: -147.456
Base-Backbone interact. energy: -0.097
local terms energy: -135.594310
where:
bonds (distance) C4'-P energy: -23.610
bonds (distance) P-C4' energy: -24.231
flat angles C4'-P-C4' energy: -27.019
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -41.050
Dist. restrs. and SS energy: 2.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -585.965237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.965237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.222160 (E_RNA)
where:
Base-Base interactions energy: -432.447
where: short stacking energy: -167.559
Base-Backbone interact. energy: -0.294
local terms energy: -153.480442
where:
bonds (distance) C4'-P energy: -22.965
bonds (distance) P-C4' energy: -20.554
flat angles C4'-P-C4' energy: -33.338
flat angles P-C4'-P energy: -27.610
tors. eta vs tors. theta energy: -49.014
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -537.183103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.183103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.517933 (E_RNA)
where:
Base-Base interactions energy: -404.912
where: short stacking energy: -150.769
Base-Backbone interact. energy: -0.293
local terms energy: -132.312637
where:
bonds (distance) C4'-P energy: -18.864
bonds (distance) P-C4' energy: -26.424
flat angles C4'-P-C4' energy: -24.448
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -41.915
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -431.175990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.175990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.144981 (E_RNA)
where:
Base-Base interactions energy: -323.218
where: short stacking energy: -123.848
Base-Backbone interact. energy: -0.877
local terms energy: -120.049523
where:
bonds (distance) C4'-P energy: -23.068
bonds (distance) P-C4' energy: -27.210
flat angles C4'-P-C4' energy: -22.995
flat angles P-C4'-P energy: -11.166
tors. eta vs tors. theta energy: -35.610
Dist. restrs. and SS energy: 12.969 (S_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: 61
Temperature: 1.350000
Total energy: -376.550242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.550242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.046583 (E_RNA)
where:
Base-Base interactions energy: -259.560
where: short stacking energy: -101.806
Base-Backbone interact. energy: -1.717
local terms energy: -127.768767
where:
bonds (distance) C4'-P energy: -27.906
bonds (distance) P-C4' energy: -28.396
flat angles C4'-P-C4' energy: -20.657
flat angles P-C4'-P energy: -18.960
tors. eta vs tors. theta energy: -31.849
Dist. restrs. and SS energy: 12.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -620.854570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.854570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.218043 (E_RNA)
where:
Base-Base interactions energy: -450.143
where: short stacking energy: -177.454
Base-Backbone interact. energy: -0.001
local terms energy: -171.074569
where:
bonds (distance) C4'-P energy: -30.866
bonds (distance) P-C4' energy: -33.133
flat angles C4'-P-C4' energy: -34.301
flat angles P-C4'-P energy: -24.393
tors. eta vs tors. theta energy: -48.382
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: 2, replica: 8
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -608.190997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.190997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.466958 (E_RNA)
where:
Base-Base interactions energy: -441.021
where: short stacking energy: -170.155
Base-Backbone interact. energy: -0.589
local terms energy: -166.856282
where:
bonds (distance) C4'-P energy: -30.937
bonds (distance) P-C4' energy: -27.605
flat angles C4'-P-C4' energy: -33.060
flat angles P-C4'-P energy: -24.111
tors. eta vs tors. theta energy: -51.142
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: 3, replica: 1
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -591.954523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.954523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.249494 (E_RNA)
where:
Base-Base interactions energy: -433.292
where: short stacking energy: -165.136
Base-Backbone interact. energy: -0.002
local terms energy: -158.955341
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -28.780
flat angles C4'-P-C4' energy: -27.418
flat angles P-C4'-P energy: -26.228
tors. eta vs tors. theta energy: -50.039
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -581.773552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.773552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.870224 (E_RNA)
where:
Base-Base interactions energy: -436.140
where: short stacking energy: -164.317
Base-Backbone interact. energy: -0.270
local terms energy: -145.459976
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -21.945
flat angles C4'-P-C4' energy: -29.190
flat angles P-C4'-P energy: -22.817
tors. eta vs tors. theta energy: -45.372
Dist. restrs. and SS energy: 0.097 (S_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: 62
Temperature: 1.100000
Total energy: -545.861660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.861660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.399903 (E_RNA)
where:
Base-Base interactions energy: -405.490
where: short stacking energy: -151.632
Base-Backbone interact. energy: -0.638
local terms energy: -141.272455
where:
bonds (distance) C4'-P energy: -25.508
bonds (distance) P-C4' energy: -21.922
flat angles C4'-P-C4' energy: -30.605
flat angles P-C4'-P energy: -21.755
tors. eta vs tors. theta energy: -41.482
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: 6, replica: 10
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -518.864805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.864805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.938447 (E_RNA)
where:
Base-Base interactions energy: -385.862
where: short stacking energy: -145.500
Base-Backbone interact. energy: -0.385
local terms energy: -135.134100
where:
bonds (distance) C4'-P energy: -15.509
bonds (distance) P-C4' energy: -25.830
flat angles C4'-P-C4' energy: -30.272
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -42.629
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -544.658024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.658024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.951638 (E_RNA)
where:
Base-Base interactions energy: -402.331
where: short stacking energy: -150.380
Base-Backbone interact. energy: -0.793
local terms energy: -141.828323
where:
bonds (distance) C4'-P energy: -25.585
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -26.967
flat angles P-C4'-P energy: -18.665
tors. eta vs tors. theta energy: -42.348
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: 8, replica: 3
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -569.756111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.756111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.035382 (E_RNA)
where:
Base-Base interactions energy: -433.701
where: short stacking energy: -158.929
Base-Backbone interact. energy: -0.000
local terms energy: -136.333599
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -10.702
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -20.306
tors. eta vs tors. theta energy: -50.413
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -446.600355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.600355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.706059 (E_RNA)
where:
Base-Base interactions energy: -322.524
where: short stacking energy: -123.544
Base-Backbone interact. energy: -1.652
local terms energy: -131.529695
where:
bonds (distance) C4'-P energy: -24.026
bonds (distance) P-C4' energy: -28.022
flat angles C4'-P-C4' energy: -25.131
flat angles P-C4'-P energy: -20.529
tors. eta vs tors. theta energy: -33.822
Dist. restrs. and SS energy: 9.106 (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: 62
Temperature: 1.350000
Total energy: -373.181877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.181877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.129440 (E_RNA)
where:
Base-Base interactions energy: -272.676
where: short stacking energy: -102.152
Base-Backbone interact. energy: -1.079
local terms energy: -111.374658
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -21.596
flat angles C4'-P-C4' energy: -20.512
flat angles P-C4'-P energy: -17.352
tors. eta vs tors. theta energy: -26.466
Dist. restrs. and SS energy: 11.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -611.593011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.593011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.802201 (E_RNA)
where:
Base-Base interactions energy: -446.873
where: short stacking energy: -167.777
Base-Backbone interact. energy: -0.002
local terms energy: -164.926646
where:
bonds (distance) C4'-P energy: -28.624
bonds (distance) P-C4' energy: -30.787
flat angles C4'-P-C4' energy: -34.071
flat angles P-C4'-P energy: -21.914
tors. eta vs tors. theta energy: -49.531
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -601.161043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.161043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.518891 (E_RNA)
where:
Base-Base interactions energy: -443.649
where: short stacking energy: -168.905
Base-Backbone interact. energy: -0.000
local terms energy: -157.869333
where:
bonds (distance) C4'-P energy: -25.746
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -31.882
flat angles P-C4'-P energy: -22.953
tors. eta vs tors. theta energy: -48.807
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -603.590897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.590897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.694827 (E_RNA)
where:
Base-Base interactions energy: -432.374
where: short stacking energy: -163.435
Base-Backbone interact. energy: -0.002
local terms energy: -171.319649
where:
bonds (distance) C4'-P energy: -27.178
bonds (distance) P-C4' energy: -33.838
flat angles C4'-P-C4' energy: -33.901
flat angles P-C4'-P energy: -27.876
tors. eta vs tors. theta energy: -48.527
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -577.353882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.353882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.740230 (E_RNA)
where:
Base-Base interactions energy: -429.691
where: short stacking energy: -159.944
Base-Backbone interact. energy: -0.845
local terms energy: -147.204329
where:
bonds (distance) C4'-P energy: -22.277
bonds (distance) P-C4' energy: -26.474
flat angles C4'-P-C4' energy: -27.854
flat angles P-C4'-P energy: -24.745
tors. eta vs tors. theta energy: -45.854
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -547.570488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.570488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.186975 (E_RNA)
where:
Base-Base interactions energy: -401.031
where: short stacking energy: -150.187
Base-Backbone interact. energy: -2.229
local terms energy: -144.926517
where:
bonds (distance) C4'-P energy: -25.104
bonds (distance) P-C4' energy: -28.223
flat angles C4'-P-C4' energy: -32.991
flat angles P-C4'-P energy: -19.190
tors. eta vs tors. theta energy: -39.419
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: 6, replica: 10
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -523.383449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.383449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.870005 (E_RNA)
where:
Base-Base interactions energy: -406.324
where: short stacking energy: -145.238
Base-Backbone interact. energy: -0.240
local terms energy: -121.305746
where:
bonds (distance) C4'-P energy: -14.765
bonds (distance) P-C4' energy: -21.743
flat angles C4'-P-C4' energy: -27.829
flat angles P-C4'-P energy: -15.245
tors. eta vs tors. theta energy: -41.724
Dist. restrs. and SS energy: 4.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -532.880786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.880786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.181509 (E_RNA)
where:
Base-Base interactions energy: -397.559
where: short stacking energy: -143.969
Base-Backbone interact. energy: -0.169
local terms energy: -135.453692
where:
bonds (distance) C4'-P energy: -20.995
bonds (distance) P-C4' energy: -23.563
flat angles C4'-P-C4' energy: -30.727
flat angles P-C4'-P energy: -18.256
tors. eta vs tors. theta energy: -41.912
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: 8, replica: 3
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -563.963690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.963690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.565391 (E_RNA)
where:
Base-Base interactions energy: -415.085
where: short stacking energy: -153.598
Base-Backbone interact. energy: -0.000
local terms energy: -151.779226
where:
bonds (distance) C4'-P energy: -21.929
bonds (distance) P-C4' energy: -29.126
flat angles C4'-P-C4' energy: -31.227
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -48.839
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.300 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -440.631723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.631723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.857668 (E_RNA)
where:
Base-Base interactions energy: -334.120
where: short stacking energy: -122.175
Base-Backbone interact. energy: -0.908
local terms energy: -115.829486
where:
bonds (distance) C4'-P energy: -18.420
bonds (distance) P-C4' energy: -21.726
flat angles C4'-P-C4' energy: -26.039
flat angles P-C4'-P energy: -15.877
tors. eta vs tors. theta energy: -33.767
Dist. restrs. and SS energy: 10.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -356.105496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.105496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.853274 (E_RNA)
where:
Base-Base interactions energy: -272.053
where: short stacking energy: -104.534
Base-Backbone interact. energy: -0.508
local terms energy: -102.421494
where:
bonds (distance) C4'-P energy: -23.518
bonds (distance) P-C4' energy: -24.537
flat angles C4'-P-C4' energy: -19.531
flat angles P-C4'-P energy: -12.664
tors. eta vs tors. theta energy: -22.171
Dist. restrs. and SS energy: 15.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.130 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -611.410966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.410966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.522574 (E_RNA)
where:
Base-Base interactions energy: -447.240
where: short stacking energy: -172.162
Base-Backbone interact. energy: -0.593
local terms energy: -163.688819
where:
bonds (distance) C4'-P energy: -25.873
bonds (distance) P-C4' energy: -32.167
flat angles C4'-P-C4' energy: -27.107
flat angles P-C4'-P energy: -29.433
tors. eta vs tors. theta energy: -49.109
Dist. restrs. and SS energy: 0.112 (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: 64
Temperature: 0.950000
Total energy: -603.159680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.159680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.685623 (E_RNA)
where:
Base-Base interactions energy: -440.021
where: short stacking energy: -170.472
Base-Backbone interact. energy: -0.259
local terms energy: -163.659091
where:
bonds (distance) C4'-P energy: -28.745
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -33.908
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -48.725
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -588.093402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.093402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.379469 (E_RNA)
where:
Base-Base interactions energy: -436.842
where: short stacking energy: -163.485
Base-Backbone interact. energy: -0.298
local terms energy: -151.239417
where:
bonds (distance) C4'-P energy: -20.673
bonds (distance) P-C4' energy: -30.356
flat angles C4'-P-C4' energy: -32.398
flat angles P-C4'-P energy: -22.499
tors. eta vs tors. theta energy: -45.315
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -595.995060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.995060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.206860 (E_RNA)
where:
Base-Base interactions energy: -441.363
where: short stacking energy: -167.041
Base-Backbone interact. energy: -0.001
local terms energy: -154.843495
where:
bonds (distance) C4'-P energy: -26.686
bonds (distance) P-C4' energy: -20.636
flat angles C4'-P-C4' energy: -29.553
flat angles P-C4'-P energy: -27.512
tors. eta vs tors. theta energy: -50.456
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -533.474539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.474539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.833037 (E_RNA)
where:
Base-Base interactions energy: -404.733
where: short stacking energy: -148.081
Base-Backbone interact. energy: 1.353
local terms energy: -130.453219
where:
bonds (distance) C4'-P energy: -27.932
bonds (distance) P-C4' energy: -18.052
flat angles C4'-P-C4' energy: -27.122
flat angles P-C4'-P energy: -19.292
tors. eta vs tors. theta energy: -38.055
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -525.027884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.027884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.149176 (E_RNA)
where:
Base-Base interactions energy: -397.345
where: short stacking energy: -147.575
Base-Backbone interact. energy: -0.184
local terms energy: -130.706918
where:
bonds (distance) C4'-P energy: -22.514
bonds (distance) P-C4' energy: -24.434
flat angles C4'-P-C4' energy: -23.551
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -40.106
Dist. restrs. and SS energy: 3.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -583.023150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.023150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.413662 (E_RNA)
where:
Base-Base interactions energy: -428.914
where: short stacking energy: -162.646
Base-Backbone interact. energy: -0.281
local terms energy: -154.575846
where:
bonds (distance) C4'-P energy: -22.576
bonds (distance) P-C4' energy: -29.160
flat angles C4'-P-C4' energy: -31.446
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -48.944
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -531.889537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.889537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.107544 (E_RNA)
where:
Base-Base interactions energy: -398.558
where: short stacking energy: -143.950
Base-Backbone interact. energy: 4.674
local terms energy: -138.223845
where:
bonds (distance) C4'-P energy: -20.367
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -25.050
flat angles P-C4'-P energy: -22.069
tors. eta vs tors. theta energy: -42.181
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -445.512823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.512823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.580474 (E_RNA)
where:
Base-Base interactions energy: -336.273
where: short stacking energy: -126.590
Base-Backbone interact. energy: -1.525
local terms energy: -112.782722
where:
bonds (distance) C4'-P energy: -16.770
bonds (distance) P-C4' energy: -20.731
flat angles C4'-P-C4' energy: -21.472
flat angles P-C4'-P energy: -21.834
tors. eta vs tors. theta energy: -31.975
Dist. restrs. and SS energy: 5.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -355.633500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.633500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.768262 (E_RNA)
where:
Base-Base interactions energy: -265.189
where: short stacking energy: -94.558
Base-Backbone interact. energy: -1.380
local terms energy: -100.199355
where:
bonds (distance) C4'-P energy: -19.263
bonds (distance) P-C4' energy: -24.843
flat angles C4'-P-C4' energy: -26.689
flat angles P-C4'-P energy: -5.687
tors. eta vs tors. theta energy: -23.717
Dist. restrs. and SS energy: 11.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -612.042864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.042864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.502692 (E_RNA)
where:
Base-Base interactions energy: -450.781
where: short stacking energy: -172.639
Base-Backbone interact. energy: -0.004
local terms energy: -161.717166
where:
bonds (distance) C4'-P energy: -24.539
bonds (distance) P-C4' energy: -25.992
flat angles C4'-P-C4' energy: -33.940
flat angles P-C4'-P energy: -28.744
tors. eta vs tors. theta energy: -48.502
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -612.802570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.802570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.853321 (E_RNA)
where:
Base-Base interactions energy: -453.171
where: short stacking energy: -172.428
Base-Backbone interact. energy: -0.042
local terms energy: -159.640389
where:
bonds (distance) C4'-P energy: -27.657
bonds (distance) P-C4' energy: -23.362
flat angles C4'-P-C4' energy: -33.380
flat angles P-C4'-P energy: -24.693
tors. eta vs tors. theta energy: -50.548
Dist. restrs. and SS energy: 0.051 (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: 5
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -587.283637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.283637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.731061 (E_RNA)
where:
Base-Base interactions energy: -434.090
where: short stacking energy: -160.807
Base-Backbone interact. energy: -0.459
local terms energy: -153.492579
where:
bonds (distance) C4'-P energy: -25.258
bonds (distance) P-C4' energy: -29.160
flat angles C4'-P-C4' energy: -30.525
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -45.155
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -588.980594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.980594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.212648 (E_RNA)
where:
Base-Base interactions energy: -434.175
where: short stacking energy: -171.015
Base-Backbone interact. energy: -0.002
local terms energy: -155.035355
where:
bonds (distance) C4'-P energy: -31.357
bonds (distance) P-C4' energy: -23.194
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -19.967
tors. eta vs tors. theta energy: -50.038
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -530.531600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.531600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.615437 (E_RNA)
where:
Base-Base interactions energy: -398.055
where: short stacking energy: -144.120
Base-Backbone interact. energy: 3.504
local terms energy: -136.064363
where:
bonds (distance) C4'-P energy: -17.606
bonds (distance) P-C4' energy: -26.227
flat angles C4'-P-C4' energy: -34.030
flat angles P-C4'-P energy: -19.814
tors. eta vs tors. theta energy: -38.387
Dist. restrs. and SS energy: 0.084 (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: 3
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -579.654341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.654341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.049367 (E_RNA)
where:
Base-Base interactions energy: -430.457
where: short stacking energy: -161.965
Base-Backbone interact. energy: -0.003
local terms energy: -149.589102
where:
bonds (distance) C4'-P energy: -32.020
bonds (distance) P-C4' energy: -24.005
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -17.513
tors. eta vs tors. theta energy: -46.881
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -520.659722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.659722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.113789 (E_RNA)
where:
Base-Base interactions energy: -395.056
where: short stacking energy: -143.932
Base-Backbone interact. energy: -0.889
local terms energy: -129.169251
where:
bonds (distance) C4'-P energy: -12.615
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -25.641
flat angles P-C4'-P energy: -21.667
tors. eta vs tors. theta energy: -39.357
Dist. restrs. and SS energy: 4.454 (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: 65
Temperature: 1.250000
Total energy: -536.240691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.240691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.752000 (E_RNA)
where:
Base-Base interactions energy: -404.260
where: short stacking energy: -154.896
Base-Backbone interact. energy: -0.232
local terms energy: -133.259767
where:
bonds (distance) C4'-P energy: -23.452
bonds (distance) P-C4' energy: -22.685
flat angles C4'-P-C4' energy: -27.063
flat angles P-C4'-P energy: -17.685
tors. eta vs tors. theta energy: -42.375
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -464.232943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.232943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.688050 (E_RNA)
where:
Base-Base interactions energy: -335.026
where: short stacking energy: -129.149
Base-Backbone interact. energy: -2.492
local terms energy: -143.169469
where:
bonds (distance) C4'-P energy: -27.968
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -16.625
tors. eta vs tors. theta energy: -36.238
Dist. restrs. and SS energy: 16.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -355.868877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.868877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.070302 (E_RNA)
where:
Base-Base interactions energy: -269.445
where: short stacking energy: -102.298
Base-Backbone interact. energy: -0.315
local terms energy: -97.310067
where:
bonds (distance) C4'-P energy: -20.434
bonds (distance) P-C4' energy: -26.390
flat angles C4'-P-C4' energy: -21.123
flat angles P-C4'-P energy: -11.396
tors. eta vs tors. theta energy: -17.968
Dist. restrs. and SS energy: 11.201 (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: 66
Temperature: 0.900000
Total energy: -621.970501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.970501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.079053 (E_RNA)
where:
Base-Base interactions energy: -453.800
where: short stacking energy: -174.040
Base-Backbone interact. energy: -0.000
local terms energy: -168.278198
where:
bonds (distance) C4'-P energy: -28.159
bonds (distance) P-C4' energy: -31.393
flat angles C4'-P-C4' energy: -34.057
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -49.582
Dist. restrs. and SS energy: 0.109 (S_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: 66
Temperature: 0.950000
Total energy: -606.534193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.534193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.991833 (E_RNA)
where:
Base-Base interactions energy: -445.617
where: short stacking energy: -172.765
Base-Backbone interact. energy: -0.397
local terms energy: -160.977912
where:
bonds (distance) C4'-P energy: -24.084
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -32.290
flat angles P-C4'-P energy: -26.522
tors. eta vs tors. theta energy: -50.034
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -584.254529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.254529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.561961 (E_RNA)
where:
Base-Base interactions energy: -434.287
where: short stacking energy: -162.118
Base-Backbone interact. energy: -0.616
local terms energy: -149.672757
where:
bonds (distance) C4'-P energy: -25.671
bonds (distance) P-C4' energy: -27.437
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -19.240
tors. eta vs tors. theta energy: -45.074
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -587.966181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.966181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.121730 (E_RNA)
where:
Base-Base interactions energy: -432.068
where: short stacking energy: -161.305
Base-Backbone interact. energy: -0.000
local terms energy: -156.053706
where:
bonds (distance) C4'-P energy: -27.811
bonds (distance) P-C4' energy: -23.310
flat angles C4'-P-C4' energy: -27.226
flat angles P-C4'-P energy: -28.386
tors. eta vs tors. theta energy: -49.322
Dist. restrs. and SS energy: 0.156 (S_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: 66
Temperature: 1.100000
Total energy: -588.234888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.234888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.599755 (E_RNA)
where:
Base-Base interactions energy: -433.533
where: short stacking energy: -163.072
Base-Backbone interact. energy: -0.001
local terms energy: -155.065567
where:
bonds (distance) C4'-P energy: -20.372
bonds (distance) P-C4' energy: -25.370
flat angles C4'-P-C4' energy: -34.970
flat angles P-C4'-P energy: -23.858
tors. eta vs tors. theta energy: -50.495
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: 6, replica: 7
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -520.208138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.208138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.097580 (E_RNA)
where:
Base-Base interactions energy: -380.344
where: short stacking energy: -143.353
Base-Backbone interact. energy: -0.173
local terms energy: -140.580666
where:
bonds (distance) C4'-P energy: -28.217
bonds (distance) P-C4' energy: -24.743
flat angles C4'-P-C4' energy: -30.044
flat angles P-C4'-P energy: -19.744
tors. eta vs tors. theta energy: -37.833
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: 7, replica: 6
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -548.203250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.203250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.319351 (E_RNA)
where:
Base-Base interactions energy: -403.732
where: short stacking energy: -148.344
Base-Backbone interact. energy: -1.065
local terms energy: -143.522415
where:
bonds (distance) C4'-P energy: -20.998
bonds (distance) P-C4' energy: -25.748
flat angles C4'-P-C4' energy: -30.246
flat angles P-C4'-P energy: -20.617
tors. eta vs tors. theta energy: -45.913
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -524.586512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.586512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.337568 (E_RNA)
where:
Base-Base interactions energy: -393.569
where: short stacking energy: -142.997
Base-Backbone interact. energy: -0.594
local terms energy: -131.900670
where:
bonds (distance) C4'-P energy: -21.862
bonds (distance) P-C4' energy: -22.918
flat angles C4'-P-C4' energy: -28.268
flat angles P-C4'-P energy: -18.803
tors. eta vs tors. theta energy: -40.050
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -453.183781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.183781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.489257 (E_RNA)
where:
Base-Base interactions energy: -339.998
where: short stacking energy: -131.393
Base-Backbone interact. energy: -0.856
local terms energy: -124.634645
where:
bonds (distance) C4'-P energy: -26.064
bonds (distance) P-C4' energy: -21.237
flat angles C4'-P-C4' energy: -27.772
flat angles P-C4'-P energy: -17.384
tors. eta vs tors. theta energy: -32.178
Dist. restrs. and SS energy: 12.305 (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: 4
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -372.375087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.375087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.706060 (E_RNA)
where:
Base-Base interactions energy: -278.675
where: short stacking energy: -97.027
Base-Backbone interact. energy: -1.204
local terms energy: -106.826925
where:
bonds (distance) C4'-P energy: -24.071
bonds (distance) P-C4' energy: -19.512
flat angles C4'-P-C4' energy: -29.437
flat angles P-C4'-P energy: -6.999
tors. eta vs tors. theta energy: -26.807
Dist. restrs. and SS energy: 14.331 (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: 67
Temperature: 0.900000
Total energy: -617.519754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.519754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.664904 (E_RNA)
where:
Base-Base interactions energy: -446.597
where: short stacking energy: -172.768
Base-Backbone interact. energy: -0.001
local terms energy: -171.067239
where:
bonds (distance) C4'-P energy: -26.908
bonds (distance) P-C4' energy: -30.716
flat angles C4'-P-C4' energy: -36.074
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -52.899
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -601.682154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.682154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.104350 (E_RNA)
where:
Base-Base interactions energy: -437.766
where: short stacking energy: -169.918
Base-Backbone interact. energy: -0.000
local terms energy: -164.337746
where:
bonds (distance) C4'-P energy: -26.787
bonds (distance) P-C4' energy: -31.845
flat angles C4'-P-C4' energy: -32.173
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -50.132
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: 3, replica: 5
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -581.371593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.371593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.799637 (E_RNA)
where:
Base-Base interactions energy: -428.435
where: short stacking energy: -165.120
Base-Backbone interact. energy: -0.525
local terms energy: -152.977793
where:
bonds (distance) C4'-P energy: -28.971
bonds (distance) P-C4' energy: -28.494
flat angles C4'-P-C4' energy: -27.142
flat angles P-C4'-P energy: -23.763
tors. eta vs tors. theta energy: -44.608
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -598.806113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.806113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.945195 (E_RNA)
where:
Base-Base interactions energy: -445.046
where: short stacking energy: -170.724
Base-Backbone interact. energy: -0.000
local terms energy: -153.898670
where:
bonds (distance) C4'-P energy: -16.797
bonds (distance) P-C4' energy: -31.055
flat angles C4'-P-C4' energy: -33.750
flat angles P-C4'-P energy: -23.902
tors. eta vs tors. theta energy: -48.396
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -590.348875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.348875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.427911 (E_RNA)
where:
Base-Base interactions energy: -433.033
where: short stacking energy: -167.313
Base-Backbone interact. energy: -0.002
local terms energy: -158.115694
where:
bonds (distance) C4'-P energy: -25.792
bonds (distance) P-C4' energy: -25.785
flat angles C4'-P-C4' energy: -32.626
flat angles P-C4'-P energy: -23.568
tors. eta vs tors. theta energy: -50.345
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -557.603503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.603503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.804551 (E_RNA)
where:
Base-Base interactions energy: -416.026
where: short stacking energy: -150.465
Base-Backbone interact. energy: -0.189
local terms energy: -141.590288
where:
bonds (distance) C4'-P energy: -26.588
bonds (distance) P-C4' energy: -23.668
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -15.602
tors. eta vs tors. theta energy: -44.747
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -533.390248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.390248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.467776 (E_RNA)
where:
Base-Base interactions energy: -405.930
where: short stacking energy: -143.414
Base-Backbone interact. energy: 1.929
local terms energy: -131.013965
where:
bonds (distance) C4'-P energy: -26.454
bonds (distance) P-C4' energy: -17.221
flat angles C4'-P-C4' energy: -27.740
flat angles P-C4'-P energy: -23.486
tors. eta vs tors. theta energy: -36.114
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -517.334551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.334551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.542399 (E_RNA)
where:
Base-Base interactions energy: -386.494
where: short stacking energy: -140.547
Base-Backbone interact. energy: -0.495
local terms energy: -131.921720
where:
bonds (distance) C4'-P energy: -25.751
bonds (distance) P-C4' energy: -24.955
flat angles C4'-P-C4' energy: -18.954
flat angles P-C4'-P energy: -19.946
tors. eta vs tors. theta energy: -42.316
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -449.185908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.185908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.089041 (E_RNA)
where:
Base-Base interactions energy: -335.648
where: short stacking energy: -123.710
Base-Backbone interact. energy: -0.949
local terms energy: -119.491992
where:
bonds (distance) C4'-P energy: -24.048
bonds (distance) P-C4' energy: -23.410
flat angles C4'-P-C4' energy: -18.835
flat angles P-C4'-P energy: -18.852
tors. eta vs tors. theta energy: -34.347
Dist. restrs. and SS energy: 6.903 (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: 4
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -358.532841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.532841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.152989 (E_RNA)
where:
Base-Base interactions energy: -259.470
where: short stacking energy: -98.309
Base-Backbone interact. energy: 1.462
local terms energy: -112.448313
where:
bonds (distance) C4'-P energy: -19.175
bonds (distance) P-C4' energy: -26.040
flat angles C4'-P-C4' energy: -28.083
flat angles P-C4'-P energy: -13.010
tors. eta vs tors. theta energy: -26.139
Dist. restrs. and SS energy: 11.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -619.098623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.098623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.581087 (E_RNA)
where:
Base-Base interactions energy: -453.866
where: short stacking energy: -173.460
Base-Backbone interact. energy: -0.042
local terms energy: -165.673660
where:
bonds (distance) C4'-P energy: -30.453
bonds (distance) P-C4' energy: -27.833
flat angles C4'-P-C4' energy: -33.118
flat angles P-C4'-P energy: -24.448
tors. eta vs tors. theta energy: -49.822
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -607.643370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.643370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.742370 (E_RNA)
where:
Base-Base interactions energy: -441.417
where: short stacking energy: -167.355
Base-Backbone interact. energy: -0.290
local terms energy: -166.234659
where:
bonds (distance) C4'-P energy: -34.812
bonds (distance) P-C4' energy: -29.728
flat angles C4'-P-C4' energy: -32.633
flat angles P-C4'-P energy: -19.564
tors. eta vs tors. theta energy: -49.498
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -606.062179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.062179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.121625 (E_RNA)
where:
Base-Base interactions energy: -449.844
where: short stacking energy: -172.850
Base-Backbone interact. energy: -0.049
local terms energy: -156.228100
where:
bonds (distance) C4'-P energy: -27.771
bonds (distance) P-C4' energy: -32.640
flat angles C4'-P-C4' energy: -26.199
flat angles P-C4'-P energy: -21.544
tors. eta vs tors. theta energy: -48.074
Dist. restrs. and SS energy: 0.059 (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: 68
Temperature: 1.050000
Total energy: -578.249099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.249099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.568569 (E_RNA)
where:
Base-Base interactions energy: -431.395
where: short stacking energy: -162.044
Base-Backbone interact. energy: -0.216
local terms energy: -146.957513
where:
bonds (distance) C4'-P energy: -26.962
bonds (distance) P-C4' energy: -23.281
flat angles C4'-P-C4' energy: -30.165
flat angles P-C4'-P energy: -21.296
tors. eta vs tors. theta energy: -45.253
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -578.432302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.432302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.788549 (E_RNA)
where:
Base-Base interactions energy: -426.246
where: short stacking energy: -159.229
Base-Backbone interact. energy: -0.799
local terms energy: -152.612550
where:
bonds (distance) C4'-P energy: -29.668
bonds (distance) P-C4' energy: -26.378
flat angles C4'-P-C4' energy: -29.499
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -45.254
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -573.097903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.097903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.332578 (E_RNA)
where:
Base-Base interactions energy: -429.742
where: short stacking energy: -168.999
Base-Backbone interact. energy: -0.004
local terms energy: -143.586801
where:
bonds (distance) C4'-P energy: -24.366
bonds (distance) P-C4' energy: -22.378
flat angles C4'-P-C4' energy: -33.198
flat angles P-C4'-P energy: -16.837
tors. eta vs tors. theta energy: -46.808
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -516.458524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.458524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.284857 (E_RNA)
where:
Base-Base interactions energy: -390.185
where: short stacking energy: -139.445
Base-Backbone interact. energy: -0.250
local terms energy: -128.373401
where:
bonds (distance) C4'-P energy: -20.398
bonds (distance) P-C4' energy: -19.857
flat angles C4'-P-C4' energy: -32.176
flat angles P-C4'-P energy: -13.899
tors. eta vs tors. theta energy: -42.044
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -510.628359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.628359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.282418 (E_RNA)
where:
Base-Base interactions energy: -380.162
where: short stacking energy: -144.192
Base-Backbone interact. energy: 1.002
local terms energy: -132.123172
where:
bonds (distance) C4'-P energy: -25.288
bonds (distance) P-C4' energy: -27.960
flat angles C4'-P-C4' energy: -21.538
flat angles P-C4'-P energy: -21.847
tors. eta vs tors. theta energy: -35.490
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -436.809977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.809977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.717149 (E_RNA)
where:
Base-Base interactions energy: -321.770
where: short stacking energy: -122.845
Base-Backbone interact. energy: -1.870
local terms energy: -123.077377
where:
bonds (distance) C4'-P energy: -17.135
bonds (distance) P-C4' energy: -28.156
flat angles C4'-P-C4' energy: -27.705
flat angles P-C4'-P energy: -17.571
tors. eta vs tors. theta energy: -32.510
Dist. restrs. and SS energy: 9.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -358.426971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.426971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.811523 (E_RNA)
where:
Base-Base interactions energy: -251.218
where: short stacking energy: -101.133
Base-Backbone interact. energy: 1.996
local terms energy: -119.978218
where:
bonds (distance) C4'-P energy: -28.791
bonds (distance) P-C4' energy: -25.443
flat angles C4'-P-C4' energy: -24.676
flat angles P-C4'-P energy: -16.221
tors. eta vs tors. theta energy: -24.847
Dist. restrs. and SS energy: 10.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -614.186926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.186926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.232299 (E_RNA)
where:
Base-Base interactions energy: -453.274
where: short stacking energy: -175.017
Base-Backbone interact. energy: -0.018
local terms energy: -161.246719
where:
bonds (distance) C4'-P energy: -22.690
bonds (distance) P-C4' energy: -32.143
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -22.852
tors. eta vs tors. theta energy: -51.817
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -604.390590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.390590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.497713 (E_RNA)
where:
Base-Base interactions energy: -445.708
where: short stacking energy: -171.828
Base-Backbone interact. energy: -0.001
local terms energy: -159.022783
where:
bonds (distance) C4'-P energy: -18.986
bonds (distance) P-C4' energy: -29.245
flat angles C4'-P-C4' energy: -35.243
flat angles P-C4'-P energy: -24.323
tors. eta vs tors. theta energy: -51.226
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -604.377696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.377696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.543353 (E_RNA)
where:
Base-Base interactions energy: -442.455
where: short stacking energy: -171.454
Base-Backbone interact. energy: -0.002
local terms energy: -162.086333
where:
bonds (distance) C4'-P energy: -27.299
bonds (distance) P-C4' energy: -31.239
flat angles C4'-P-C4' energy: -29.698
flat angles P-C4'-P energy: -23.421
tors. eta vs tors. theta energy: -50.429
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -577.364550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.364550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.727443 (E_RNA)
where:
Base-Base interactions energy: -428.070
where: short stacking energy: -162.292
Base-Backbone interact. energy: -0.566
local terms energy: -149.092022
where:
bonds (distance) C4'-P energy: -29.820
bonds (distance) P-C4' energy: -27.152
flat angles C4'-P-C4' energy: -28.410
flat angles P-C4'-P energy: -20.093
tors. eta vs tors. theta energy: -43.618
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: 6
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -556.738203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.738203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.989678 (E_RNA)
where:
Base-Base interactions energy: -409.797
where: short stacking energy: -154.983
Base-Backbone interact. energy: -0.009
local terms energy: -147.183653
where:
bonds (distance) C4'-P energy: -27.443
bonds (distance) P-C4' energy: -29.465
flat angles C4'-P-C4' energy: -26.994
flat angles P-C4'-P energy: -21.840
tors. eta vs tors. theta energy: -41.441
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -572.796374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.796374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.387339 (E_RNA)
where:
Base-Base interactions energy: -429.108
where: short stacking energy: -167.622
Base-Backbone interact. energy: -0.413
local terms energy: -143.866601
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -16.701
flat angles C4'-P-C4' energy: -29.430
flat angles P-C4'-P energy: -22.775
tors. eta vs tors. theta energy: -48.884
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -524.071600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.071600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.846737 (E_RNA)
where:
Base-Base interactions energy: -393.241
where: short stacking energy: -138.488
Base-Backbone interact. energy: -0.862
local terms energy: -130.744059
where:
bonds (distance) C4'-P energy: -28.338
bonds (distance) P-C4' energy: -24.055
flat angles C4'-P-C4' energy: -21.806
flat angles P-C4'-P energy: -17.951
tors. eta vs tors. theta energy: -38.594
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: 8, replica: 7
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -499.971228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.971228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.823398 (E_RNA)
where:
Base-Base interactions energy: -373.598
where: short stacking energy: -121.248
Base-Backbone interact. energy: -0.281
local terms energy: -126.944152
where:
bonds (distance) C4'-P energy: -23.234
bonds (distance) P-C4' energy: -26.909
flat angles C4'-P-C4' energy: -24.667
flat angles P-C4'-P energy: -18.555
tors. eta vs tors. theta energy: -33.579
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: 9, replica: 2
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -442.909725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.909725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.720917 (E_RNA)
where:
Base-Base interactions energy: -335.685
where: short stacking energy: -121.698
Base-Backbone interact. energy: -1.058
local terms energy: -113.977796
where:
bonds (distance) C4'-P energy: -18.024
bonds (distance) P-C4' energy: -28.093
flat angles C4'-P-C4' energy: -17.130
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: -36.138
Dist. restrs. and SS energy: 7.811 (S_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: 69
Temperature: 1.350000
Total energy: -374.425442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.425442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.441805 (E_RNA)
where:
Base-Base interactions energy: -270.741
where: short stacking energy: -95.570
Base-Backbone interact. energy: -0.369
local terms energy: -116.618764
where:
bonds (distance) C4'-P energy: -21.532
bonds (distance) P-C4' energy: -24.980
flat angles C4'-P-C4' energy: -27.235
flat angles P-C4'-P energy: -17.764
tors. eta vs tors. theta energy: -25.108
Dist. restrs. and SS energy: 13.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -612.891066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.891066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.918188 (E_RNA)
where:
Base-Base interactions energy: -448.887
where: short stacking energy: -172.917
Base-Backbone interact. energy: -0.001
local terms energy: -164.182900
where:
bonds (distance) C4'-P energy: -28.220
bonds (distance) P-C4' energy: -29.969
flat angles C4'-P-C4' energy: -34.250
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -48.239
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -607.458507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.458507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.698824 (E_RNA)
where:
Base-Base interactions energy: -445.786
where: short stacking energy: -167.674
Base-Backbone interact. energy: -0.156
local terms energy: -161.756668
where:
bonds (distance) C4'-P energy: -27.150
bonds (distance) P-C4' energy: -31.385
flat angles C4'-P-C4' energy: -28.600
flat angles P-C4'-P energy: -23.647
tors. eta vs tors. theta energy: -50.974
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -600.667873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.667873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.714499 (E_RNA)
where:
Base-Base interactions energy: -444.139
where: short stacking energy: -167.619
Base-Backbone interact. energy: -0.001
local terms energy: -156.574436
where:
bonds (distance) C4'-P energy: -24.458
bonds (distance) P-C4' energy: -27.616
flat angles C4'-P-C4' energy: -34.038
flat angles P-C4'-P energy: -23.109
tors. eta vs tors. theta energy: -47.353
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -583.913450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.913450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.011435 (E_RNA)
where:
Base-Base interactions energy: -428.604
where: short stacking energy: -158.475
Base-Backbone interact. energy: 0.260
local terms energy: -155.667472
where:
bonds (distance) C4'-P energy: -26.774
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -34.209
flat angles P-C4'-P energy: -20.195
tors. eta vs tors. theta energy: -46.009
Dist. restrs. and SS energy: 0.098 (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: 3
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -592.844767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.844767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.949320 (E_RNA)
where:
Base-Base interactions energy: -447.392
where: short stacking energy: -171.973
Base-Backbone interact. energy: -0.065
local terms energy: -145.492046
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -22.075
flat angles C4'-P-C4' energy: -27.816
flat angles P-C4'-P energy: -17.149
tors. eta vs tors. theta energy: -49.770
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -558.133829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.133829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.285663 (E_RNA)
where:
Base-Base interactions energy: -418.291
where: short stacking energy: -155.436
Base-Backbone interact. energy: -0.038
local terms energy: -139.956739
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -26.200
flat angles C4'-P-C4' energy: -26.963
flat angles P-C4'-P energy: -15.345
tors. eta vs tors. theta energy: -47.324
Dist. restrs. and SS energy: 0.152 (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: 10
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -517.267813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.267813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.463675 (E_RNA)
where:
Base-Base interactions energy: -379.029
where: short stacking energy: -148.596
Base-Backbone interact. energy: -0.242
local terms energy: -141.415121
where:
bonds (distance) C4'-P energy: -27.886
bonds (distance) P-C4' energy: -22.196
flat angles C4'-P-C4' energy: -29.632
flat angles P-C4'-P energy: -18.551
tors. eta vs tors. theta energy: -43.150
Dist. restrs. and SS energy: 3.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -513.936242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.936242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.630021 (E_RNA)
where:
Base-Base interactions energy: -386.186
where: short stacking energy: -135.555
Base-Backbone interact. energy: -0.049
local terms energy: -128.395272
where:
bonds (distance) C4'-P energy: -18.530
bonds (distance) P-C4' energy: -26.714
flat angles C4'-P-C4' energy: -27.048
flat angles P-C4'-P energy: -21.967
tors. eta vs tors. theta energy: -34.136
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: 9, replica: 2
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -432.480738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.480738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.857678 (E_RNA)
where:
Base-Base interactions energy: -325.173
where: short stacking energy: -113.529
Base-Backbone interact. energy: -0.817
local terms energy: -113.867650
where:
bonds (distance) C4'-P energy: -13.855
bonds (distance) P-C4' energy: -15.260
flat angles C4'-P-C4' energy: -24.654
flat angles P-C4'-P energy: -24.224
tors. eta vs tors. theta energy: -35.875
Dist. restrs. and SS energy: 7.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -373.968790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.968790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.922594 (E_RNA)
where:
Base-Base interactions energy: -288.660
where: short stacking energy: -107.056
Base-Backbone interact. energy: 0.027
local terms energy: -109.715858
where:
bonds (distance) C4'-P energy: -20.373
bonds (distance) P-C4' energy: -31.481
flat angles C4'-P-C4' energy: -22.053
flat angles P-C4'-P energy: -13.175
tors. eta vs tors. theta energy: -22.635
Dist. restrs. and SS energy: 19.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.426 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -622.390961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.390961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.650492 (E_RNA)
where:
Base-Base interactions energy: -456.444
where: short stacking energy: -175.201
Base-Backbone interact. energy: -0.283
local terms energy: -165.923478
where:
bonds (distance) C4'-P energy: -28.019
bonds (distance) P-C4' energy: -29.914
flat angles C4'-P-C4' energy: -32.673
flat angles P-C4'-P energy: -26.053
tors. eta vs tors. theta energy: -49.265
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -604.361700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.361700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.503917 (E_RNA)
where:
Base-Base interactions energy: -435.172
where: short stacking energy: -162.737
Base-Backbone interact. energy: -0.002
local terms energy: -169.329502
where:
bonds (distance) C4'-P energy: -30.894
bonds (distance) P-C4' energy: -30.416
flat angles C4'-P-C4' energy: -33.102
flat angles P-C4'-P energy: -23.522
tors. eta vs tors. theta energy: -51.396
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: 3, replica: 1
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -608.063615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.063615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.335207 (E_RNA)
where:
Base-Base interactions energy: -441.088
where: short stacking energy: -163.914
Base-Backbone interact. energy: -0.631
local terms energy: -166.615969
where:
bonds (distance) C4'-P energy: -27.080
bonds (distance) P-C4' energy: -34.091
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -49.500
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -586.382761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.382761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.525705 (E_RNA)
where:
Base-Base interactions energy: -432.352
where: short stacking energy: -164.735
Base-Backbone interact. energy: -0.024
local terms energy: -154.149226
where:
bonds (distance) C4'-P energy: -22.082
bonds (distance) P-C4' energy: -28.728
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -23.910
tors. eta vs tors. theta energy: -50.194
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -577.770113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.770113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.234212 (E_RNA)
where:
Base-Base interactions energy: -424.247
where: short stacking energy: -158.874
Base-Backbone interact. energy: -0.200
local terms energy: -153.787285
where:
bonds (distance) C4'-P energy: -26.205
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -28.786
flat angles P-C4'-P energy: -24.959
tors. eta vs tors. theta energy: -45.329
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -553.567198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.567198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.814813 (E_RNA)
where:
Base-Base interactions energy: -417.151
where: short stacking energy: -156.421
Base-Backbone interact. energy: -0.005
local terms energy: -136.658154
where:
bonds (distance) C4'-P energy: -20.587
bonds (distance) P-C4' energy: -26.756
flat angles C4'-P-C4' energy: -25.285
flat angles P-C4'-P energy: -18.941
tors. eta vs tors. theta energy: -45.090
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -515.021206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.021206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.204705 (E_RNA)
where:
Base-Base interactions energy: -387.243
where: short stacking energy: -146.386
Base-Backbone interact. energy: -1.636
local terms energy: -130.325458
where:
bonds (distance) C4'-P energy: -22.753
bonds (distance) P-C4' energy: -23.047
flat angles C4'-P-C4' energy: -25.823
flat angles P-C4'-P energy: -17.534
tors. eta vs tors. theta energy: -41.169
Dist. restrs. and SS energy: 4.183 (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: 7
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -514.948291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.948291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.947254 (E_RNA)
where:
Base-Base interactions energy: -391.872
where: short stacking energy: -142.736
Base-Backbone interact. energy: -0.703
local terms energy: -124.372468
where:
bonds (distance) C4'-P energy: -12.901
bonds (distance) P-C4' energy: -20.902
flat angles C4'-P-C4' energy: -30.486
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -39.232
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: 9, replica: 2
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -468.380699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.380699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.923620 (E_RNA)
where:
Base-Base interactions energy: -356.578
where: short stacking energy: -126.897
Base-Backbone interact. energy: -0.060
local terms energy: -115.285991
where:
bonds (distance) C4'-P energy: -22.634
bonds (distance) P-C4' energy: -18.324
flat angles C4'-P-C4' energy: -18.362
flat angles P-C4'-P energy: -19.720
tors. eta vs tors. theta energy: -36.246
Dist. restrs. and SS energy: 3.543 (S_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: 71
Temperature: 1.350000
Total energy: -354.436534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.436534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.826573 (E_RNA)
where:
Base-Base interactions energy: -261.022
where: short stacking energy: -93.467
Base-Backbone interact. energy: -0.212
local terms energy: -107.592946
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -21.616
flat angles C4'-P-C4' energy: -25.016
flat angles P-C4'-P energy: -14.465
tors. eta vs tors. theta energy: -20.961
Dist. restrs. and SS energy: 14.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -604.249336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.249336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.547555 (E_RNA)
where:
Base-Base interactions energy: -447.799
where: short stacking energy: -169.256
Base-Backbone interact. energy: -0.002
local terms energy: -156.746041
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -24.737
flat angles C4'-P-C4' energy: -33.275
flat angles P-C4'-P energy: -21.763
tors. eta vs tors. theta energy: -48.607
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -609.205302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.205302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.458188 (E_RNA)
where:
Base-Base interactions energy: -447.084
where: short stacking energy: -171.218
Base-Backbone interact. energy: -0.001
local terms energy: -162.373167
where:
bonds (distance) C4'-P energy: -23.537
bonds (distance) P-C4' energy: -32.352
flat angles C4'-P-C4' energy: -29.717
flat angles P-C4'-P energy: -26.326
tors. eta vs tors. theta energy: -50.442
Dist. restrs. and SS energy: 0.253 (S_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: 72
Temperature: 1.000000
Total energy: -597.323590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.323590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.507784 (E_RNA)
where:
Base-Base interactions energy: -434.726
where: short stacking energy: -171.623
Base-Backbone interact. energy: -0.045
local terms energy: -163.401624
where:
bonds (distance) C4'-P energy: -29.302
bonds (distance) P-C4' energy: -27.820
flat angles C4'-P-C4' energy: -34.268
flat angles P-C4'-P energy: -22.998
tors. eta vs tors. theta energy: -49.014
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -586.265898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.265898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.644092 (E_RNA)
where:
Base-Base interactions energy: -428.103
where: short stacking energy: -163.867
Base-Backbone interact. energy: -0.239
local terms energy: -159.244622
where:
bonds (distance) C4'-P energy: -23.083
bonds (distance) P-C4' energy: -31.888
flat angles C4'-P-C4' energy: -29.651
flat angles P-C4'-P energy: -23.852
tors. eta vs tors. theta energy: -50.771
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -580.626447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.626447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.929991 (E_RNA)
where:
Base-Base interactions energy: -426.725
where: short stacking energy: -161.506
Base-Backbone interact. energy: -0.373
local terms energy: -153.999910
where:
bonds (distance) C4'-P energy: -19.552
bonds (distance) P-C4' energy: -27.170
flat angles C4'-P-C4' energy: -33.394
flat angles P-C4'-P energy: -27.076
tors. eta vs tors. theta energy: -46.808
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -564.034055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.034055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.384991 (E_RNA)
where:
Base-Base interactions energy: -428.098
where: short stacking energy: -160.462
Base-Backbone interact. energy: -0.051
local terms energy: -136.236485
where:
bonds (distance) C4'-P energy: -16.682
bonds (distance) P-C4' energy: -25.622
flat angles C4'-P-C4' energy: -25.025
flat angles P-C4'-P energy: -23.354
tors. eta vs tors. theta energy: -45.553
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -532.660663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.660663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.373930 (E_RNA)
where:
Base-Base interactions energy: -391.370
where: short stacking energy: -142.986
Base-Backbone interact. energy: -0.620
local terms energy: -141.384736
where:
bonds (distance) C4'-P energy: -26.113
bonds (distance) P-C4' energy: -25.489
flat angles C4'-P-C4' energy: -26.380
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -42.927
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -497.419402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.419402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.497470 (E_RNA)
where:
Base-Base interactions energy: -367.572
where: short stacking energy: -133.298
Base-Backbone interact. energy: -0.738
local terms energy: -137.355359
where:
bonds (distance) C4'-P energy: -28.106
bonds (distance) P-C4' energy: -24.772
flat angles C4'-P-C4' energy: -23.166
flat angles P-C4'-P energy: -21.202
tors. eta vs tors. theta energy: -40.109
Dist. restrs. and SS energy: 6.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -442.399387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.399387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.746378 (E_RNA)
where:
Base-Base interactions energy: -326.667
where: short stacking energy: -121.791
Base-Backbone interact. energy: -1.241
local terms energy: -120.838639
where:
bonds (distance) C4'-P energy: -23.760
bonds (distance) P-C4' energy: -27.088
flat angles C4'-P-C4' energy: -22.105
flat angles P-C4'-P energy: -16.903
tors. eta vs tors. theta energy: -30.982
Dist. restrs. and SS energy: 6.347 (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: 4
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -374.677426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.677426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.618200 (E_RNA)
where:
Base-Base interactions energy: -278.205
where: short stacking energy: -97.092
Base-Backbone interact. energy: -0.228
local terms energy: -111.184969
where:
bonds (distance) C4'-P energy: -13.896
bonds (distance) P-C4' energy: -24.338
flat angles C4'-P-C4' energy: -27.227
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -24.483
Dist. restrs. and SS energy: 14.941 (S_DIST_RNA)
chem. 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: -617.777103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.777103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.945812 (E_RNA)
where:
Base-Base interactions energy: -450.228
where: short stacking energy: -171.973
Base-Backbone interact. energy: -0.157
local terms energy: -167.560538
where:
bonds (distance) C4'-P energy: -25.462
bonds (distance) P-C4' energy: -31.459
flat angles C4'-P-C4' energy: -32.937
flat angles P-C4'-P energy: -26.020
tors. eta vs tors. theta energy: -51.682
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -606.553977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.553977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.151934 (E_RNA)
where:
Base-Base interactions energy: -442.867
where: short stacking energy: -169.085
Base-Backbone interact. energy: -0.001
local terms energy: -164.283759
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -31.784
flat angles C4'-P-C4' energy: -35.384
flat angles P-C4'-P energy: -19.564
tors. eta vs tors. theta energy: -50.261
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -599.740981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.740981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.929053 (E_RNA)
where:
Base-Base interactions energy: -440.547
where: short stacking energy: -167.048
Base-Backbone interact. energy: -0.041
local terms energy: -159.340404
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -26.250
flat angles C4'-P-C4' energy: -34.661
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -51.635
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -577.753436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.753436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.023432 (E_RNA)
where:
Base-Base interactions energy: -424.842
where: short stacking energy: -165.739
Base-Backbone interact. energy: -0.003
local terms energy: -153.178839
where:
bonds (distance) C4'-P energy: -31.188
bonds (distance) P-C4' energy: -24.884
flat angles C4'-P-C4' energy: -26.991
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -46.414
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -586.599262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.599262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.792937 (E_RNA)
where:
Base-Base interactions energy: -431.994
where: short stacking energy: -162.552
Base-Backbone interact. energy: -0.227
local terms energy: -154.572165
where:
bonds (distance) C4'-P energy: -21.453
bonds (distance) P-C4' energy: -31.412
flat angles C4'-P-C4' energy: -28.597
flat angles P-C4'-P energy: -25.342
tors. eta vs tors. theta energy: -47.767
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -570.986213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.986213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.539688 (E_RNA)
where:
Base-Base interactions energy: -418.132
where: short stacking energy: -153.829
Base-Backbone interact. energy: -0.002
local terms energy: -153.690647
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -25.399
flat angles C4'-P-C4' energy: -31.961
flat angles P-C4'-P energy: -23.106
tors. eta vs tors. theta energy: -48.167
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -526.310112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.310112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.250058 (E_RNA)
where:
Base-Base interactions energy: -392.256
where: short stacking energy: -150.612
Base-Backbone interact. energy: 3.784
local terms energy: -139.777724
where:
bonds (distance) C4'-P energy: -23.720
bonds (distance) P-C4' energy: -28.173
flat angles C4'-P-C4' energy: -28.543
flat angles P-C4'-P energy: -20.764
tors. eta vs tors. theta energy: -38.577
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: 8, replica: 10
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -490.619249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.619249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.766763 (E_RNA)
where:
Base-Base interactions energy: -380.282
where: short stacking energy: -141.428
Base-Backbone interact. energy: -0.217
local terms energy: -116.951206
where:
bonds (distance) C4'-P energy: -14.829
bonds (distance) P-C4' energy: -28.989
flat angles C4'-P-C4' energy: -22.213
flat angles P-C4'-P energy: -13.555
tors. eta vs tors. theta energy: -37.365
Dist. restrs. and SS energy: 3.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.684 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -429.963711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.963711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.699016 (E_RNA)
where:
Base-Base interactions energy: -325.339
where: short stacking energy: -126.576
Base-Backbone interact. energy: -0.738
local terms energy: -118.622249
where:
bonds (distance) C4'-P energy: -17.660
bonds (distance) P-C4' energy: -21.359
flat angles C4'-P-C4' energy: -27.886
flat angles P-C4'-P energy: -14.337
tors. eta vs tors. theta energy: -37.380
Dist. restrs. and SS energy: 14.735 (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: 4
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -367.513066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.513066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.594513 (E_RNA)
where:
Base-Base interactions energy: -272.780
where: short stacking energy: -110.502
Base-Backbone interact. energy: -0.397
local terms energy: -109.445315
where:
bonds (distance) C4'-P energy: -18.190
bonds (distance) P-C4' energy: -18.448
flat angles C4'-P-C4' energy: -26.048
flat angles P-C4'-P energy: -11.833
tors. eta vs tors. theta energy: -34.926
Dist. restrs. and SS energy: 15.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -611.772061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.772061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.930289 (E_RNA)
where:
Base-Base interactions energy: -440.071
where: short stacking energy: -165.812
Base-Backbone interact. energy: -0.001
local terms energy: -171.858154
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -30.372
flat angles C4'-P-C4' energy: -33.802
flat angles P-C4'-P energy: -29.415
tors. eta vs tors. theta energy: -51.294
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -606.122480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.122480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.476787 (E_RNA)
where:
Base-Base interactions energy: -447.059
where: short stacking energy: -173.409
Base-Backbone interact. energy: -0.001
local terms energy: -159.416643
where:
bonds (distance) C4'-P energy: -26.773
bonds (distance) P-C4' energy: -22.444
flat angles C4'-P-C4' energy: -33.242
flat angles P-C4'-P energy: -25.544
tors. eta vs tors. theta energy: -51.413
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: 74
Temperature: 1.000000
Total energy: -605.416797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.416797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.526295 (E_RNA)
where:
Base-Base interactions energy: -442.403
where: short stacking energy: -169.404
Base-Backbone interact. energy: -0.291
local terms energy: -162.832860
where:
bonds (distance) C4'-P energy: -29.834
bonds (distance) P-C4' energy: -25.918
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -26.608
tors. eta vs tors. theta energy: -50.145
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -594.339509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.339509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.532705 (E_RNA)
where:
Base-Base interactions energy: -436.401
where: short stacking energy: -162.003
Base-Backbone interact. energy: -0.003
local terms energy: -158.128644
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -30.670
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -20.210
tors. eta vs tors. theta energy: -51.495
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -574.437554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.437554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.896158 (E_RNA)
where:
Base-Base interactions energy: -419.226
where: short stacking energy: -161.163
Base-Backbone interact. energy: -0.619
local terms energy: -156.255298
where:
bonds (distance) C4'-P energy: -25.965
bonds (distance) P-C4' energy: -27.606
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -45.878
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -555.218442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.218442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.371917 (E_RNA)
where:
Base-Base interactions energy: -418.491
where: short stacking energy: -159.022
Base-Backbone interact. energy: -0.739
local terms energy: -136.141660
where:
bonds (distance) C4'-P energy: -15.893
bonds (distance) P-C4' energy: -29.293
flat angles C4'-P-C4' energy: -26.995
flat angles P-C4'-P energy: -19.109
tors. eta vs tors. theta energy: -44.852
Dist. restrs. and SS energy: 0.153 (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: 10
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -492.157282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.157282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.107088 (E_RNA)
where:
Base-Base interactions energy: -372.807
where: short stacking energy: -146.914
Base-Backbone interact. energy: 0.739
local terms energy: -130.807772
where:
bonds (distance) C4'-P energy: -21.502
bonds (distance) P-C4' energy: -25.174
flat angles C4'-P-C4' energy: -30.388
flat angles P-C4'-P energy: -10.934
tors. eta vs tors. theta energy: -42.811
Dist. restrs. and SS energy: 6.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.768 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -525.987849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.987849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.430221 (E_RNA)
where:
Base-Base interactions energy: -402.063
where: short stacking energy: -145.151
Base-Backbone interact. energy: 3.036
local terms energy: -127.402916
where:
bonds (distance) C4'-P energy: -21.018
bonds (distance) P-C4' energy: -22.128
flat angles C4'-P-C4' energy: -24.131
flat angles P-C4'-P energy: -21.279
tors. eta vs tors. theta energy: -38.846
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: 9, replica: 2
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -452.262165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.262165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.064529 (E_RNA)
where:
Base-Base interactions energy: -344.471
where: short stacking energy: -136.132
Base-Backbone interact. energy: 2.637
local terms energy: -117.231091
where:
bonds (distance) C4'-P energy: -14.928
bonds (distance) P-C4' energy: -29.541
flat angles C4'-P-C4' energy: -19.674
flat angles P-C4'-P energy: -17.108
tors. eta vs tors. theta energy: -35.981
Dist. restrs. and SS energy: 6.802 (S_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: 74
Temperature: 1.350000
Total energy: -365.973005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.973005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.486157 (E_RNA)
where:
Base-Base interactions energy: -279.804
where: short stacking energy: -93.722
Base-Backbone interact. energy: -0.879
local terms energy: -101.803020
where:
bonds (distance) C4'-P energy: -17.974
bonds (distance) P-C4' energy: -23.338
flat angles C4'-P-C4' energy: -22.774
flat angles P-C4'-P energy: -10.257
tors. eta vs tors. theta energy: -27.460
Dist. restrs. and SS energy: 16.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -606.647437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.647437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.862436 (E_RNA)
where:
Base-Base interactions energy: -447.482
where: short stacking energy: -170.642
Base-Backbone interact. energy: -0.122
local terms energy: -159.258315
where:
bonds (distance) C4'-P energy: -23.529
bonds (distance) P-C4' energy: -25.779
flat angles C4'-P-C4' energy: -33.300
flat angles P-C4'-P energy: -26.462
tors. eta vs tors. theta energy: -50.189
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -601.737488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.737488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.846715 (E_RNA)
where:
Base-Base interactions energy: -437.255
where: short stacking energy: -166.499
Base-Backbone interact. energy: -0.157
local terms energy: -164.916251
where:
bonds (distance) C4'-P energy: -25.154
bonds (distance) P-C4' energy: -26.905
flat angles C4'-P-C4' energy: -35.669
flat angles P-C4'-P energy: -28.921
tors. eta vs tors. theta energy: -48.266
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -592.123098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.123098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.249174 (E_RNA)
where:
Base-Base interactions energy: -431.718
where: short stacking energy: -164.998
Base-Backbone interact. energy: -0.006
local terms energy: -160.525164
where:
bonds (distance) C4'-P energy: -31.174
bonds (distance) P-C4' energy: -32.653
flat angles C4'-P-C4' energy: -29.402
flat angles P-C4'-P energy: -19.166
tors. eta vs tors. theta energy: -48.131
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -580.667046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.667046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.887209 (E_RNA)
where:
Base-Base interactions energy: -431.831
where: short stacking energy: -160.983
Base-Backbone interact. energy: -0.047
local terms energy: -150.372728
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -29.674
flat angles C4'-P-C4' energy: -23.930
flat angles P-C4'-P energy: -21.244
tors. eta vs tors. theta energy: -47.951
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -588.155825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.155825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.377618 (E_RNA)
where:
Base-Base interactions energy: -434.266
where: short stacking energy: -165.468
Base-Backbone interact. energy: -0.279
local terms energy: -153.831936
where:
bonds (distance) C4'-P energy: -21.426
bonds (distance) P-C4' energy: -25.808
flat angles C4'-P-C4' energy: -33.870
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -50.670
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -498.945516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.945516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.509416 (E_RNA)
where:
Base-Base interactions energy: -372.764
where: short stacking energy: -143.356
Base-Backbone interact. energy: -0.798
local terms energy: -131.220984
where:
bonds (distance) C4'-P energy: -22.187
bonds (distance) P-C4' energy: -27.384
flat angles C4'-P-C4' energy: -26.465
flat angles P-C4'-P energy: -14.569
tors. eta vs tors. theta energy: -40.616
Dist. restrs. and SS energy: 5.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -554.646789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.646789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.036992 (E_RNA)
where:
Base-Base interactions energy: -408.307
where: short stacking energy: -154.367
Base-Backbone interact. energy: -0.242
local terms energy: -146.487823
where:
bonds (distance) C4'-P energy: -25.688
bonds (distance) P-C4' energy: -25.365
flat angles C4'-P-C4' energy: -29.071
flat angles P-C4'-P energy: -21.855
tors. eta vs tors. theta energy: -44.508
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: 8, replica: 7
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -527.793203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.793203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.124490 (E_RNA)
where:
Base-Base interactions energy: -402.866
where: short stacking energy: -150.163
Base-Backbone interact. energy: 3.310
local terms energy: -128.567676
where:
bonds (distance) C4'-P energy: -17.010
bonds (distance) P-C4' energy: -28.291
flat angles C4'-P-C4' energy: -28.149
flat angles P-C4'-P energy: -20.210
tors. eta vs tors. theta energy: -34.907
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -416.043025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.043025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.199786 (E_RNA)
where:
Base-Base interactions energy: -329.765
where: short stacking energy: -123.464
Base-Backbone interact. energy: -1.322
local terms energy: -91.112537
where:
bonds (distance) C4'-P energy: -22.135
bonds (distance) P-C4' energy: -14.988
flat angles C4'-P-C4' energy: -20.840
flat angles P-C4'-P energy: -5.684
tors. eta vs tors. theta energy: -27.466
Dist. restrs. and SS energy: 6.157 (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: 4
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -364.597736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.597736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.672966 (E_RNA)
where:
Base-Base interactions energy: -276.711
where: short stacking energy: -106.981
Base-Backbone interact. energy: -0.251
local terms energy: -103.898723
where:
bonds (distance) C4'-P energy: -19.510
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -13.650
flat angles P-C4'-P energy: -14.669
tors. eta vs tors. theta energy: -26.113
Dist. restrs. and SS energy: 15.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -609.223179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.223179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.526081 (E_RNA)
where:
Base-Base interactions energy: -449.991
where: short stacking energy: -172.897
Base-Backbone interact. energy: -0.043
local terms energy: -159.492484
where:
bonds (distance) C4'-P energy: -23.020
bonds (distance) P-C4' energy: -23.181
flat angles C4'-P-C4' energy: -35.424
flat angles P-C4'-P energy: -25.578
tors. eta vs tors. theta energy: -52.289
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -609.242372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.242372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.461385 (E_RNA)
where:
Base-Base interactions energy: -443.230
where: short stacking energy: -169.308
Base-Backbone interact. energy: -0.166
local terms energy: -166.066210
where:
bonds (distance) C4'-P energy: -24.422
bonds (distance) P-C4' energy: -31.989
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -27.849
tors. eta vs tors. theta energy: -50.797
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -593.253774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.253774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.011203 (E_RNA)
where:
Base-Base interactions energy: -427.508
where: short stacking energy: -162.466
Base-Backbone interact. energy: -0.157
local terms energy: -166.345782
where:
bonds (distance) C4'-P energy: -25.056
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -33.642
flat angles P-C4'-P energy: -28.249
tors. eta vs tors. theta energy: -49.888
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: 6
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -586.438850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.438850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.736551 (E_RNA)
where:
Base-Base interactions energy: -440.285
where: short stacking energy: -164.984
Base-Backbone interact. energy: -0.002
local terms energy: -146.449052
where:
bonds (distance) C4'-P energy: -24.036
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -29.263
flat angles P-C4'-P energy: -20.057
tors. eta vs tors. theta energy: -47.294
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -509.579671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.579671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.641842 (E_RNA)
where:
Base-Base interactions energy: -376.896
where: short stacking energy: -145.384
Base-Backbone interact. energy: 1.664
local terms energy: -142.479624
where:
bonds (distance) C4'-P energy: -31.667
bonds (distance) P-C4' energy: -24.614
flat angles C4'-P-C4' energy: -27.976
flat angles P-C4'-P energy: -16.752
tors. eta vs tors. theta energy: -41.471
Dist. restrs. and SS energy: 8.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -581.960202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.960202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.089442 (E_RNA)
where:
Base-Base interactions energy: -434.595
where: short stacking energy: -167.287
Base-Backbone interact. energy: -0.157
local terms energy: -147.645084
where:
bonds (distance) C4'-P energy: -24.405
bonds (distance) P-C4' energy: -23.003
flat angles C4'-P-C4' energy: -32.847
flat angles P-C4'-P energy: -19.294
tors. eta vs tors. theta energy: -48.097
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -567.808395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.808395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.127238 (E_RNA)
where:
Base-Base interactions energy: -422.465
where: short stacking energy: -157.833
Base-Backbone interact. energy: -0.259
local terms energy: -145.402841
where:
bonds (distance) C4'-P energy: -25.961
bonds (distance) P-C4' energy: -24.837
flat angles C4'-P-C4' energy: -28.058
flat angles P-C4'-P energy: -20.110
tors. eta vs tors. theta energy: -46.437
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -508.434121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.434121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.636589 (E_RNA)
where:
Base-Base interactions energy: -394.485
where: short stacking energy: -146.233
Base-Backbone interact. energy: 2.053
local terms energy: -117.203970
where:
bonds (distance) C4'-P energy: -14.112
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -23.865
flat angles P-C4'-P energy: -10.247
tors. eta vs tors. theta energy: -40.322
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: 9, replica: 2
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -420.178183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.178183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.699014 (E_RNA)
where:
Base-Base interactions energy: -321.629
where: short stacking energy: -115.527
Base-Backbone interact. energy: -0.365
local terms energy: -104.705052
where:
bonds (distance) C4'-P energy: -18.589
bonds (distance) P-C4' energy: -19.127
flat angles C4'-P-C4' energy: -13.541
flat angles P-C4'-P energy: -23.098
tors. eta vs tors. theta energy: -30.350
Dist. restrs. and SS energy: 6.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -348.865149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.865149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.358573 (E_RNA)
where:
Base-Base interactions energy: -250.128
where: short stacking energy: -97.257
Base-Backbone interact. energy: 1.215
local terms energy: -116.353787
where:
bonds (distance) C4'-P energy: -22.132
bonds (distance) P-C4' energy: -22.200
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -11.166
tors. eta vs tors. theta energy: -32.251
Dist. restrs. and SS energy: 15.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -609.187477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.187477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.232198 (E_RNA)
where:
Base-Base interactions energy: -447.627
where: short stacking energy: -171.589
Base-Backbone interact. energy: -0.000
local terms energy: -161.604393
where:
bonds (distance) C4'-P energy: -29.281
bonds (distance) P-C4' energy: -24.017
flat angles C4'-P-C4' energy: -34.201
flat angles P-C4'-P energy: -25.162
tors. eta vs tors. theta energy: -48.944
Dist. restrs. and SS energy: 0.045 (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: 77
Temperature: 0.950000
Total energy: -597.046686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.046686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.240685 (E_RNA)
where:
Base-Base interactions energy: -445.064
where: short stacking energy: -173.698
Base-Backbone interact. energy: -0.011
local terms energy: -152.165906
where:
bonds (distance) C4'-P energy: -19.231
bonds (distance) P-C4' energy: -29.504
flat angles C4'-P-C4' energy: -31.979
flat angles P-C4'-P energy: -23.214
tors. eta vs tors. theta energy: -48.238
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -605.563927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.563927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.833628 (E_RNA)
where:
Base-Base interactions energy: -439.667
where: short stacking energy: -166.817
Base-Backbone interact. energy: -0.238
local terms energy: -165.928489
where:
bonds (distance) C4'-P energy: -29.136
bonds (distance) P-C4' energy: -28.225
flat angles C4'-P-C4' energy: -32.744
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -51.472
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -597.066101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.066101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.284851 (E_RNA)
where:
Base-Base interactions energy: -441.242
where: short stacking energy: -164.107
Base-Backbone interact. energy: -0.004
local terms energy: -156.038776
where:
bonds (distance) C4'-P energy: -27.793
bonds (distance) P-C4' energy: -26.409
flat angles C4'-P-C4' energy: -34.366
flat angles P-C4'-P energy: -19.078
tors. eta vs tors. theta energy: -48.392
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -509.520102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.520102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.156770 (E_RNA)
where:
Base-Base interactions energy: -381.739
where: short stacking energy: -144.387
Base-Backbone interact. energy: -0.499
local terms energy: -131.918808
where:
bonds (distance) C4'-P energy: -24.328
bonds (distance) P-C4' energy: -28.359
flat angles C4'-P-C4' energy: -21.728
flat angles P-C4'-P energy: -20.677
tors. eta vs tors. theta energy: -36.826
Dist. restrs. and SS energy: 4.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -584.853127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.853127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.072056 (E_RNA)
where:
Base-Base interactions energy: -425.975
where: short stacking energy: -161.587
Base-Backbone interact. energy: -0.001
local terms energy: -159.096230
where:
bonds (distance) C4'-P energy: -26.796
bonds (distance) P-C4' energy: -27.785
flat angles C4'-P-C4' energy: -32.570
flat angles P-C4'-P energy: -24.642
tors. eta vs tors. theta energy: -47.303
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -551.408903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.408903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.921445 (E_RNA)
where:
Base-Base interactions energy: -424.864
where: short stacking energy: -164.975
Base-Backbone interact. energy: -0.238
local terms energy: -126.819314
where:
bonds (distance) C4'-P energy: -12.148
bonds (distance) P-C4' energy: -18.779
flat angles C4'-P-C4' energy: -30.394
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -43.911
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: 8, replica: 7
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -519.922777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.922777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.495754 (E_RNA)
where:
Base-Base interactions energy: -384.606
where: short stacking energy: -139.055
Base-Backbone interact. energy: 0.109
local terms energy: -135.998236
where:
bonds (distance) C4'-P energy: -17.919
bonds (distance) P-C4' energy: -27.390
flat angles C4'-P-C4' energy: -28.863
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -39.726
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: 9, replica: 2
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -446.491523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.491523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.156944 (E_RNA)
where:
Base-Base interactions energy: -332.187
where: short stacking energy: -117.699
Base-Backbone interact. energy: -2.000
local terms energy: -116.969352
where:
bonds (distance) C4'-P energy: -17.280
bonds (distance) P-C4' energy: -27.927
flat angles C4'-P-C4' energy: -21.552
flat angles P-C4'-P energy: -17.797
tors. eta vs tors. theta energy: -32.413
Dist. restrs. and SS energy: 4.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -375.168353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.168353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.920333 (E_RNA)
where:
Base-Base interactions energy: -269.282
where: short stacking energy: -110.393
Base-Backbone interact. energy: -0.496
local terms energy: -115.141656
where:
bonds (distance) C4'-P energy: -21.424
bonds (distance) P-C4' energy: -24.984
flat angles C4'-P-C4' energy: -27.424
flat angles P-C4'-P energy: -15.533
tors. eta vs tors. theta energy: -25.777
Dist. restrs. and SS energy: 9.752 (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: 3
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -608.012555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.012555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.307634 (E_RNA)
where:
Base-Base interactions energy: -446.701
where: short stacking energy: -174.439
Base-Backbone interact. energy: -0.003
local terms energy: -161.603450
where:
bonds (distance) C4'-P energy: -27.831
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -34.294
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -49.403
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -597.315340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.315340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.548171 (E_RNA)
where:
Base-Base interactions energy: -434.644
where: short stacking energy: -167.325
Base-Backbone interact. energy: -0.056
local terms energy: -162.848023
where:
bonds (distance) C4'-P energy: -27.341
bonds (distance) P-C4' energy: -32.658
flat angles C4'-P-C4' energy: -30.236
flat angles P-C4'-P energy: -21.082
tors. eta vs tors. theta energy: -51.531
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -584.481450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.481450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.851518 (E_RNA)
where:
Base-Base interactions energy: -433.057
where: short stacking energy: -161.193
Base-Backbone interact. energy: -0.048
local terms energy: -151.746725
where:
bonds (distance) C4'-P energy: -28.883
bonds (distance) P-C4' energy: -25.879
flat angles C4'-P-C4' energy: -32.310
flat angles P-C4'-P energy: -17.634
tors. eta vs tors. theta energy: -47.041
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: 4, replica: 1
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -586.298137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.298137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.491694 (E_RNA)
where:
Base-Base interactions energy: -428.355
where: short stacking energy: -166.445
Base-Backbone interact. energy: -0.008
local terms energy: -160.517556
where:
bonds (distance) C4'-P energy: -24.413
bonds (distance) P-C4' energy: -33.190
flat angles C4'-P-C4' energy: -31.807
flat angles P-C4'-P energy: -21.496
tors. eta vs tors. theta energy: -49.613
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.389 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -575.293660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.293660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.678284 (E_RNA)
where:
Base-Base interactions energy: -427.982
where: short stacking energy: -166.021
Base-Backbone interact. energy: -0.051
local terms energy: -149.223691
where:
bonds (distance) C4'-P energy: -26.831
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -29.597
flat angles P-C4'-P energy: -18.576
tors. eta vs tors. theta energy: -47.572
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -504.201173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.201173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.728532 (E_RNA)
where:
Base-Base interactions energy: -378.710
where: short stacking energy: -151.663
Base-Backbone interact. energy: -0.621
local terms energy: -136.886641
where:
bonds (distance) C4'-P energy: -25.208
bonds (distance) P-C4' energy: -22.138
flat angles C4'-P-C4' energy: -31.072
flat angles P-C4'-P energy: -17.830
tors. eta vs tors. theta energy: -40.639
Dist. restrs. and SS energy: 9.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.490 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -544.843477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.843477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.386040 (E_RNA)
where:
Base-Base interactions energy: -409.583
where: short stacking energy: -151.624
Base-Backbone interact. energy: 3.754
local terms energy: -139.556829
where:
bonds (distance) C4'-P energy: -23.935
bonds (distance) P-C4' energy: -22.191
flat angles C4'-P-C4' energy: -34.170
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: -37.810
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: 8, replica: 5
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -552.460774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.460774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.686663 (E_RNA)
where:
Base-Base interactions energy: -415.632
where: short stacking energy: -153.379
Base-Backbone interact. energy: -0.220
local terms energy: -136.835111
where:
bonds (distance) C4'-P energy: -22.867
bonds (distance) P-C4' energy: -23.099
flat angles C4'-P-C4' energy: -27.540
flat angles P-C4'-P energy: -18.404
tors. eta vs tors. theta energy: -44.925
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -432.249612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.249612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.544037 (E_RNA)
where:
Base-Base interactions energy: -324.418
where: short stacking energy: -123.296
Base-Backbone interact. energy: -1.330
local terms energy: -115.795670
where:
bonds (distance) C4'-P energy: -24.340
bonds (distance) P-C4' energy: -20.684
flat angles C4'-P-C4' energy: -19.839
flat angles P-C4'-P energy: -18.039
tors. eta vs tors. theta energy: -32.894
Dist. restrs. and SS energy: 9.294 (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: 4
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -359.390647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.390647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.616863 (E_RNA)
where:
Base-Base interactions energy: -252.422
where: short stacking energy: -89.540
Base-Backbone interact. energy: -1.312
local terms energy: -115.882782
where:
bonds (distance) C4'-P energy: -25.860
bonds (distance) P-C4' energy: -22.532
flat angles C4'-P-C4' energy: -28.220
flat angles P-C4'-P energy: -16.431
tors. eta vs tors. theta energy: -22.841
Dist. restrs. and SS energy: 10.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -608.942477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.942477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.141301 (E_RNA)
where:
Base-Base interactions energy: -445.679
where: short stacking energy: -168.453
Base-Backbone interact. energy: 0.169
local terms energy: -163.630492
where:
bonds (distance) C4'-P energy: -28.925
bonds (distance) P-C4' energy: -28.808
flat angles C4'-P-C4' energy: -33.414
flat angles P-C4'-P energy: -22.408
tors. eta vs tors. theta energy: -50.076
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -603.077112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.077112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.573915 (E_RNA)
where:
Base-Base interactions energy: -439.505
where: short stacking energy: -171.409
Base-Backbone interact. energy: -0.005
local terms energy: -164.064459
where:
bonds (distance) C4'-P energy: -29.399
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -31.730
flat angles P-C4'-P energy: -23.072
tors. eta vs tors. theta energy: -50.263
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -603.570863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.570863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.797964 (E_RNA)
where:
Base-Base interactions energy: -441.266
where: short stacking energy: -172.944
Base-Backbone interact. energy: -0.003
local terms energy: -162.529065
where:
bonds (distance) C4'-P energy: -24.885
bonds (distance) P-C4' energy: -28.769
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -27.450
tors. eta vs tors. theta energy: -51.263
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -590.255348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.255348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.781250 (E_RNA)
where:
Base-Base interactions energy: -437.894
where: short stacking energy: -169.254
Base-Backbone interact. energy: -0.000
local terms energy: -153.510861
where:
bonds (distance) C4'-P energy: -22.369
bonds (distance) P-C4' energy: -23.770
flat angles C4'-P-C4' energy: -32.934
flat angles P-C4'-P energy: -26.050
tors. eta vs tors. theta energy: -48.389
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -581.193598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.193598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.290604 (E_RNA)
where:
Base-Base interactions energy: -433.900
where: short stacking energy: -168.666
Base-Backbone interact. energy: -0.006
local terms energy: -147.384881
where:
bonds (distance) C4'-P energy: -15.946
bonds (distance) P-C4' energy: -28.171
flat angles C4'-P-C4' energy: -29.380
flat angles P-C4'-P energy: -24.264
tors. eta vs tors. theta energy: -49.624
Dist. restrs. and SS energy: 0.097 (S_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: 79
Temperature: 1.150000
Total energy: -546.058722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.058722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.482996 (E_RNA)
where:
Base-Base interactions energy: -407.148
where: short stacking energy: -148.744
Base-Backbone interact. energy: -1.126
local terms energy: -139.208759
where:
bonds (distance) C4'-P energy: -20.881
bonds (distance) P-C4' energy: -30.513
flat angles C4'-P-C4' energy: -28.919
flat angles P-C4'-P energy: -19.692
tors. eta vs tors. theta energy: -39.203
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -503.731503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.731503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.804996 (E_RNA)
where:
Base-Base interactions energy: -373.133
where: short stacking energy: -138.798
Base-Backbone interact. energy: -0.922
local terms energy: -134.750394
where:
bonds (distance) C4'-P energy: -27.102
bonds (distance) P-C4' energy: -26.723
flat angles C4'-P-C4' energy: -23.612
flat angles P-C4'-P energy: -19.528
tors. eta vs tors. theta energy: -37.785
Dist. restrs. and SS energy: 5.073 (S_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: 79
Temperature: 1.250000
Total energy: -557.146092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.146092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.770111 (E_RNA)
where:
Base-Base interactions energy: -412.587
where: short stacking energy: -154.543
Base-Backbone interact. energy: -0.146
local terms energy: -145.037747
where:
bonds (distance) C4'-P energy: -28.599
bonds (distance) P-C4' energy: -27.715
flat angles C4'-P-C4' energy: -25.002
flat angles P-C4'-P energy: -20.459
tors. eta vs tors. theta energy: -43.263
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -436.114715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.114715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.606221 (E_RNA)
where:
Base-Base interactions energy: -326.075
where: short stacking energy: -124.719
Base-Backbone interact. energy: -0.977
local terms energy: -120.554038
where:
bonds (distance) C4'-P energy: -14.459
bonds (distance) P-C4' energy: -29.211
flat angles C4'-P-C4' energy: -23.791
flat angles P-C4'-P energy: -16.266
tors. eta vs tors. theta energy: -36.827
Dist. restrs. and SS energy: 11.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -345.430481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.430481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.736276 (E_RNA)
where:
Base-Base interactions energy: -256.603
where: short stacking energy: -98.900
Base-Backbone interact. energy: -1.845
local terms energy: -104.288774
where:
bonds (distance) C4'-P energy: -21.125
bonds (distance) P-C4' energy: -28.717
flat angles C4'-P-C4' energy: -24.470
flat angles P-C4'-P energy: -10.709
tors. eta vs tors. theta energy: -19.268
Dist. restrs. and SS energy: 17.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -610.653526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.653526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.152419 (E_RNA)
where:
Base-Base interactions energy: -452.119
where: short stacking energy: -173.125
Base-Backbone interact. energy: -0.001
local terms energy: -159.032538
where:
bonds (distance) C4'-P energy: -24.252
bonds (distance) P-C4' energy: -26.927
flat angles C4'-P-C4' energy: -35.006
flat angles P-C4'-P energy: -21.814
tors. eta vs tors. theta energy: -51.034
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: 2, replica: 6
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -593.234152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.234152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.361608 (E_RNA)
where:
Base-Base interactions energy: -439.111
where: short stacking energy: -168.402
Base-Backbone interact. energy: -0.002
local terms energy: -154.248185
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -31.390
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -48.670
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -594.317684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.317684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.487873 (E_RNA)
where:
Base-Base interactions energy: -438.448
where: short stacking energy: -167.516
Base-Backbone interact. energy: 1.196
local terms energy: -157.236259
where:
bonds (distance) C4'-P energy: -29.713
bonds (distance) P-C4' energy: -23.297
flat angles C4'-P-C4' energy: -31.083
flat angles P-C4'-P energy: -22.433
tors. eta vs tors. theta energy: -50.710
Dist. restrs. and SS energy: 0.170 (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: 8
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -597.137042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.137042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.337920 (E_RNA)
where:
Base-Base interactions energy: -439.320
where: short stacking energy: -168.488
Base-Backbone interact. energy: -0.122
local terms energy: -157.895214
where:
bonds (distance) C4'-P energy: -22.433
bonds (distance) P-C4' energy: -25.073
flat angles C4'-P-C4' energy: -34.429
flat angles P-C4'-P energy: -26.322
tors. eta vs tors. theta energy: -49.639
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -583.879776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.879776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.947999 (E_RNA)
where:
Base-Base interactions energy: -446.276
where: short stacking energy: -171.091
Base-Backbone interact. energy: -0.004
local terms energy: -142.106072
where:
bonds (distance) C4'-P energy: -20.491
bonds (distance) P-C4' energy: -24.435
flat angles C4'-P-C4' energy: -28.606
flat angles P-C4'-P energy: -18.999
tors. eta vs tors. theta energy: -49.576
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.439 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -548.773860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.773860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.194989 (E_RNA)
where:
Base-Base interactions energy: -406.913
where: short stacking energy: -151.670
Base-Backbone interact. energy: -1.619
local terms energy: -140.663275
where:
bonds (distance) C4'-P energy: -24.674
bonds (distance) P-C4' energy: -23.770
flat angles C4'-P-C4' energy: -33.522
flat angles P-C4'-P energy: -17.106
tors. eta vs tors. theta energy: -41.591
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: 7, replica: 5
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -553.848832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.848832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.232268 (E_RNA)
where:
Base-Base interactions energy: -420.231
where: short stacking energy: -158.876
Base-Backbone interact. energy: -0.138
local terms energy: -134.230014
where:
bonds (distance) C4'-P energy: -21.735
bonds (distance) P-C4' energy: -23.508
flat angles C4'-P-C4' energy: -24.278
flat angles P-C4'-P energy: -21.020
tors. eta vs tors. theta energy: -43.689
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -473.426131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.426131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.235110 (E_RNA)
where:
Base-Base interactions energy: -343.680
where: short stacking energy: -131.269
Base-Backbone interact. energy: -0.491
local terms energy: -135.283099
where:
bonds (distance) C4'-P energy: -25.168
bonds (distance) P-C4' energy: -30.763
flat angles C4'-P-C4' energy: -25.958
flat angles P-C4'-P energy: -14.075
tors. eta vs tors. theta energy: -39.318
Dist. restrs. and SS energy: 5.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -448.945041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.945041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.656022 (E_RNA)
where:
Base-Base interactions energy: -332.521
where: short stacking energy: -125.245
Base-Backbone interact. energy: -2.346
local terms energy: -121.788756
where:
bonds (distance) C4'-P energy: -17.499
bonds (distance) P-C4' energy: -27.774
flat angles C4'-P-C4' energy: -24.419
flat angles P-C4'-P energy: -18.116
tors. eta vs tors. theta energy: -33.982
Dist. restrs. and SS energy: 7.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -350.295257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.295257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.263424 (E_RNA)
where:
Base-Base interactions energy: -264.616
where: short stacking energy: -98.504
Base-Backbone interact. energy: 0.937
local terms energy: -97.584420
where:
bonds (distance) C4'-P energy: -21.184
bonds (distance) P-C4' energy: -17.489
flat angles C4'-P-C4' energy: -24.144
flat angles P-C4'-P energy: -15.104
tors. eta vs tors. theta energy: -19.663
Dist. restrs. and SS energy: 10.968 (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: 3
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -610.839262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.839262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.162947 (E_RNA)
where:
Base-Base interactions energy: -448.591
where: short stacking energy: -172.745
Base-Backbone interact. energy: -0.001
local terms energy: -162.570624
where:
bonds (distance) C4'-P energy: -22.076
bonds (distance) P-C4' energy: -31.309
flat angles C4'-P-C4' energy: -34.600
flat angles P-C4'-P energy: -25.624
tors. eta vs tors. theta energy: -48.962
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -600.342922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.342922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.519089 (E_RNA)
where:
Base-Base interactions energy: -438.763
where: short stacking energy: -167.781
Base-Backbone interact. energy: -0.041
local terms energy: -161.747322
where:
bonds (distance) C4'-P energy: -25.834
bonds (distance) P-C4' energy: -31.700
flat angles C4'-P-C4' energy: -29.853
flat angles P-C4'-P energy: -24.569
tors. eta vs tors. theta energy: -49.791
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -591.961666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.961666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.144347 (E_RNA)
where:
Base-Base interactions energy: -435.185
where: short stacking energy: -165.720
Base-Backbone interact. energy: -0.001
local terms energy: -156.958300
where:
bonds (distance) C4'-P energy: -21.625
bonds (distance) P-C4' energy: -34.769
flat angles C4'-P-C4' energy: -30.487
flat angles P-C4'-P energy: -19.933
tors. eta vs tors. theta energy: -50.144
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -578.144392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.144392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.403186 (E_RNA)
where:
Base-Base interactions energy: -429.736
where: short stacking energy: -163.289
Base-Backbone interact. energy: 0.131
local terms energy: -148.908721
where:
bonds (distance) C4'-P energy: -20.558
bonds (distance) P-C4' energy: -26.141
flat angles C4'-P-C4' energy: -29.556
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -48.698
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -590.566906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.566906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.673793 (E_RNA)
where:
Base-Base interactions energy: -432.013
where: short stacking energy: -161.900
Base-Backbone interact. energy: -0.003
local terms energy: -158.657605
where:
bonds (distance) C4'-P energy: -27.411
bonds (distance) P-C4' energy: -25.810
flat angles C4'-P-C4' energy: -33.899
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -51.602
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -554.513127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.513127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.751502 (E_RNA)
where:
Base-Base interactions energy: -410.159
where: short stacking energy: -151.698
Base-Backbone interact. energy: 1.771
local terms energy: -146.363224
where:
bonds (distance) C4'-P energy: -22.381
bonds (distance) P-C4' energy: -30.534
flat angles C4'-P-C4' energy: -32.567
flat angles P-C4'-P energy: -18.710
tors. eta vs tors. theta energy: -42.171
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -550.460989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.460989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.244827 (E_RNA)
where:
Base-Base interactions energy: -399.327
where: short stacking energy: -159.451
Base-Backbone interact. energy: -0.004
local terms energy: -152.642028
where:
bonds (distance) C4'-P energy: -23.366
bonds (distance) P-C4' energy: -32.767
flat angles C4'-P-C4' energy: -31.207
flat angles P-C4'-P energy: -20.267
tors. eta vs tors. theta energy: -45.035
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -481.028172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.028172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.604124 (E_RNA)
where:
Base-Base interactions energy: -360.933
where: short stacking energy: -131.543
Base-Backbone interact. energy: -0.344
local terms energy: -127.327193
where:
bonds (distance) C4'-P energy: -21.590
bonds (distance) P-C4' energy: -22.329
flat angles C4'-P-C4' energy: -28.223
flat angles P-C4'-P energy: -16.544
tors. eta vs tors. theta energy: -38.641
Dist. restrs. and SS energy: 7.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -444.353850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.353850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.375619 (E_RNA)
where:
Base-Base interactions energy: -317.727
where: short stacking energy: -117.502
Base-Backbone interact. energy: -0.806
local terms energy: -132.842122
where:
bonds (distance) C4'-P energy: -20.054
bonds (distance) P-C4' energy: -24.844
flat angles C4'-P-C4' energy: -32.072
flat angles P-C4'-P energy: -25.111
tors. eta vs tors. theta energy: -30.760
Dist. restrs. and SS energy: 7.022 (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: 4
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -349.077925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.077925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.550192 (E_RNA)
where:
Base-Base interactions energy: -263.905
where: short stacking energy: -97.357
Base-Backbone interact. energy: -1.088
local terms energy: -96.389895
where:
bonds (distance) C4'-P energy: -20.613
bonds (distance) P-C4' energy: -22.943
flat angles C4'-P-C4' energy: -17.915
flat angles P-C4'-P energy: -12.908
tors. eta vs tors. theta energy: -22.011
Dist. restrs. and SS energy: 11.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -609.137250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.137250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.539435 (E_RNA)
where:
Base-Base interactions energy: -442.529
where: short stacking energy: -163.727
Base-Backbone interact. energy: -0.001
local terms energy: -167.009796
where:
bonds (distance) C4'-P energy: -27.634
bonds (distance) P-C4' energy: -27.072
flat angles C4'-P-C4' energy: -34.879
flat angles P-C4'-P energy: -26.075
tors. eta vs tors. theta energy: -51.350
Dist. restrs. and SS energy: 0.402 (S_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: 82
Temperature: 0.950000
Total energy: -603.891156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.891156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.969276 (E_RNA)
where:
Base-Base interactions energy: -439.133
where: short stacking energy: -165.382
Base-Backbone interact. energy: -0.000
local terms energy: -165.007224
where:
bonds (distance) C4'-P energy: -23.363
bonds (distance) P-C4' energy: -31.157
flat angles C4'-P-C4' energy: -34.451
flat angles P-C4'-P energy: -26.497
tors. eta vs tors. theta energy: -49.540
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -594.494956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.494956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.744387 (E_RNA)
where:
Base-Base interactions energy: -436.923
where: short stacking energy: -164.490
Base-Backbone interact. energy: -0.256
local terms energy: -157.697150
where:
bonds (distance) C4'-P energy: -25.913
bonds (distance) P-C4' energy: -27.980
flat angles C4'-P-C4' energy: -30.057
flat angles P-C4'-P energy: -24.269
tors. eta vs tors. theta energy: -49.478
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -589.714197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.714197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.842907 (E_RNA)
where:
Base-Base interactions energy: -434.494
where: short stacking energy: -167.028
Base-Backbone interact. energy: -0.001
local terms energy: -155.347310
where:
bonds (distance) C4'-P energy: -20.280
bonds (distance) P-C4' energy: -28.435
flat angles C4'-P-C4' energy: -31.460
flat angles P-C4'-P energy: -24.261
tors. eta vs tors. theta energy: -50.911
Dist. restrs. and SS energy: 0.129 (S_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: 82
Temperature: 1.100000
Total energy: -591.971695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.971695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.140312 (E_RNA)
where:
Base-Base interactions energy: -441.783
where: short stacking energy: -168.714
Base-Backbone interact. energy: -0.122
local terms energy: -150.235323
where:
bonds (distance) C4'-P energy: -25.339
bonds (distance) P-C4' energy: -23.156
flat angles C4'-P-C4' energy: -28.291
flat angles P-C4'-P energy: -22.472
tors. eta vs tors. theta energy: -50.977
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -539.824620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.824620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.418611 (E_RNA)
where:
Base-Base interactions energy: -396.177
where: short stacking energy: -146.428
Base-Backbone interact. energy: 0.084
local terms energy: -144.325933
where:
bonds (distance) C4'-P energy: -25.257
bonds (distance) P-C4' energy: -32.285
flat angles C4'-P-C4' energy: -26.049
flat angles P-C4'-P energy: -22.405
tors. eta vs tors. theta energy: -38.329
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: 7, replica: 5
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -563.924506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.924506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.151732 (E_RNA)
where:
Base-Base interactions energy: -410.779
where: short stacking energy: -150.355
Base-Backbone interact. energy: -0.015
local terms energy: -153.594797
where:
bonds (distance) C4'-P energy: -24.414
bonds (distance) P-C4' energy: -29.915
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -45.340
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -495.052506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.052506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.284679 (E_RNA)
where:
Base-Base interactions energy: -365.935
where: short stacking energy: -140.853
Base-Backbone interact. energy: 1.811
local terms energy: -138.568145
where:
bonds (distance) C4'-P energy: -22.935
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -26.697
flat angles P-C4'-P energy: -18.800
tors. eta vs tors. theta energy: -44.066
Dist. restrs. and SS energy: 7.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -455.776850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.776850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.825836 (E_RNA)
where:
Base-Base interactions energy: -336.130
where: short stacking energy: -125.439
Base-Backbone interact. energy: -1.218
local terms energy: -124.477100
where:
bonds (distance) C4'-P energy: -24.739
bonds (distance) P-C4' energy: -20.628
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -16.097
tors. eta vs tors. theta energy: -33.841
Dist. restrs. and SS energy: 6.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -381.692830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.692830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.102051 (E_RNA)
where:
Base-Base interactions energy: -285.978
where: short stacking energy: -96.390
Base-Backbone interact. energy: -0.856
local terms energy: -106.318712
where:
bonds (distance) C4'-P energy: -21.987
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -22.432
flat angles P-C4'-P energy: -8.236
tors. eta vs tors. theta energy: -23.478
Dist. restrs. and SS energy: 10.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -611.040736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.040736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.424325 (E_RNA)
where:
Base-Base interactions energy: -448.746
where: short stacking energy: -173.708
Base-Backbone interact. energy: -0.003
local terms energy: -163.266585
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -28.928
flat angles C4'-P-C4' energy: -35.442
flat angles P-C4'-P energy: -21.987
tors. eta vs tors. theta energy: -51.413
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -605.552106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.552106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.656772 (E_RNA)
where:
Base-Base interactions energy: -444.514
where: short stacking energy: -173.751
Base-Backbone interact. energy: -0.001
local terms energy: -161.141810
where:
bonds (distance) C4'-P energy: -30.718
bonds (distance) P-C4' energy: -24.695
flat angles C4'-P-C4' energy: -32.207
flat angles P-C4'-P energy: -22.536
tors. eta vs tors. theta energy: -50.986
Dist. restrs. and SS energy: 0.105 (S_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: 83
Temperature: 1.000000
Total energy: -596.547961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.547961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.657894 (E_RNA)
where:
Base-Base interactions energy: -430.095
where: short stacking energy: -163.692
Base-Backbone interact. energy: -0.000
local terms energy: -168.451475
where:
bonds (distance) C4'-P energy: -28.436
bonds (distance) P-C4' energy: -31.040
flat angles C4'-P-C4' energy: -34.261
flat angles P-C4'-P energy: -24.944
tors. eta vs tors. theta energy: -49.771
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -595.190538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.190538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.604583 (E_RNA)
where:
Base-Base interactions energy: -439.265
where: short stacking energy: -168.699
Base-Backbone interact. energy: -0.001
local terms energy: -156.338797
where:
bonds (distance) C4'-P energy: -27.257
bonds (distance) P-C4' energy: -22.260
flat angles C4'-P-C4' energy: -33.116
flat angles P-C4'-P energy: -23.508
tors. eta vs tors. theta energy: -50.198
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: 5, replica: 6
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -577.423608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.423608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.703635 (E_RNA)
where:
Base-Base interactions energy: -436.141
where: short stacking energy: -166.341
Base-Backbone interact. energy: -0.004
local terms energy: -141.558092
where:
bonds (distance) C4'-P energy: -21.763
bonds (distance) P-C4' energy: -21.786
flat angles C4'-P-C4' energy: -28.430
flat angles P-C4'-P energy: -20.906
tors. eta vs tors. theta energy: -48.674
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -565.279039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.279039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.001247 (E_RNA)
where:
Base-Base interactions energy: -409.913
where: short stacking energy: -152.652
Base-Backbone interact. energy: -0.008
local terms energy: -157.104369
where:
bonds (distance) C4'-P energy: -30.602
bonds (distance) P-C4' energy: -26.204
flat angles C4'-P-C4' energy: -28.962
flat angles P-C4'-P energy: -25.703
tors. eta vs tors. theta energy: -45.634
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -524.426194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.426194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.199714 (E_RNA)
where:
Base-Base interactions energy: -397.128
where: short stacking energy: -139.110
Base-Backbone interact. energy: -0.238
local terms energy: -127.833940
where:
bonds (distance) C4'-P energy: -16.873
bonds (distance) P-C4' energy: -33.594
flat angles C4'-P-C4' energy: -24.401
flat angles P-C4'-P energy: -13.177
tors. eta vs tors. theta energy: -39.789
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -447.794024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.794024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.925425 (E_RNA)
where:
Base-Base interactions energy: -318.436
where: short stacking energy: -120.819
Base-Backbone interact. energy: -0.778
local terms energy: -140.711261
where:
bonds (distance) C4'-P energy: -22.895
bonds (distance) P-C4' energy: -34.635
flat angles C4'-P-C4' energy: -25.578
flat angles P-C4'-P energy: -22.303
tors. eta vs tors. theta energy: -35.300
Dist. restrs. and SS energy: 12.131 (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: 10
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -462.101982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.101982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.840501 (E_RNA)
where:
Base-Base interactions energy: -355.945
where: short stacking energy: -132.039
Base-Backbone interact. energy: -0.932
local terms energy: -109.411653
where:
bonds (distance) C4'-P energy: -11.473
bonds (distance) P-C4' energy: -17.006
flat angles C4'-P-C4' energy: -28.583
flat angles P-C4'-P energy: -18.276
tors. eta vs tors. theta energy: -34.074
Dist. restrs. and SS energy: 3.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -358.228293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.228293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.325045 (E_RNA)
where:
Base-Base interactions energy: -269.857
where: short stacking energy: -94.213
Base-Backbone interact. energy: -0.681
local terms energy: -102.787027
where:
bonds (distance) C4'-P energy: -20.855
bonds (distance) P-C4' energy: -23.133
flat angles C4'-P-C4' energy: -18.352
flat angles P-C4'-P energy: -20.496
tors. eta vs tors. theta energy: -19.951
Dist. restrs. and SS energy: 15.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -617.788214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.788214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.018276 (E_RNA)
where:
Base-Base interactions energy: -446.675
where: short stacking energy: -171.608
Base-Backbone interact. energy: -0.001
local terms energy: -171.561160
where:
bonds (distance) C4'-P energy: -28.405
bonds (distance) P-C4' energy: -30.157
flat angles C4'-P-C4' energy: -32.270
flat angles P-C4'-P energy: -29.739
tors. eta vs tors. theta energy: -50.991
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -605.966989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.966989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.514277 (E_RNA)
where:
Base-Base interactions energy: -446.257
where: short stacking energy: -169.715
Base-Backbone interact. energy: 0.399
local terms energy: -161.444248
where:
bonds (distance) C4'-P energy: -26.390
bonds (distance) P-C4' energy: -30.624
flat angles C4'-P-C4' energy: -27.624
flat angles P-C4'-P energy: -24.762
tors. eta vs tors. theta energy: -52.044
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -598.567577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.567577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.801220 (E_RNA)
where:
Base-Base interactions energy: -437.538
where: short stacking energy: -165.263
Base-Backbone interact. energy: -0.453
local terms energy: -160.809967
where:
bonds (distance) C4'-P energy: -26.592
bonds (distance) P-C4' energy: -25.157
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -24.816
tors. eta vs tors. theta energy: -51.687
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -590.793430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.793430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.029801 (E_RNA)
where:
Base-Base interactions energy: -438.578
where: short stacking energy: -168.599
Base-Backbone interact. energy: -0.171
local terms energy: -155.257909
where:
bonds (distance) C4'-P energy: -26.165
bonds (distance) P-C4' energy: -27.190
flat angles C4'-P-C4' energy: -32.022
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -47.387
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.977 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -561.709898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.709898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.849059 (E_RNA)
where:
Base-Base interactions energy: -418.766
where: short stacking energy: -157.340
Base-Backbone interact. energy: -0.122
local terms energy: -144.679030
where:
bonds (distance) C4'-P energy: -21.685
bonds (distance) P-C4' energy: -26.726
flat angles C4'-P-C4' energy: -30.257
flat angles P-C4'-P energy: -21.279
tors. eta vs tors. theta energy: -44.732
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -574.270910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.270910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.605960 (E_RNA)
where:
Base-Base interactions energy: -419.401
where: short stacking energy: -158.257
Base-Backbone interact. energy: -0.123
local terms energy: -155.683647
where:
bonds (distance) C4'-P energy: -22.525
bonds (distance) P-C4' energy: -32.564
flat angles C4'-P-C4' energy: -28.552
flat angles P-C4'-P energy: -24.955
tors. eta vs tors. theta energy: -47.087
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -523.450121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.450121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.696897 (E_RNA)
where:
Base-Base interactions energy: -389.356
where: short stacking energy: -146.031
Base-Backbone interact. energy: -0.903
local terms energy: -134.438608
where:
bonds (distance) C4'-P energy: -21.234
bonds (distance) P-C4' energy: -30.434
flat angles C4'-P-C4' energy: -27.780
flat angles P-C4'-P energy: -14.699
tors. eta vs tors. theta energy: -40.292
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -442.399613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.399613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.127749 (E_RNA)
where:
Base-Base interactions energy: -328.716
where: short stacking energy: -125.728
Base-Backbone interact. energy: -1.370
local terms energy: -119.041127
where:
bonds (distance) C4'-P energy: -22.060
bonds (distance) P-C4' energy: -24.155
flat angles C4'-P-C4' energy: -23.013
flat angles P-C4'-P energy: -20.264
tors. eta vs tors. theta energy: -29.549
Dist. restrs. and SS energy: 6.728 (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: 10
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -466.858515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.858515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.031395 (E_RNA)
where:
Base-Base interactions energy: -350.346
where: short stacking energy: -123.824
Base-Backbone interact. energy: -0.292
local terms energy: -119.542271
where:
bonds (distance) C4'-P energy: -18.149
bonds (distance) P-C4' energy: -29.377
flat angles C4'-P-C4' energy: -23.253
flat angles P-C4'-P energy: -12.134
tors. eta vs tors. theta energy: -36.630
Dist. restrs. and SS energy: 3.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -379.451463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.451463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.808168 (E_RNA)
where:
Base-Base interactions energy: -285.446
where: short stacking energy: -99.447
Base-Backbone interact. energy: 9.446
local terms energy: -110.808043
where:
bonds (distance) C4'-P energy: -18.726
bonds (distance) P-C4' energy: -25.138
flat angles C4'-P-C4' energy: -27.459
flat angles P-C4'-P energy: -15.056
tors. eta vs tors. theta energy: -24.430
Dist. restrs. and SS energy: 7.357 (S_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: 85
Temperature: 0.900000
Total energy: -619.991578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.991578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.114535 (E_RNA)
where:
Base-Base interactions energy: -458.528
where: short stacking energy: -174.820
Base-Backbone interact. energy: -0.000
local terms energy: -161.586512
where:
bonds (distance) C4'-P energy: -25.928
bonds (distance) P-C4' energy: -30.548
flat angles C4'-P-C4' energy: -33.908
flat angles P-C4'-P energy: -22.436
tors. eta vs tors. theta energy: -48.766
Dist. restrs. and SS energy: 0.123 (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: 1
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -614.752079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.752079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.925725 (E_RNA)
where:
Base-Base interactions energy: -445.131
where: short stacking energy: -171.136
Base-Backbone interact. energy: -0.122
local terms energy: -169.672742
where:
bonds (distance) C4'-P energy: -28.807
bonds (distance) P-C4' energy: -31.733
flat angles C4'-P-C4' energy: -33.085
flat angles P-C4'-P energy: -23.385
tors. eta vs tors. theta energy: -52.663
Dist. restrs. and SS energy: 0.174 (S_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: 85
Temperature: 1.000000
Total energy: -601.004521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.004521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.550953 (E_RNA)
where:
Base-Base interactions energy: -440.431
where: short stacking energy: -170.365
Base-Backbone interact. energy: -0.129
local terms energy: -160.991316
where:
bonds (distance) C4'-P energy: -23.288
bonds (distance) P-C4' energy: -28.074
flat angles C4'-P-C4' energy: -34.227
flat angles P-C4'-P energy: -24.317
tors. eta vs tors. theta energy: -51.086
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -589.987343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.987343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.301121 (E_RNA)
where:
Base-Base interactions energy: -438.689
where: short stacking energy: -169.853
Base-Backbone interact. energy: -0.001
local terms energy: -151.915132
where:
bonds (distance) C4'-P energy: -22.078
bonds (distance) P-C4' energy: -28.826
flat angles C4'-P-C4' energy: -28.687
flat angles P-C4'-P energy: -22.478
tors. eta vs tors. theta energy: -49.845
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -572.686929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.686929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.062291 (E_RNA)
where:
Base-Base interactions energy: -430.928
where: short stacking energy: -164.188
Base-Backbone interact. energy: -0.329
local terms energy: -141.805343
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -25.725
flat angles C4'-P-C4' energy: -27.267
flat angles P-C4'-P energy: -19.165
tors. eta vs tors. theta energy: -46.974
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: 6
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -572.932370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.932370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.100738 (E_RNA)
where:
Base-Base interactions energy: -425.827
where: short stacking energy: -153.988
Base-Backbone interact. energy: -0.005
local terms energy: -147.269372
where:
bonds (distance) C4'-P energy: -26.256
bonds (distance) P-C4' energy: -25.221
flat angles C4'-P-C4' energy: -23.452
flat angles P-C4'-P energy: -24.967
tors. eta vs tors. theta energy: -47.374
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -535.432515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.432515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.845732 (E_RNA)
where:
Base-Base interactions energy: -393.953
where: short stacking energy: -142.469
Base-Backbone interact. energy: -1.002
local terms energy: -140.890784
where:
bonds (distance) C4'-P energy: -23.121
bonds (distance) P-C4' energy: -27.835
flat angles C4'-P-C4' energy: -26.108
flat angles P-C4'-P energy: -23.050
tors. eta vs tors. theta energy: -40.777
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: 8, replica: 10
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -496.663206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.663206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.850083 (E_RNA)
where:
Base-Base interactions energy: -367.400
where: short stacking energy: -136.939
Base-Backbone interact. energy: 0.048
local terms energy: -132.498743
where:
bonds (distance) C4'-P energy: -21.060
bonds (distance) P-C4' energy: -26.603
flat angles C4'-P-C4' energy: -27.214
flat angles P-C4'-P energy: -18.113
tors. eta vs tors. theta energy: -39.508
Dist. restrs. and SS energy: 3.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -437.322185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.322185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.213723 (E_RNA)
where:
Base-Base interactions energy: -318.873
where: short stacking energy: -128.053
Base-Backbone interact. energy: -1.576
local terms energy: -129.764176
where:
bonds (distance) C4'-P energy: -23.962
bonds (distance) P-C4' energy: -22.676
flat angles C4'-P-C4' energy: -29.258
flat angles P-C4'-P energy: -18.007
tors. eta vs tors. theta energy: -35.861
Dist. restrs. and SS energy: 12.892 (S_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: 85
Temperature: 1.350000
Total energy: -371.224059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.224059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.810935 (E_RNA)
where:
Base-Base interactions energy: -285.344
where: short stacking energy: -103.060
Base-Backbone interact. energy: 2.339
local terms energy: -98.805393
where:
bonds (distance) C4'-P energy: -20.065
bonds (distance) P-C4' energy: -15.579
flat angles C4'-P-C4' energy: -26.532
flat angles P-C4'-P energy: -14.205
tors. eta vs tors. theta energy: -22.425
Dist. restrs. and SS energy: 10.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -614.014666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.014666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.154218 (E_RNA)
where:
Base-Base interactions energy: -441.982
where: short stacking energy: -172.890
Base-Backbone interact. energy: -0.003
local terms energy: -172.169086
where:
bonds (distance) C4'-P energy: -30.502
bonds (distance) P-C4' energy: -32.134
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -28.185
tors. eta vs tors. theta energy: -49.770
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -617.586808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.586808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.648160 (E_RNA)
where:
Base-Base interactions energy: -451.486
where: short stacking energy: -170.899
Base-Backbone interact. energy: -0.001
local terms energy: -166.161075
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -30.087
flat angles C4'-P-C4' energy: -36.112
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -50.782
Dist. restrs. and SS energy: 0.061 (S_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: 86
Temperature: 1.000000
Total energy: -601.362790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.362790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.555572 (E_RNA)
where:
Base-Base interactions energy: -443.676
where: short stacking energy: -165.522
Base-Backbone interact. energy: -0.007
local terms energy: -157.872923
where:
bonds (distance) C4'-P energy: -30.901
bonds (distance) P-C4' energy: -23.160
flat angles C4'-P-C4' energy: -32.612
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -50.318
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -586.496321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.496321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.690308 (E_RNA)
where:
Base-Base interactions energy: -436.648
where: short stacking energy: -163.970
Base-Backbone interact. energy: -0.003
local terms energy: -153.076797
where:
bonds (distance) C4'-P energy: -24.599
bonds (distance) P-C4' energy: -27.582
flat angles C4'-P-C4' energy: -30.195
flat angles P-C4'-P energy: -22.869
tors. eta vs tors. theta energy: -47.833
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.037 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -574.723828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.723828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.045140 (E_RNA)
where:
Base-Base interactions energy: -421.534
where: short stacking energy: -159.132
Base-Backbone interact. energy: -0.241
local terms energy: -153.270637
where:
bonds (distance) C4'-P energy: -23.605
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -31.021
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -47.478
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: 6, replica: 5
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -566.557369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.557369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.893829 (E_RNA)
where:
Base-Base interactions energy: -423.222
where: short stacking energy: -159.428
Base-Backbone interact. energy: -0.079
local terms energy: -144.424808
where:
bonds (distance) C4'-P energy: -20.761
bonds (distance) P-C4' energy: -27.661
flat angles C4'-P-C4' energy: -30.827
flat angles P-C4'-P energy: -17.949
tors. eta vs tors. theta energy: -47.225
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -522.164177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.164177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.192089 (E_RNA)
where:
Base-Base interactions energy: -395.517
where: short stacking energy: -147.231
Base-Backbone interact. energy: 0.591
local terms energy: -128.266063
where:
bonds (distance) C4'-P energy: -17.043
bonds (distance) P-C4' energy: -21.668
flat angles C4'-P-C4' energy: -29.416
flat angles P-C4'-P energy: -22.880
tors. eta vs tors. theta energy: -37.259
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: 10
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -506.166858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.166858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.681463 (E_RNA)
where:
Base-Base interactions energy: -378.516
where: short stacking energy: -144.328
Base-Backbone interact. energy: -0.480
local terms energy: -129.685030
where:
bonds (distance) C4'-P energy: -20.681
bonds (distance) P-C4' energy: -20.850
flat angles C4'-P-C4' energy: -28.438
flat angles P-C4'-P energy: -17.876
tors. eta vs tors. theta energy: -41.840
Dist. restrs. and SS energy: 2.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -446.640759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.640759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.992433 (E_RNA)
where:
Base-Base interactions energy: -328.271
where: short stacking energy: -122.394
Base-Backbone interact. energy: -1.370
local terms energy: -128.351971
where:
bonds (distance) C4'-P energy: -28.142
bonds (distance) P-C4' energy: -27.823
flat angles C4'-P-C4' energy: -18.472
flat angles P-C4'-P energy: -17.621
tors. eta vs tors. theta energy: -36.294
Dist. restrs. and SS energy: 11.352 (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: 4
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -371.728566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.728566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.424740 (E_RNA)
where:
Base-Base interactions energy: -276.766
where: short stacking energy: -97.091
Base-Backbone interact. energy: 1.848
local terms energy: -107.323416
where:
bonds (distance) C4'-P energy: -14.121
bonds (distance) P-C4' energy: -26.200
flat angles C4'-P-C4' energy: -27.143
flat angles P-C4'-P energy: -14.977
tors. eta vs tors. theta energy: -24.882
Dist. restrs. and SS energy: 9.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -620.764763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.764763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.027575 (E_RNA)
where:
Base-Base interactions energy: -450.005
where: short stacking energy: -170.286
Base-Backbone interact. energy: -0.001
local terms energy: -171.047687
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -31.942
flat angles C4'-P-C4' energy: -35.810
flat angles P-C4'-P energy: -25.486
tors. eta vs tors. theta energy: -51.570
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -605.245454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.245454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.519919 (E_RNA)
where:
Base-Base interactions energy: -440.130
where: short stacking energy: -166.080
Base-Backbone interact. energy: -0.000
local terms energy: -165.389131
where:
bonds (distance) C4'-P energy: -31.944
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -30.065
flat angles P-C4'-P energy: -28.190
tors. eta vs tors. theta energy: -46.071
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -606.066628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.066628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.376963 (E_RNA)
where:
Base-Base interactions energy: -434.029
where: short stacking energy: -165.263
Base-Backbone interact. energy: -0.001
local terms energy: -172.346895
where:
bonds (distance) C4'-P energy: -28.562
bonds (distance) P-C4' energy: -33.500
flat angles C4'-P-C4' energy: -32.166
flat angles P-C4'-P energy: -28.076
tors. eta vs tors. theta energy: -50.044
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -588.938870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.938870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.173133 (E_RNA)
where:
Base-Base interactions energy: -432.680
where: short stacking energy: -170.478
Base-Backbone interact. energy: -0.239
local terms energy: -156.254205
where:
bonds (distance) C4'-P energy: -24.977
bonds (distance) P-C4' energy: -25.108
flat angles C4'-P-C4' energy: -34.768
flat angles P-C4'-P energy: -23.325
tors. eta vs tors. theta energy: -48.077
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -580.239942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.239942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.444129 (E_RNA)
where:
Base-Base interactions energy: -432.796
where: short stacking energy: -167.232
Base-Backbone interact. energy: -0.044
local terms energy: -147.603653
where:
bonds (distance) C4'-P energy: -19.255
bonds (distance) P-C4' energy: -25.327
flat angles C4'-P-C4' energy: -32.081
flat angles P-C4'-P energy: -21.841
tors. eta vs tors. theta energy: -49.100
Dist. restrs. and SS energy: 0.204 (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: 5
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -563.749458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.749458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.084643 (E_RNA)
where:
Base-Base interactions energy: -411.656
where: short stacking energy: -150.822
Base-Backbone interact. energy: -0.102
local terms energy: -153.405290
where:
bonds (distance) C4'-P energy: -24.191
bonds (distance) P-C4' energy: -28.382
flat angles C4'-P-C4' energy: -28.660
flat angles P-C4'-P energy: -21.111
tors. eta vs tors. theta energy: -51.061
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -523.962811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.962811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.716851 (E_RNA)
where:
Base-Base interactions energy: -393.173
where: short stacking energy: -143.552
Base-Backbone interact. energy: 0.656
local terms energy: -132.200194
where:
bonds (distance) C4'-P energy: -22.980
bonds (distance) P-C4' energy: -16.586
flat angles C4'-P-C4' energy: -31.541
flat angles P-C4'-P energy: -20.277
tors. eta vs tors. theta energy: -40.816
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: 2
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -454.853548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.853548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.260149 (E_RNA)
where:
Base-Base interactions energy: -337.540
where: short stacking energy: -130.655
Base-Backbone interact. energy: 1.866
local terms energy: -129.940754
where:
bonds (distance) C4'-P energy: -22.005
bonds (distance) P-C4' energy: -21.024
flat angles C4'-P-C4' energy: -31.493
flat angles P-C4'-P energy: -16.525
tors. eta vs tors. theta energy: -38.893
Dist. restrs. and SS energy: 10.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -505.455253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.455253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.368107 (E_RNA)
where:
Base-Base interactions energy: -365.327
where: short stacking energy: -136.664
Base-Backbone interact. energy: -0.578
local terms energy: -141.463555
where:
bonds (distance) C4'-P energy: -25.442
bonds (distance) P-C4' energy: -28.287
flat angles C4'-P-C4' energy: -26.800
flat angles P-C4'-P energy: -20.112
tors. eta vs tors. theta energy: -40.822
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: 10, replica: 4
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -374.597063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.597063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.966531 (E_RNA)
where:
Base-Base interactions energy: -272.650
where: short stacking energy: -101.326
Base-Backbone interact. energy: 2.393
local terms energy: -116.709169
where:
bonds (distance) C4'-P energy: -22.634
bonds (distance) P-C4' energy: -22.727
flat angles C4'-P-C4' energy: -26.142
flat angles P-C4'-P energy: -18.930
tors. eta vs tors. theta energy: -26.276
Dist. restrs. and SS energy: 12.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -615.789021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.789021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.884787 (E_RNA)
where:
Base-Base interactions energy: -450.568
where: short stacking energy: -170.337
Base-Backbone interact. energy: -0.286
local terms energy: -167.337601
where:
bonds (distance) C4'-P energy: -28.578
bonds (distance) P-C4' energy: -30.217
flat angles C4'-P-C4' energy: -34.909
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -50.899
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -602.717523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.717523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.060427 (E_RNA)
where:
Base-Base interactions energy: -442.311
where: short stacking energy: -170.065
Base-Backbone interact. energy: -0.129
local terms energy: -160.619976
where:
bonds (distance) C4'-P energy: -28.969
bonds (distance) P-C4' energy: -31.532
flat angles C4'-P-C4' energy: -28.730
flat angles P-C4'-P energy: -23.034
tors. eta vs tors. theta energy: -48.355
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -604.948477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.948477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.145572 (E_RNA)
where:
Base-Base interactions energy: -441.655
where: short stacking energy: -168.144
Base-Backbone interact. energy: -0.000
local terms energy: -163.490239
where:
bonds (distance) C4'-P energy: -27.728
bonds (distance) P-C4' energy: -24.401
flat angles C4'-P-C4' energy: -34.297
flat angles P-C4'-P energy: -25.648
tors. eta vs tors. theta energy: -51.415
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -587.366938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.366938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.533544 (E_RNA)
where:
Base-Base interactions energy: -433.691
where: short stacking energy: -163.677
Base-Backbone interact. energy: -0.002
local terms energy: -153.839885
where:
bonds (distance) C4'-P energy: -24.161
bonds (distance) P-C4' energy: -27.883
flat angles C4'-P-C4' energy: -31.485
flat angles P-C4'-P energy: -22.330
tors. eta vs tors. theta energy: -47.981
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -566.655749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.655749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.000886 (E_RNA)
where:
Base-Base interactions energy: -416.970
where: short stacking energy: -155.767
Base-Backbone interact. energy: -0.172
local terms energy: -149.859197
where:
bonds (distance) C4'-P energy: -31.347
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -28.281
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -46.015
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: 6, replica: 6
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -567.855251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.855251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.113988 (E_RNA)
where:
Base-Base interactions energy: -422.151
where: short stacking energy: -161.433
Base-Backbone interact. energy: -0.007
local terms energy: -145.955808
where:
bonds (distance) C4'-P energy: -20.074
bonds (distance) P-C4' energy: -28.904
flat angles C4'-P-C4' energy: -27.535
flat angles P-C4'-P energy: -19.788
tors. eta vs tors. theta energy: -49.655
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -540.580513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.580513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.519228 (E_RNA)
where:
Base-Base interactions energy: -396.623
where: short stacking energy: -138.180
Base-Backbone interact. energy: -1.121
local terms energy: -143.775135
where:
bonds (distance) C4'-P energy: -29.217
bonds (distance) P-C4' energy: -27.344
flat angles C4'-P-C4' energy: -28.732
flat angles P-C4'-P energy: -18.479
tors. eta vs tors. theta energy: -40.003
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -468.379153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.379153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.569366 (E_RNA)
where:
Base-Base interactions energy: -351.594
where: short stacking energy: -129.875
Base-Backbone interact. energy: -1.032
local terms energy: -121.943387
where:
bonds (distance) C4'-P energy: -19.756
bonds (distance) P-C4' energy: -24.833
flat angles C4'-P-C4' energy: -22.549
flat angles P-C4'-P energy: -16.249
tors. eta vs tors. theta energy: -38.556
Dist. restrs. and SS energy: 6.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -381.471810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.471810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.529242 (E_RNA)
where:
Base-Base interactions energy: -285.439
where: short stacking energy: -97.511
Base-Backbone interact. energy: 2.469
local terms energy: -109.559753
where:
bonds (distance) C4'-P energy: -21.125
bonds (distance) P-C4' energy: -26.884
flat angles C4'-P-C4' energy: -24.272
flat angles P-C4'-P energy: -16.194
tors. eta vs tors. theta energy: -21.085
Dist. restrs. and SS energy: 11.057 (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: 10
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -504.574725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.574725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.596684 (E_RNA)
where:
Base-Base interactions energy: -376.248
where: short stacking energy: -134.106
Base-Backbone interact. energy: -0.668
local terms energy: -128.680642
where:
bonds (distance) C4'-P energy: -16.743
bonds (distance) P-C4' energy: -25.900
flat angles C4'-P-C4' energy: -30.798
flat angles P-C4'-P energy: -13.259
tors. eta vs tors. theta energy: -41.982
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -612.484146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.484146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.789781 (E_RNA)
where:
Base-Base interactions energy: -447.681
where: short stacking energy: -169.856
Base-Backbone interact. energy: -0.157
local terms energy: -164.952127
where:
bonds (distance) C4'-P energy: -26.004
bonds (distance) P-C4' energy: -32.506
flat angles C4'-P-C4' energy: -30.014
flat angles P-C4'-P energy: -26.078
tors. eta vs tors. theta energy: -50.351
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: 2, replica: 3
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -606.588082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.588082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.864020 (E_RNA)
where:
Base-Base interactions energy: -448.481
where: short stacking energy: -169.518
Base-Backbone interact. energy: -0.000
local terms energy: -158.382270
where:
bonds (distance) C4'-P energy: -24.678
bonds (distance) P-C4' energy: -25.075
flat angles C4'-P-C4' energy: -34.100
flat angles P-C4'-P energy: -21.994
tors. eta vs tors. theta energy: -52.536
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: 3, replica: 8
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -593.001727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.001727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.240915 (E_RNA)
where:
Base-Base interactions energy: -436.813
where: short stacking energy: -166.026
Base-Backbone interact. energy: -0.008
local terms energy: -156.419941
where:
bonds (distance) C4'-P energy: -24.828
bonds (distance) P-C4' energy: -29.321
flat angles C4'-P-C4' energy: -33.509
flat angles P-C4'-P energy: -21.756
tors. eta vs tors. theta energy: -47.007
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -597.144716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.144716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.259604 (E_RNA)
where:
Base-Base interactions energy: -436.792
where: short stacking energy: -164.413
Base-Backbone interact. energy: 0.234
local terms energy: -160.701061
where:
bonds (distance) C4'-P energy: -27.763
bonds (distance) P-C4' energy: -32.521
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -22.599
tors. eta vs tors. theta energy: -47.212
Dist. restrs. and SS energy: 0.115 (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: 5
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -569.326880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.326880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.835168 (E_RNA)
where:
Base-Base interactions energy: -416.466
where: short stacking energy: -159.988
Base-Backbone interact. energy: -0.309
local terms energy: -153.060050
where:
bonds (distance) C4'-P energy: -30.028
bonds (distance) P-C4' energy: -29.411
flat angles C4'-P-C4' energy: -26.626
flat angles P-C4'-P energy: -21.825
tors. eta vs tors. theta energy: -45.170
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -534.843768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.843768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.863083 (E_RNA)
where:
Base-Base interactions energy: -407.990
where: short stacking energy: -149.228
Base-Backbone interact. energy: 2.365
local terms energy: -130.237818
where:
bonds (distance) C4'-P energy: -26.964
bonds (distance) P-C4' energy: -15.275
flat angles C4'-P-C4' energy: -25.413
flat angles P-C4'-P energy: -20.384
tors. eta vs tors. theta energy: -42.202
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: 7, replica: 6
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -575.110834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.110834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.566320 (E_RNA)
where:
Base-Base interactions energy: -426.239
where: short stacking energy: -163.705
Base-Backbone interact. energy: -0.209
local terms energy: -149.118475
where:
bonds (distance) C4'-P energy: -23.913
bonds (distance) P-C4' energy: -20.773
flat angles C4'-P-C4' energy: -31.718
flat angles P-C4'-P energy: -23.477
tors. eta vs tors. theta energy: -49.238
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -467.329155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.329155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.665883 (E_RNA)
where:
Base-Base interactions energy: -345.431
where: short stacking energy: -137.267
Base-Backbone interact. energy: -1.094
local terms energy: -130.139982
where:
bonds (distance) C4'-P energy: -24.628
bonds (distance) P-C4' energy: -31.853
flat angles C4'-P-C4' energy: -25.872
flat angles P-C4'-P energy: -10.673
tors. eta vs tors. theta energy: -37.115
Dist. restrs. and SS energy: 9.337 (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: 4
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -411.286693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.286693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.227469 (E_RNA)
where:
Base-Base interactions energy: -293.180
where: short stacking energy: -105.213
Base-Backbone interact. energy: -0.039
local terms energy: -123.007647
where:
bonds (distance) C4'-P energy: -25.864
bonds (distance) P-C4' energy: -27.549
flat angles C4'-P-C4' energy: -24.859
flat angles P-C4'-P energy: -18.024
tors. eta vs tors. theta energy: -26.712
Dist. restrs. and SS energy: 4.941 (S_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: 89
Temperature: 1.350000
Total energy: -502.478269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.478269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.834268 (E_RNA)
where:
Base-Base interactions energy: -382.519
where: short stacking energy: -137.629
Base-Backbone interact. energy: -1.042
local terms energy: -119.512940
where:
bonds (distance) C4'-P energy: -14.821
bonds (distance) P-C4' energy: -27.361
flat angles C4'-P-C4' energy: -18.765
flat angles P-C4'-P energy: -16.847
tors. eta vs tors. theta energy: -41.718
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -615.260250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.260250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.545770 (E_RNA)
where:
Base-Base interactions energy: -448.578
where: short stacking energy: -171.911
Base-Backbone interact. energy: -0.001
local terms energy: -166.967306
where:
bonds (distance) C4'-P energy: -28.235
bonds (distance) P-C4' energy: -32.274
flat angles C4'-P-C4' energy: -31.856
flat angles P-C4'-P energy: -24.292
tors. eta vs tors. theta energy: -50.310
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -607.149035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.149035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.517809 (E_RNA)
where:
Base-Base interactions energy: -443.104
where: short stacking energy: -168.888
Base-Backbone interact. energy: -0.394
local terms energy: -165.133155
where:
bonds (distance) C4'-P energy: -27.775
bonds (distance) P-C4' energy: -27.236
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -29.264
tors. eta vs tors. theta energy: -47.820
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -600.530953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.530953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.688570 (E_RNA)
where:
Base-Base interactions energy: -443.312
where: short stacking energy: -171.116
Base-Backbone interact. energy: -0.043
local terms energy: -157.380241
where:
bonds (distance) C4'-P energy: -27.030
bonds (distance) P-C4' energy: -23.678
flat angles C4'-P-C4' energy: -35.592
flat angles P-C4'-P energy: -23.167
tors. eta vs tors. theta energy: -47.912
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -595.031546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.031546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.519842 (E_RNA)
where:
Base-Base interactions energy: -429.459
where: short stacking energy: -167.551
Base-Backbone interact. energy: -0.789
local terms energy: -165.271238
where:
bonds (distance) C4'-P energy: -30.060
bonds (distance) P-C4' energy: -25.883
flat angles C4'-P-C4' energy: -34.393
flat angles P-C4'-P energy: -24.473
tors. eta vs tors. theta energy: -50.462
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -573.426108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.426108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.739742 (E_RNA)
where:
Base-Base interactions energy: -425.963
where: short stacking energy: -162.578
Base-Backbone interact. energy: -0.381
local terms energy: -147.395565
where:
bonds (distance) C4'-P energy: -25.302
bonds (distance) P-C4' energy: -22.201
flat angles C4'-P-C4' energy: -31.327
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -44.526
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -546.622287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.622287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.401480 (E_RNA)
where:
Base-Base interactions energy: -411.301
where: short stacking energy: -148.570
Base-Backbone interact. energy: 1.353
local terms energy: -137.453593
where:
bonds (distance) C4'-P energy: -23.420
bonds (distance) P-C4' energy: -27.066
flat angles C4'-P-C4' energy: -26.342
flat angles P-C4'-P energy: -21.782
tors. eta vs tors. theta energy: -38.844
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -562.448381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.448381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.718819 (E_RNA)
where:
Base-Base interactions energy: -432.427
where: short stacking energy: -163.180
Base-Backbone interact. energy: -0.003
local terms energy: -130.289191
where:
bonds (distance) C4'-P energy: -24.769
bonds (distance) P-C4' energy: -18.846
flat angles C4'-P-C4' energy: -20.970
flat angles P-C4'-P energy: -20.220
tors. eta vs tors. theta energy: -45.484
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -462.750956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.750956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.127611 (E_RNA)
where:
Base-Base interactions energy: -350.055
where: short stacking energy: -127.815
Base-Backbone interact. energy: -0.996
local terms energy: -120.076841
where:
bonds (distance) C4'-P energy: -21.080
bonds (distance) P-C4' energy: -22.915
flat angles C4'-P-C4' energy: -21.812
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -33.519
Dist. restrs. and SS energy: 8.377 (S_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: 90
Temperature: 1.300000
Total energy: -489.613725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.613725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.981843 (E_RNA)
where:
Base-Base interactions energy: -377.173
where: short stacking energy: -139.987
Base-Backbone interact. energy: -0.429
local terms energy: -112.379890
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -17.657
flat angles C4'-P-C4' energy: -24.645
flat angles P-C4'-P energy: -8.700
tors. eta vs tors. theta energy: -36.720
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: 10, replica: 4
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -404.841023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.841023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.373108 (E_RNA)
where:
Base-Base interactions energy: -304.733
where: short stacking energy: -103.857
Base-Backbone interact. energy: 1.231
local terms energy: -106.871077
where:
bonds (distance) C4'-P energy: -19.705
bonds (distance) P-C4' energy: -28.143
flat angles C4'-P-C4' energy: -16.475
flat angles P-C4'-P energy: -15.050
tors. eta vs tors. theta energy: -27.496
Dist. restrs. and SS energy: 5.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -612.742500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.742500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.989773 (E_RNA)
where:
Base-Base interactions energy: -448.530
where: short stacking energy: -168.036
Base-Backbone interact. energy: -0.001
local terms energy: -165.190900
where:
bonds (distance) C4'-P energy: -26.708
bonds (distance) P-C4' energy: -25.624
flat angles C4'-P-C4' energy: -36.436
flat angles P-C4'-P energy: -27.133
tors. eta vs tors. theta energy: -49.291
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -604.052845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.052845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.177075 (E_RNA)
where:
Base-Base interactions energy: -439.912
where: short stacking energy: -169.252
Base-Backbone interact. energy: -0.157
local terms energy: -164.107461
where:
bonds (distance) C4'-P energy: -26.188
bonds (distance) P-C4' energy: -30.091
flat angles C4'-P-C4' energy: -32.255
flat angles P-C4'-P energy: -25.876
tors. eta vs tors. theta energy: -49.696
Dist. restrs. and SS energy: 0.124 (S_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: 91
Temperature: 1.000000
Total energy: -602.763359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.763359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.096814 (E_RNA)
where:
Base-Base interactions energy: -442.220
where: short stacking energy: -170.695
Base-Backbone interact. energy: -0.041
local terms energy: -160.835892
where:
bonds (distance) C4'-P energy: -25.993
bonds (distance) P-C4' energy: -25.436
flat angles C4'-P-C4' energy: -33.282
flat angles P-C4'-P energy: -27.181
tors. eta vs tors. theta energy: -48.944
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -584.466264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.466264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.511691 (E_RNA)
where:
Base-Base interactions energy: -437.995
where: short stacking energy: -167.777
Base-Backbone interact. energy: -0.001
local terms energy: -146.515610
where:
bonds (distance) C4'-P energy: -26.268
bonds (distance) P-C4' energy: -21.665
flat angles C4'-P-C4' energy: -27.358
flat angles P-C4'-P energy: -23.904
tors. eta vs tors. theta energy: -47.320
Dist. restrs. and SS energy: 0.045 (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: 91
Temperature: 1.100000
Total energy: -573.426454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.426454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.460299 (E_RNA)
where:
Base-Base interactions energy: -430.439
where: short stacking energy: -163.234
Base-Backbone interact. energy: -0.374
local terms energy: -142.647804
where:
bonds (distance) C4'-P energy: -21.743
bonds (distance) P-C4' energy: -24.124
flat angles C4'-P-C4' energy: -29.766
flat angles P-C4'-P energy: -23.004
tors. eta vs tors. theta energy: -44.011
Dist. restrs. and SS energy: 0.034 (S_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: 91
Temperature: 1.150000
Total energy: -571.824556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.824556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.012237 (E_RNA)
where:
Base-Base interactions energy: -425.148
where: short stacking energy: -165.482
Base-Backbone interact. energy: -0.042
local terms energy: -146.821742
where:
bonds (distance) C4'-P energy: -23.747
bonds (distance) P-C4' energy: -25.771
flat angles C4'-P-C4' energy: -29.380
flat angles P-C4'-P energy: -19.964
tors. eta vs tors. theta energy: -47.959
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -538.161791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.161791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.016021 (E_RNA)
where:
Base-Base interactions energy: -399.021
where: short stacking energy: -149.863
Base-Backbone interact. energy: 1.085
local terms energy: -142.080706
where:
bonds (distance) C4'-P energy: -22.423
bonds (distance) P-C4' energy: -25.377
flat angles C4'-P-C4' energy: -29.296
flat angles P-C4'-P energy: -26.079
tors. eta vs tors. theta energy: -38.906
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: 8, replica: 10
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -535.185891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.185891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.079119 (E_RNA)
where:
Base-Base interactions energy: -396.327
where: short stacking energy: -148.573
Base-Backbone interact. energy: -0.520
local terms energy: -139.609901
where:
bonds (distance) C4'-P energy: -22.096
bonds (distance) P-C4' energy: -25.599
flat angles C4'-P-C4' energy: -28.759
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -42.286
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -450.966408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.966408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.184574 (E_RNA)
where:
Base-Base interactions energy: -339.433
where: short stacking energy: -130.997
Base-Backbone interact. energy: -0.831
local terms energy: -120.920751
where:
bonds (distance) C4'-P energy: -21.221
bonds (distance) P-C4' energy: -24.546
flat angles C4'-P-C4' energy: -25.627
flat angles P-C4'-P energy: -10.902
tors. eta vs tors. theta energy: -38.625
Dist. restrs. and SS energy: 10.218 (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: 91
Temperature: 1.350000
Total energy: -411.428619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.428619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.995903 (E_RNA)
where:
Base-Base interactions energy: -315.081
where: short stacking energy: -119.445
Base-Backbone interact. energy: -1.101
local terms energy: -102.813420
where:
bonds (distance) C4'-P energy: -25.499
bonds (distance) P-C4' energy: -20.275
flat angles C4'-P-C4' energy: -22.605
flat angles P-C4'-P energy: -6.314
tors. eta vs tors. theta energy: -28.121
Dist. restrs. and SS energy: 7.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -607.479927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.479927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.611133 (E_RNA)
where:
Base-Base interactions energy: -433.466
where: short stacking energy: -168.475
Base-Backbone interact. energy: -0.486
local terms energy: -173.659433
where:
bonds (distance) C4'-P energy: -34.274
bonds (distance) P-C4' energy: -32.665
flat angles C4'-P-C4' energy: -30.871
flat angles P-C4'-P energy: -24.798
tors. eta vs tors. theta energy: -51.051
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -601.038281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.038281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.244063 (E_RNA)
where:
Base-Base interactions energy: -439.314
where: short stacking energy: -166.846
Base-Backbone interact. energy: -0.126
local terms energy: -161.804013
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -29.158
flat angles C4'-P-C4' energy: -33.964
flat angles P-C4'-P energy: -21.369
tors. eta vs tors. theta energy: -48.838
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: 3, replica: 9
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -590.361027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.361027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.408865 (E_RNA)
where:
Base-Base interactions energy: -436.731
where: short stacking energy: -169.250
Base-Backbone interact. energy: 0.046
local terms energy: -153.724216
where:
bonds (distance) C4'-P energy: -27.047
bonds (distance) P-C4' energy: -29.428
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -19.028
tors. eta vs tors. theta energy: -47.888
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -580.745031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.745031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.151639 (E_RNA)
where:
Base-Base interactions energy: -432.246
where: short stacking energy: -167.421
Base-Backbone interact. energy: -0.004
local terms energy: -148.901370
where:
bonds (distance) C4'-P energy: -28.508
bonds (distance) P-C4' energy: -22.065
flat angles C4'-P-C4' energy: -29.409
flat angles P-C4'-P energy: -19.768
tors. eta vs tors. theta energy: -49.151
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -578.127991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.127991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.767132 (E_RNA)
where:
Base-Base interactions energy: -416.580
where: short stacking energy: -162.893
Base-Backbone interact. energy: -0.002
local terms energy: -162.184669
where:
bonds (distance) C4'-P energy: -27.798
bonds (distance) P-C4' energy: -29.677
flat angles C4'-P-C4' energy: -32.647
flat angles P-C4'-P energy: -24.094
tors. eta vs tors. theta energy: -47.968
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: 6, replica: 5
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -555.236458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.236458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.352375 (E_RNA)
where:
Base-Base interactions energy: -422.195
where: short stacking energy: -159.577
Base-Backbone interact. energy: -0.283
local terms energy: -134.277099
where:
bonds (distance) C4'-P energy: -28.401
bonds (distance) P-C4' energy: -19.813
flat angles C4'-P-C4' energy: -26.675
flat angles P-C4'-P energy: -17.034
tors. eta vs tors. theta energy: -42.353
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -535.714696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.714696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.476774 (E_RNA)
where:
Base-Base interactions energy: -403.538
where: short stacking energy: -142.597
Base-Backbone interact. energy: -0.154
local terms energy: -133.523420
where:
bonds (distance) C4'-P energy: -20.273
bonds (distance) P-C4' energy: -28.617
flat angles C4'-P-C4' energy: -28.358
flat angles P-C4'-P energy: -15.042
tors. eta vs tors. theta energy: -41.233
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -525.989116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.989116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.000026 (E_RNA)
where:
Base-Base interactions energy: -385.140
where: short stacking energy: -141.313
Base-Backbone interact. energy: -1.627
local terms energy: -140.232813
where:
bonds (distance) C4'-P energy: -17.304
bonds (distance) P-C4' energy: -27.042
flat angles C4'-P-C4' energy: -34.442
flat angles P-C4'-P energy: -20.294
tors. eta vs tors. theta energy: -41.152
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -452.742915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.742915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.145538 (E_RNA)
where:
Base-Base interactions energy: -332.000
where: short stacking energy: -127.806
Base-Backbone interact. energy: -1.097
local terms energy: -127.049267
where:
bonds (distance) C4'-P energy: -26.781
bonds (distance) P-C4' energy: -22.139
flat angles C4'-P-C4' energy: -27.100
flat angles P-C4'-P energy: -17.254
tors. eta vs tors. theta energy: -33.776
Dist. restrs. and SS energy: 7.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -410.276497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.276497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.645092 (E_RNA)
where:
Base-Base interactions energy: -310.650
where: short stacking energy: -108.973
Base-Backbone interact. energy: -1.279
local terms energy: -102.022566
where:
bonds (distance) C4'-P energy: -21.108
bonds (distance) P-C4' energy: -22.562
flat angles C4'-P-C4' energy: -18.855
flat angles P-C4'-P energy: -15.356
tors. eta vs tors. theta energy: -24.141
Dist. restrs. and SS energy: 3.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -611.580342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.580342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.039004 (E_RNA)
where:
Base-Base interactions energy: -446.748
where: short stacking energy: -171.481
Base-Backbone interact. energy: -0.003
local terms energy: -165.288807
where:
bonds (distance) C4'-P energy: -30.710
bonds (distance) P-C4' energy: -25.281
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -26.432
tors. eta vs tors. theta energy: -51.194
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: 2, replica: 9
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -608.920958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.920958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.086255 (E_RNA)
where:
Base-Base interactions energy: -445.355
where: short stacking energy: -164.563
Base-Backbone interact. energy: -0.022
local terms energy: -163.709898
where:
bonds (distance) C4'-P energy: -25.357
bonds (distance) P-C4' energy: -30.092
flat angles C4'-P-C4' energy: -34.333
flat angles P-C4'-P energy: -24.339
tors. eta vs tors. theta energy: -49.589
Dist. restrs. and SS energy: 0.165 (S_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: 93
Temperature: 1.000000
Total energy: -598.060296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.060296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.172093 (E_RNA)
where:
Base-Base interactions energy: -442.564
where: short stacking energy: -165.440
Base-Backbone interact. energy: -0.001
local terms energy: -155.607612
where:
bonds (distance) C4'-P energy: -24.785
bonds (distance) P-C4' energy: -24.966
flat angles C4'-P-C4' energy: -32.921
flat angles P-C4'-P energy: -23.141
tors. eta vs tors. theta energy: -49.794
Dist. restrs. and SS energy: 0.112 (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: 6
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -586.315571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.315571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.594780 (E_RNA)
where:
Base-Base interactions energy: -434.341
where: short stacking energy: -163.331
Base-Backbone interact. energy: -0.307
local terms energy: -151.947694
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -25.976
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -21.348
tors. eta vs tors. theta energy: -48.512
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -582.272412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.272412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.503364 (E_RNA)
where:
Base-Base interactions energy: -433.592
where: short stacking energy: -164.121
Base-Backbone interact. energy: -0.122
local terms energy: -148.789484
where:
bonds (distance) C4'-P energy: -23.432
bonds (distance) P-C4' energy: -26.270
flat angles C4'-P-C4' energy: -30.547
flat angles P-C4'-P energy: -19.675
tors. eta vs tors. theta energy: -48.865
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: 6, replica: 10
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -538.630043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.630043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.697234 (E_RNA)
where:
Base-Base interactions energy: -396.658
where: short stacking energy: -151.576
Base-Backbone interact. energy: -0.075
local terms energy: -144.964860
where:
bonds (distance) C4'-P energy: -27.049
bonds (distance) P-C4' energy: -26.830
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -45.073
Dist. restrs. and SS energy: 3.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -556.923644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.923644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.306001 (E_RNA)
where:
Base-Base interactions energy: -421.512
where: short stacking energy: -152.891
Base-Backbone interact. energy: -0.782
local terms energy: -138.787038
where:
bonds (distance) C4'-P energy: -21.101
bonds (distance) P-C4' energy: -27.535
flat angles C4'-P-C4' energy: -26.586
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -43.136
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.775 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -523.133117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.133117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.822692 (E_RNA)
where:
Base-Base interactions energy: -378.878
where: short stacking energy: -138.308
Base-Backbone interact. energy: 2.308
local terms energy: -148.252819
where:
bonds (distance) C4'-P energy: -28.293
bonds (distance) P-C4' energy: -25.574
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -24.147
tors. eta vs tors. theta energy: -40.172
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: 9, replica: 2
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -462.471720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.471720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.571038 (E_RNA)
where:
Base-Base interactions energy: -347.657
where: short stacking energy: -119.498
Base-Backbone interact. energy: 0.248
local terms energy: -119.162209
where:
bonds (distance) C4'-P energy: -19.083
bonds (distance) P-C4' energy: -28.060
flat angles C4'-P-C4' energy: -20.810
flat angles P-C4'-P energy: -16.070
tors. eta vs tors. theta energy: -35.140
Dist. restrs. and SS energy: 4.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -427.116862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.116862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.085858 (E_RNA)
where:
Base-Base interactions energy: -311.464
where: short stacking energy: -115.771
Base-Backbone interact. energy: -0.087
local terms energy: -121.024057
where:
bonds (distance) C4'-P energy: -29.388
bonds (distance) P-C4' energy: -21.975
flat angles C4'-P-C4' energy: -23.114
flat angles P-C4'-P energy: -21.165
tors. eta vs tors. theta energy: -25.383
Dist. restrs. and SS energy: 3.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -615.196107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.196107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.446937 (E_RNA)
where:
Base-Base interactions energy: -444.189
where: short stacking energy: -172.428
Base-Backbone interact. energy: -0.000
local terms energy: -171.258139
where:
bonds (distance) C4'-P energy: -25.634
bonds (distance) P-C4' energy: -34.402
flat angles C4'-P-C4' energy: -35.277
flat angles P-C4'-P energy: -26.312
tors. eta vs tors. theta energy: -49.632
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -593.665546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.665546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.876185 (E_RNA)
where:
Base-Base interactions energy: -436.757
where: short stacking energy: -165.759
Base-Backbone interact. energy: -0.234
local terms energy: -156.884857
where:
bonds (distance) C4'-P energy: -22.838
bonds (distance) P-C4' energy: -32.186
flat angles C4'-P-C4' energy: -29.665
flat angles P-C4'-P energy: -24.540
tors. eta vs tors. theta energy: -47.656
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -602.860930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.860930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.099937 (E_RNA)
where:
Base-Base interactions energy: -439.534
where: short stacking energy: -168.682
Base-Backbone interact. energy: -0.394
local terms energy: -163.172178
where:
bonds (distance) C4'-P energy: -29.039
bonds (distance) P-C4' energy: -21.272
flat angles C4'-P-C4' energy: -34.807
flat angles P-C4'-P energy: -26.806
tors. eta vs tors. theta energy: -51.248
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -595.288976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.288976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.350465 (E_RNA)
where:
Base-Base interactions energy: -437.675
where: short stacking energy: -168.870
Base-Backbone interact. energy: -0.008
local terms energy: -157.666740
where:
bonds (distance) C4'-P energy: -24.903
bonds (distance) P-C4' energy: -29.112
flat angles C4'-P-C4' energy: -32.094
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -49.484
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -582.311466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.311466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.770839 (E_RNA)
where:
Base-Base interactions energy: -429.298
where: short stacking energy: -167.715
Base-Backbone interact. energy: -0.004
local terms energy: -153.469497
where:
bonds (distance) C4'-P energy: -25.971
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -28.331
flat angles P-C4'-P energy: -20.703
tors. eta vs tors. theta energy: -50.033
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: 10
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -540.603417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.603417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.279586 (E_RNA)
where:
Base-Base interactions energy: -407.257
where: short stacking energy: -149.454
Base-Backbone interact. energy: -0.071
local terms energy: -133.951345
where:
bonds (distance) C4'-P energy: -23.200
bonds (distance) P-C4' energy: -20.039
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -18.592
tors. eta vs tors. theta energy: -41.046
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -555.542980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.542980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.707856 (E_RNA)
where:
Base-Base interactions energy: -415.300
where: short stacking energy: -161.300
Base-Backbone interact. energy: -0.598
local terms energy: -139.821224
where:
bonds (distance) C4'-P energy: -23.996
bonds (distance) P-C4' energy: -19.680
flat angles C4'-P-C4' energy: -30.115
flat angles P-C4'-P energy: -20.455
tors. eta vs tors. theta energy: -45.575
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -517.685434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.685434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.385969 (E_RNA)
where:
Base-Base interactions energy: -392.537
where: short stacking energy: -139.979
Base-Backbone interact. energy: -1.184
local terms energy: -124.664847
where:
bonds (distance) C4'-P energy: -17.080
bonds (distance) P-C4' energy: -25.868
flat angles C4'-P-C4' energy: -24.138
flat angles P-C4'-P energy: -21.888
tors. eta vs tors. theta energy: -35.691
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -471.781010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.781010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.588151 (E_RNA)
where:
Base-Base interactions energy: -362.042
where: short stacking energy: -126.933
Base-Backbone interact. energy: 0.459
local terms energy: -113.004911
where:
bonds (distance) C4'-P energy: -24.907
bonds (distance) P-C4' energy: -9.077
flat angles C4'-P-C4' energy: -25.827
flat angles P-C4'-P energy: -18.293
tors. eta vs tors. theta energy: -34.900
Dist. restrs. and SS energy: 2.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -375.645299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.645299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.700074 (E_RNA)
where:
Base-Base interactions energy: -289.817
where: short stacking energy: -111.405
Base-Backbone interact. energy: -0.014
local terms energy: -100.868923
where:
bonds (distance) C4'-P energy: -13.752
bonds (distance) P-C4' energy: -23.793
flat angles C4'-P-C4' energy: -20.286
flat angles P-C4'-P energy: -17.561
tors. eta vs tors. theta energy: -25.477
Dist. restrs. and SS energy: 15.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -612.332519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.332519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.496496 (E_RNA)
where:
Base-Base interactions energy: -442.473
where: short stacking energy: -168.844
Base-Backbone interact. energy: -0.002
local terms energy: -170.021585
where:
bonds (distance) C4'-P energy: -30.831
bonds (distance) P-C4' energy: -31.161
flat angles C4'-P-C4' energy: -32.646
flat angles P-C4'-P energy: -25.858
tors. eta vs tors. theta energy: -49.526
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -607.508791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.508791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.536042 (E_RNA)
where:
Base-Base interactions energy: -454.442
where: short stacking energy: -173.011
Base-Backbone interact. energy: -0.043
local terms energy: -153.356602
where:
bonds (distance) C4'-P energy: -27.940
bonds (distance) P-C4' energy: -22.510
flat angles C4'-P-C4' energy: -31.172
flat angles P-C4'-P energy: -22.052
tors. eta vs tors. theta energy: -49.682
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -600.916928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.916928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.204354 (E_RNA)
where:
Base-Base interactions energy: -437.559
where: short stacking energy: -168.417
Base-Backbone interact. energy: -0.042
local terms energy: -163.603705
where:
bonds (distance) C4'-P energy: -26.107
bonds (distance) P-C4' energy: -31.507
flat angles C4'-P-C4' energy: -34.653
flat angles P-C4'-P energy: -22.385
tors. eta vs tors. theta energy: -48.951
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -598.250071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.250071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.263496 (E_RNA)
where:
Base-Base interactions energy: -441.547
where: short stacking energy: -170.716
Base-Backbone interact. energy: -0.001
local terms energy: -156.715819
where:
bonds (distance) C4'-P energy: -28.823
bonds (distance) P-C4' energy: -21.628
flat angles C4'-P-C4' energy: -33.418
flat angles P-C4'-P energy: -23.151
tors. eta vs tors. theta energy: -49.696
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -581.209474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.209474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.678203 (E_RNA)
where:
Base-Base interactions energy: -432.633
where: short stacking energy: -169.081
Base-Backbone interact. energy: -0.044
local terms energy: -149.000572
where:
bonds (distance) C4'-P energy: -21.464
bonds (distance) P-C4' energy: -20.117
flat angles C4'-P-C4' energy: -30.352
flat angles P-C4'-P energy: -25.932
tors. eta vs tors. theta energy: -51.136
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: 6, replica: 5
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -565.294834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.294834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.692161 (E_RNA)
where:
Base-Base interactions energy: -414.411
where: short stacking energy: -159.314
Base-Backbone interact. energy: -0.439
local terms energy: -150.842022
where:
bonds (distance) C4'-P energy: -24.145
bonds (distance) P-C4' energy: -28.265
flat angles C4'-P-C4' energy: -28.609
flat angles P-C4'-P energy: -23.474
tors. eta vs tors. theta energy: -46.349
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: 7, replica: 10
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -538.734442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.734442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.229696 (E_RNA)
where:
Base-Base interactions energy: -396.663
where: short stacking energy: -144.852
Base-Backbone interact. energy: -0.716
local terms energy: -143.671563
where:
bonds (distance) C4'-P energy: -27.742
bonds (distance) P-C4' energy: -29.118
flat angles C4'-P-C4' energy: -23.923
flat angles P-C4'-P energy: -19.044
tors. eta vs tors. theta energy: -43.844
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -520.479881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.479881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.319427 (E_RNA)
where:
Base-Base interactions energy: -401.923
where: short stacking energy: -150.571
Base-Backbone interact. energy: 2.683
local terms energy: -122.078916
where:
bonds (distance) C4'-P energy: -17.587
bonds (distance) P-C4' energy: -21.693
flat angles C4'-P-C4' energy: -25.124
flat angles P-C4'-P energy: -18.246
tors. eta vs tors. theta energy: -39.428
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -459.144534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.144534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.789277 (E_RNA)
where:
Base-Base interactions energy: -353.967
where: short stacking energy: -118.471
Base-Backbone interact. energy: -0.296
local terms energy: -105.525881
where:
bonds (distance) C4'-P energy: -17.069
bonds (distance) P-C4' energy: -22.152
flat angles C4'-P-C4' energy: -17.591
flat angles P-C4'-P energy: -11.596
tors. eta vs tors. theta energy: -37.117
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -401.552274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.552274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.978832 (E_RNA)
where:
Base-Base interactions energy: -307.812
where: short stacking energy: -110.445
Base-Backbone interact. energy: 0.458
local terms energy: -99.624737
where:
bonds (distance) C4'-P energy: -19.196
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -21.392
flat angles P-C4'-P energy: -7.806
tors. eta vs tors. theta energy: -24.197
Dist. restrs. and SS energy: 5.427 (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: 1
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -610.456382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.456382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.597283 (E_RNA)
where:
Base-Base interactions energy: -447.552
where: short stacking energy: -170.610
Base-Backbone interact. energy: -0.280
local terms energy: -162.765496
where:
bonds (distance) C4'-P energy: -25.963
bonds (distance) P-C4' energy: -30.534
flat angles C4'-P-C4' energy: -28.733
flat angles P-C4'-P energy: -26.333
tors. eta vs tors. theta energy: -51.203
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -603.290187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.290187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.481532 (E_RNA)
where:
Base-Base interactions energy: -441.870
where: short stacking energy: -171.063
Base-Backbone interact. energy: -0.001
local terms energy: -161.610431
where:
bonds (distance) C4'-P energy: -22.230
bonds (distance) P-C4' energy: -26.171
flat angles C4'-P-C4' energy: -36.982
flat angles P-C4'-P energy: -26.131
tors. eta vs tors. theta energy: -50.097
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -594.071815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.071815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.342685 (E_RNA)
where:
Base-Base interactions energy: -439.772
where: short stacking energy: -166.564
Base-Backbone interact. energy: -0.005
local terms energy: -155.081045
where:
bonds (distance) C4'-P energy: -21.517
bonds (distance) P-C4' energy: -25.294
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -25.756
tors. eta vs tors. theta energy: -49.961
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -583.893084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.893084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.256786 (E_RNA)
where:
Base-Base interactions energy: -433.150
where: short stacking energy: -160.605
Base-Backbone interact. energy: -0.002
local terms energy: -151.105220
where:
bonds (distance) C4'-P energy: -21.484
bonds (distance) P-C4' energy: -26.885
flat angles C4'-P-C4' energy: -28.381
flat angles P-C4'-P energy: -25.849
tors. eta vs tors. theta energy: -48.507
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -578.275079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.275079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.455201 (E_RNA)
where:
Base-Base interactions energy: -420.384
where: short stacking energy: -158.700
Base-Backbone interact. energy: -0.674
local terms energy: -157.397171
where:
bonds (distance) C4'-P energy: -30.012
bonds (distance) P-C4' energy: -25.707
flat angles C4'-P-C4' energy: -30.500
flat angles P-C4'-P energy: -24.862
tors. eta vs tors. theta energy: -46.317
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -580.545947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.545947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.623862 (E_RNA)
where:
Base-Base interactions energy: -427.922
where: short stacking energy: -160.550
Base-Backbone interact. energy: -0.032
local terms energy: -152.669899
where:
bonds (distance) C4'-P energy: -25.360
bonds (distance) P-C4' energy: -26.875
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -19.325
tors. eta vs tors. theta energy: -51.462
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -535.592152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.592152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.751797 (E_RNA)
where:
Base-Base interactions energy: -396.754
where: short stacking energy: -146.049
Base-Backbone interact. energy: 0.742
local terms energy: -140.738832
where:
bonds (distance) C4'-P energy: -27.571
bonds (distance) P-C4' energy: -18.983
flat angles C4'-P-C4' energy: -28.878
flat angles P-C4'-P energy: -24.645
tors. eta vs tors. theta energy: -40.660
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: 10
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -531.235525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.235525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.380299 (E_RNA)
where:
Base-Base interactions energy: -407.171
where: short stacking energy: -147.647
Base-Backbone interact. energy: -0.288
local terms energy: -123.921128
where:
bonds (distance) C4'-P energy: -13.143
bonds (distance) P-C4' energy: -18.097
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -17.677
tors. eta vs tors. theta energy: -43.979
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -458.711705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.711705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.852609 (E_RNA)
where:
Base-Base interactions energy: -343.441
where: short stacking energy: -121.414
Base-Backbone interact. energy: -0.409
local terms energy: -121.002954
where:
bonds (distance) C4'-P energy: -20.617
bonds (distance) P-C4' energy: -30.207
flat angles C4'-P-C4' energy: -18.287
flat angles P-C4'-P energy: -17.827
tors. eta vs tors. theta energy: -34.064
Dist. restrs. and SS energy: 6.141 (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: 4
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -388.881842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.881842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.571255 (E_RNA)
where:
Base-Base interactions energy: -283.302
where: short stacking energy: -101.039
Base-Backbone interact. energy: -2.327
local terms energy: -109.942151
where:
bonds (distance) C4'-P energy: -21.179
bonds (distance) P-C4' energy: -22.930
flat angles C4'-P-C4' energy: -27.526
flat angles P-C4'-P energy: -10.463
tors. eta vs tors. theta energy: -27.844
Dist. restrs. and SS energy: 6.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -616.006093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.006093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.282174 (E_RNA)
where:
Base-Base interactions energy: -448.073
where: short stacking energy: -170.996
Base-Backbone interact. energy: -0.001
local terms energy: -168.207992
where:
bonds (distance) C4'-P energy: -28.020
bonds (distance) P-C4' energy: -30.191
flat angles C4'-P-C4' energy: -32.516
flat angles P-C4'-P energy: -25.850
tors. eta vs tors. theta energy: -51.631
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: 97
Temperature: 0.950000
Total energy: -609.372057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.372057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.551024 (E_RNA)
where:
Base-Base interactions energy: -446.092
where: short stacking energy: -169.651
Base-Backbone interact. energy: -0.005
local terms energy: -163.647010
where:
bonds (distance) C4'-P energy: -27.337
bonds (distance) P-C4' energy: -33.242
flat angles C4'-P-C4' energy: -29.310
flat angles P-C4'-P energy: -22.725
tors. eta vs tors. theta energy: -51.033
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -597.515076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.515076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.837918 (E_RNA)
where:
Base-Base interactions energy: -445.922
where: short stacking energy: -166.202
Base-Backbone interact. energy: -0.005
local terms energy: -151.910673
where:
bonds (distance) C4'-P energy: -24.719
bonds (distance) P-C4' energy: -27.786
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -20.319
tors. eta vs tors. theta energy: -48.926
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -591.115641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.115641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.438340 (E_RNA)
where:
Base-Base interactions energy: -430.977
where: short stacking energy: -164.724
Base-Backbone interact. energy: -0.047
local terms energy: -160.414852
where:
bonds (distance) C4'-P energy: -24.947
bonds (distance) P-C4' energy: -27.609
flat angles C4'-P-C4' energy: -33.184
flat angles P-C4'-P energy: -24.527
tors. eta vs tors. theta energy: -50.148
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -570.621114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.621114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.809232 (E_RNA)
where:
Base-Base interactions energy: -427.229
where: short stacking energy: -157.368
Base-Backbone interact. energy: -0.300
local terms energy: -143.280108
where:
bonds (distance) C4'-P energy: -25.603
bonds (distance) P-C4' energy: -25.076
flat angles C4'-P-C4' energy: -25.859
flat angles P-C4'-P energy: -22.922
tors. eta vs tors. theta energy: -43.819
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -531.844877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.844877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.798773 (E_RNA)
where:
Base-Base interactions energy: -384.623
where: short stacking energy: -140.291
Base-Backbone interact. energy: 1.982
local terms energy: -152.157364
where:
bonds (distance) C4'-P energy: -25.684
bonds (distance) P-C4' energy: -32.563
flat angles C4'-P-C4' energy: -33.221
flat angles P-C4'-P energy: -19.283
tors. eta vs tors. theta energy: -41.406
Dist. restrs. and SS energy: 2.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -576.171886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.171886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.443018 (E_RNA)
where:
Base-Base interactions energy: -421.095
where: short stacking energy: -160.215
Base-Backbone interact. energy: -0.252
local terms energy: -155.096222
where:
bonds (distance) C4'-P energy: -22.500
bonds (distance) P-C4' energy: -27.284
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -25.669
tors. eta vs tors. theta energy: -49.093
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -542.384532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.384532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.844812 (E_RNA)
where:
Base-Base interactions energy: -409.668
where: short stacking energy: -150.534
Base-Backbone interact. energy: 0.867
local terms energy: -134.060971
where:
bonds (distance) C4'-P energy: -17.374
bonds (distance) P-C4' energy: -29.356
flat angles C4'-P-C4' energy: -26.233
flat angles P-C4'-P energy: -22.549
tors. eta vs tors. theta energy: -38.548
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -471.271047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.271047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.904883 (E_RNA)
where:
Base-Base interactions energy: -349.299
where: short stacking energy: -130.155
Base-Backbone interact. energy: -1.041
local terms energy: -125.565254
where:
bonds (distance) C4'-P energy: -21.030
bonds (distance) P-C4' energy: -25.501
flat angles C4'-P-C4' energy: -22.804
flat angles P-C4'-P energy: -16.714
tors. eta vs tors. theta energy: -39.516
Dist. restrs. and SS energy: 4.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -424.174393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.174393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.770000 (E_RNA)
where:
Base-Base interactions energy: -295.177
where: short stacking energy: -111.477
Base-Backbone interact. energy: 1.717
local terms energy: -139.309770
where:
bonds (distance) C4'-P energy: -18.954
bonds (distance) P-C4' energy: -29.995
flat angles C4'-P-C4' energy: -29.699
flat angles P-C4'-P energy: -23.781
tors. eta vs tors. theta energy: -36.881
Dist. restrs. and SS energy: 8.596 (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: 3
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -602.678025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.678025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.815865 (E_RNA)
where:
Base-Base interactions energy: -445.405
where: short stacking energy: -169.948
Base-Backbone interact. energy: -0.001
local terms energy: -158.103496
where:
bonds (distance) C4'-P energy: -28.508
bonds (distance) P-C4' energy: -27.694
flat angles C4'-P-C4' energy: -26.894
flat angles P-C4'-P energy: -25.980
tors. eta vs tors. theta energy: -49.028
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -600.617454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.617454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.746286 (E_RNA)
where:
Base-Base interactions energy: -446.116
where: short stacking energy: -171.303
Base-Backbone interact. energy: -0.001
local terms energy: -154.629308
where:
bonds (distance) C4'-P energy: -22.381
bonds (distance) P-C4' energy: -25.466
flat angles C4'-P-C4' energy: -33.220
flat angles P-C4'-P energy: -23.991
tors. eta vs tors. theta energy: -49.571
Dist. restrs. and SS energy: 0.129 (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: 6
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -600.788088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.788088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.307671 (E_RNA)
where:
Base-Base interactions energy: -443.908
where: short stacking energy: -169.649
Base-Backbone interact. energy: -0.003
local terms energy: -157.424008
where:
bonds (distance) C4'-P energy: -22.495
bonds (distance) P-C4' energy: -30.246
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -24.759
tors. eta vs tors. theta energy: -49.660
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -592.069417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.069417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.311500 (E_RNA)
where:
Base-Base interactions energy: -439.490
where: short stacking energy: -166.807
Base-Backbone interact. energy: -0.122
local terms energy: -153.594849
where:
bonds (distance) C4'-P energy: -30.954
bonds (distance) P-C4' energy: -22.111
flat angles C4'-P-C4' energy: -29.391
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -48.915
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -569.323880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.323880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.457502 (E_RNA)
where:
Base-Base interactions energy: -435.063
where: short stacking energy: -162.608
Base-Backbone interact. energy: -0.283
local terms energy: -134.519443
where:
bonds (distance) C4'-P energy: -23.501
bonds (distance) P-C4' energy: -15.126
flat angles C4'-P-C4' energy: -29.002
flat angles P-C4'-P energy: -20.090
tors. eta vs tors. theta energy: -46.800
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -527.757697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.757697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.267563 (E_RNA)
where:
Base-Base interactions energy: -392.108
where: short stacking energy: -138.247
Base-Backbone interact. energy: -1.071
local terms energy: -135.089097
where:
bonds (distance) C4'-P energy: -25.742
bonds (distance) P-C4' energy: -20.240
flat angles C4'-P-C4' energy: -26.775
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -39.035
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: 7, replica: 8
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -579.687505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.687505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.901422 (E_RNA)
where:
Base-Base interactions energy: -430.023
where: short stacking energy: -163.859
Base-Backbone interact. energy: -0.001
local terms energy: -149.877393
where:
bonds (distance) C4'-P energy: -26.758
bonds (distance) P-C4' energy: -24.598
flat angles C4'-P-C4' energy: -28.156
flat angles P-C4'-P energy: -22.431
tors. eta vs tors. theta energy: -47.934
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -543.091499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.091499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.432938 (E_RNA)
where:
Base-Base interactions energy: -407.537
where: short stacking energy: -149.002
Base-Backbone interact. energy: -0.328
local terms energy: -135.567870
where:
bonds (distance) C4'-P energy: -22.864
bonds (distance) P-C4' energy: -25.543
flat angles C4'-P-C4' energy: -31.107
flat angles P-C4'-P energy: -12.546
tors. eta vs tors. theta energy: -43.508
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -459.113149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.113149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.758315 (E_RNA)
where:
Base-Base interactions energy: -343.725
where: short stacking energy: -122.395
Base-Backbone interact. energy: 0.176
local terms energy: -118.208792
where:
bonds (distance) C4'-P energy: -23.722
bonds (distance) P-C4' energy: -21.622
flat angles C4'-P-C4' energy: -21.907
flat angles P-C4'-P energy: -19.073
tors. eta vs tors. theta energy: -31.885
Dist. restrs. and SS energy: 2.645 (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: 2
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -461.290769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.290769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.321639 (E_RNA)
where:
Base-Base interactions energy: -354.049
where: short stacking energy: -130.524
Base-Backbone interact. energy: -0.881
local terms energy: -114.391737
where:
bonds (distance) C4'-P energy: -17.241
bonds (distance) P-C4' energy: -25.138
flat angles C4'-P-C4' energy: -22.282
flat angles P-C4'-P energy: -14.565
tors. eta vs tors. theta energy: -35.165
Dist. restrs. and SS energy: 8.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -601.927157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.927157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.178785 (E_RNA)
where:
Base-Base interactions energy: -437.577
where: short stacking energy: -166.211
Base-Backbone interact. energy: -0.001
local terms energy: -164.601421
where:
bonds (distance) C4'-P energy: -30.701
bonds (distance) P-C4' energy: -31.421
flat angles C4'-P-C4' energy: -31.145
flat angles P-C4'-P energy: -24.387
tors. eta vs tors. theta energy: -46.947
Dist. restrs. and SS energy: 0.252 (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: 6
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -614.695431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.695431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.982709 (E_RNA)
where:
Base-Base interactions energy: -446.868
where: short stacking energy: -174.036
Base-Backbone interact. energy: -0.148
local terms energy: -167.966680
where:
bonds (distance) C4'-P energy: -29.721
bonds (distance) P-C4' energy: -28.952
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -28.072
tors. eta vs tors. theta energy: -49.265
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -601.915235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.915235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.418632 (E_RNA)
where:
Base-Base interactions energy: -436.267
where: short stacking energy: -165.480
Base-Backbone interact. energy: -0.156
local terms energy: -166.497643
where:
bonds (distance) C4'-P energy: -28.399
bonds (distance) P-C4' energy: -31.679
flat angles C4'-P-C4' energy: -29.049
flat angles P-C4'-P energy: -25.286
tors. eta vs tors. theta energy: -52.084
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -575.449818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.449818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.930210 (E_RNA)
where:
Base-Base interactions energy: -431.963
where: short stacking energy: -160.828
Base-Backbone interact. energy: -0.092
local terms energy: -143.875503
where:
bonds (distance) C4'-P energy: -24.979
bonds (distance) P-C4' energy: -22.618
flat angles C4'-P-C4' energy: -26.724
flat angles P-C4'-P energy: -23.286
tors. eta vs tors. theta energy: -46.268
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: 9
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -567.056635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.056635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.403418 (E_RNA)
where:
Base-Base interactions energy: -424.447
where: short stacking energy: -161.622
Base-Backbone interact. energy: 0.075
local terms energy: -146.248167
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -17.553
flat angles C4'-P-C4' energy: -30.708
flat angles P-C4'-P energy: -23.631
tors. eta vs tors. theta energy: -48.510
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.217 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -581.079387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.079387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.720343 (E_RNA)
where:
Base-Base interactions energy: -428.754
where: short stacking energy: -166.007
Base-Backbone interact. energy: -0.057
local terms energy: -152.909413
where:
bonds (distance) C4'-P energy: -24.414
bonds (distance) P-C4' energy: -20.669
flat angles C4'-P-C4' energy: -30.052
flat angles P-C4'-P energy: -28.737
tors. eta vs tors. theta energy: -49.038
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -511.017725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.017725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.438759 (E_RNA)
where:
Base-Base interactions energy: -377.808
where: short stacking energy: -127.751
Base-Backbone interact. energy: -0.915
local terms energy: -132.715737
where:
bonds (distance) C4'-P energy: -24.977
bonds (distance) P-C4' energy: -23.016
flat angles C4'-P-C4' energy: -28.358
flat angles P-C4'-P energy: -16.648
tors. eta vs tors. theta energy: -39.716
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: 8, replica: 10
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -524.381079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.381079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.741272 (E_RNA)
where:
Base-Base interactions energy: -392.928
where: short stacking energy: -145.513
Base-Backbone interact. energy: -0.994
local terms energy: -131.819513
where:
bonds (distance) C4'-P energy: -21.361
bonds (distance) P-C4' energy: -20.714
flat angles C4'-P-C4' energy: -25.402
flat angles P-C4'-P energy: -18.192
tors. eta vs tors. theta energy: -46.150
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -481.465505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.465505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.964953 (E_RNA)
where:
Base-Base interactions energy: -360.444
where: short stacking energy: -126.055
Base-Backbone interact. energy: 0.154
local terms energy: -123.675368
where:
bonds (distance) C4'-P energy: -16.784
bonds (distance) P-C4' energy: -28.958
flat angles C4'-P-C4' energy: -23.726
flat angles P-C4'-P energy: -17.317
tors. eta vs tors. theta energy: -36.889
Dist. restrs. and SS energy: 2.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -479.005988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.005988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.189591 (E_RNA)
where:
Base-Base interactions energy: -357.042
where: short stacking energy: -127.885
Base-Backbone interact. energy: 0.879
local terms energy: -127.026948
where:
bonds (distance) C4'-P energy: -22.850
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -19.020
flat angles P-C4'-P energy: -19.824
tors. eta vs tors. theta energy: -38.588
Dist. restrs. and SS energy: 4.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -606.769757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.769757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.542623 (E_RNA)
where:
Base-Base interactions energy: -437.363
where: short stacking energy: -173.214
Base-Backbone interact. energy: -0.001
local terms energy: -170.584425
where:
bonds (distance) C4'-P energy: -31.471
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -32.042
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -51.115
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -611.058776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.058776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.171411 (E_RNA)
where:
Base-Base interactions energy: -449.887
where: short stacking energy: -168.671
Base-Backbone interact. energy: -0.001
local terms energy: -161.362345
where:
bonds (distance) C4'-P energy: -28.594
bonds (distance) P-C4' energy: -28.891
flat angles C4'-P-C4' energy: -27.405
flat angles P-C4'-P energy: -25.262
tors. eta vs tors. theta energy: -51.211
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -591.155662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.155662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.392566 (E_RNA)
where:
Base-Base interactions energy: -433.012
where: short stacking energy: -165.558
Base-Backbone interact. energy: -0.001
local terms energy: -158.379927
where:
bonds (distance) C4'-P energy: -28.394
bonds (distance) P-C4' energy: -29.024
flat angles C4'-P-C4' energy: -30.583
flat angles P-C4'-P energy: -22.853
tors. eta vs tors. theta energy: -47.527
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -585.823668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.823668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.897658 (E_RNA)
where:
Base-Base interactions energy: -438.625
where: short stacking energy: -166.552
Base-Backbone interact. energy: -0.841
local terms energy: -146.431492
where:
bonds (distance) C4'-P energy: -22.839
bonds (distance) P-C4' energy: -18.588
flat angles C4'-P-C4' energy: -34.272
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -46.374
Dist. restrs. and SS energy: 0.074 (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: 8
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -579.308782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.308782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.680601 (E_RNA)
where:
Base-Base interactions energy: -433.978
where: short stacking energy: -163.070
Base-Backbone interact. energy: -0.032
local terms energy: -145.670232
where:
bonds (distance) C4'-P energy: -22.676
bonds (distance) P-C4' energy: -25.112
flat angles C4'-P-C4' energy: -26.026
flat angles P-C4'-P energy: -22.742
tors. eta vs tors. theta energy: -49.114
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -574.034982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.034982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.536535 (E_RNA)
where:
Base-Base interactions energy: -420.287
where: short stacking energy: -164.358
Base-Backbone interact. energy: -0.630
local terms energy: -154.195609
where:
bonds (distance) C4'-P energy: -22.632
bonds (distance) P-C4' energy: -29.266
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -20.937
tors. eta vs tors. theta energy: -48.808
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -545.467334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.467334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.551497 (E_RNA)
where:
Base-Base interactions energy: -403.435
where: short stacking energy: -146.859
Base-Backbone interact. energy: -0.326
local terms energy: -144.141696
where:
bonds (distance) C4'-P energy: -21.437
bonds (distance) P-C4' energy: -29.657
flat angles C4'-P-C4' energy: -29.323
flat angles P-C4'-P energy: -21.113
tors. eta vs tors. theta energy: -42.612
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -515.284388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.284388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.938725 (E_RNA)
where:
Base-Base interactions energy: -386.573
where: short stacking energy: -135.328
Base-Backbone interact. energy: -0.460
local terms energy: -128.906075
where:
bonds (distance) C4'-P energy: -24.086
bonds (distance) P-C4' energy: -20.101
flat angles C4'-P-C4' energy: -27.189
flat angles P-C4'-P energy: -18.082
tors. eta vs tors. theta energy: -39.448
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -497.507774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.507774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.005012 (E_RNA)
where:
Base-Base interactions energy: -367.252
where: short stacking energy: -142.730
Base-Backbone interact. energy: -0.239
local terms energy: -134.513696
where:
bonds (distance) C4'-P energy: -25.241
bonds (distance) P-C4' energy: -29.511
flat angles C4'-P-C4' energy: -22.294
flat angles P-C4'-P energy: -14.582
tors. eta vs tors. theta energy: -42.885
Dist. restrs. and SS energy: 4.497 (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: 4
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -501.055419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.055419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.601360 (E_RNA)
where:
Base-Base interactions energy: -381.179
where: short stacking energy: -140.541
Base-Backbone interact. energy: -0.667
local terms energy: -119.755223
where:
bonds (distance) C4'-P energy: -23.526
bonds (distance) P-C4' energy: -18.847
flat angles C4'-P-C4' energy: -27.394
flat angles P-C4'-P energy: -14.812
tors. eta vs tors. theta energy: -35.176
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -621.436654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.436654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.577663 (E_RNA)
where:
Base-Base interactions energy: -452.077
where: short stacking energy: -173.582
Base-Backbone interact. energy: -0.001
local terms energy: -171.516903
where:
bonds (distance) C4'-P energy: -30.035
bonds (distance) P-C4' energy: -30.018
flat angles C4'-P-C4' energy: -34.324
flat angles P-C4'-P energy: -25.916
tors. eta vs tors. theta energy: -51.224
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -607.067472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.067472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.155214 (E_RNA)
where:
Base-Base interactions energy: -446.279
where: short stacking energy: -171.558
Base-Backbone interact. energy: -0.239
local terms energy: -160.637470
where:
bonds (distance) C4'-P energy: -28.466
bonds (distance) P-C4' energy: -24.190
flat angles C4'-P-C4' energy: -30.015
flat angles P-C4'-P energy: -26.323
tors. eta vs tors. theta energy: -51.643
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -597.135880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.135880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.407724 (E_RNA)
where:
Base-Base interactions energy: -437.561
where: short stacking energy: -169.783
Base-Backbone interact. energy: -0.041
local terms energy: -159.805692
where:
bonds (distance) C4'-P energy: -26.831
bonds (distance) P-C4' energy: -30.103
flat angles C4'-P-C4' energy: -30.010
flat angles P-C4'-P energy: -21.416
tors. eta vs tors. theta energy: -51.446
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -594.600176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.600176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.036336 (E_RNA)
where:
Base-Base interactions energy: -436.582
where: short stacking energy: -162.360
Base-Backbone interact. energy: -0.003
local terms energy: -158.450942
where:
bonds (distance) C4'-P energy: -25.405
bonds (distance) P-C4' energy: -33.607
flat angles C4'-P-C4' energy: -28.462
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -48.019
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: 5, replica: 5
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -569.819415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.819415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.442071 (E_RNA)
where:
Base-Base interactions energy: -422.866
where: short stacking energy: -156.357
Base-Backbone interact. energy: 0.792
local terms energy: -148.367707
where:
bonds (distance) C4'-P energy: -26.512
bonds (distance) P-C4' energy: -28.810
flat angles C4'-P-C4' energy: -28.814
flat angles P-C4'-P energy: -20.210
tors. eta vs tors. theta energy: -44.023
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -570.493314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.493314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.835225 (E_RNA)
where:
Base-Base interactions energy: -420.187
where: short stacking energy: -155.096
Base-Backbone interact. energy: 0.085
local terms energy: -150.733500
where:
bonds (distance) C4'-P energy: -27.733
bonds (distance) P-C4' energy: -26.687
flat angles C4'-P-C4' energy: -30.285
flat angles P-C4'-P energy: -21.585
tors. eta vs tors. theta energy: -44.443
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -565.445442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.445442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.425657 (E_RNA)
where:
Base-Base interactions energy: -413.124
where: short stacking energy: -156.445
Base-Backbone interact. energy: -0.003
local terms energy: -153.298799
where:
bonds (distance) C4'-P energy: -26.096
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -31.190
flat angles P-C4'-P energy: -19.842
tors. eta vs tors. theta energy: -47.051
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: 8, replica: 2
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -492.586046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.586046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.418766 (E_RNA)
where:
Base-Base interactions energy: -363.680
where: short stacking energy: -134.847
Base-Backbone interact. energy: -0.917
local terms energy: -131.822156
where:
bonds (distance) C4'-P energy: -21.447
bonds (distance) P-C4' energy: -25.919
flat angles C4'-P-C4' energy: -26.785
flat angles P-C4'-P energy: -17.897
tors. eta vs tors. theta energy: -39.775
Dist. restrs. and SS energy: 3.833 (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: 7
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -497.109079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.109079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.833501 (E_RNA)
where:
Base-Base interactions energy: -369.237
where: short stacking energy: -134.306
Base-Backbone interact. energy: 3.036
local terms energy: -132.633155
where:
bonds (distance) C4'-P energy: -20.308
bonds (distance) P-C4' energy: -21.943
flat angles C4'-P-C4' energy: -28.232
flat angles P-C4'-P energy: -25.445
tors. eta vs tors. theta energy: -36.706
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -488.129327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.129327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.329870 (E_RNA)
where:
Base-Base interactions energy: -356.556
where: short stacking energy: -127.877
Base-Backbone interact. energy: 1.540
local terms energy: -136.313522
where:
bonds (distance) C4'-P energy: -23.990
bonds (distance) P-C4' energy: -28.473
flat angles C4'-P-C4' energy: -30.028
flat angles P-C4'-P energy: -21.570
tors. eta vs tors. theta energy: -32.253
Dist. restrs. and SS energy: 3.201 (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: 6
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -611.267214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.267214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.637382 (E_RNA)
where:
Base-Base interactions energy: -447.424
where: short stacking energy: -169.301
Base-Backbone interact. energy: -0.001
local terms energy: -164.213068
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -31.054
flat angles C4'-P-C4' energy: -29.731
flat angles P-C4'-P energy: -26.905
tors. eta vs tors. theta energy: -50.607
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -605.394527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.394527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.638728 (E_RNA)
where:
Base-Base interactions energy: -436.892
where: short stacking energy: -166.757
Base-Backbone interact. energy: -0.001
local terms energy: -168.745675
where:
bonds (distance) C4'-P energy: -29.692
bonds (distance) P-C4' energy: -27.090
flat angles C4'-P-C4' energy: -33.840
flat angles P-C4'-P energy: -26.219
tors. eta vs tors. theta energy: -51.904
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -601.341016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.341016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.560718 (E_RNA)
where:
Base-Base interactions energy: -440.825
where: short stacking energy: -166.840
Base-Backbone interact. energy: -0.001
local terms energy: -160.734817
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -30.580
flat angles C4'-P-C4' energy: -27.590
flat angles P-C4'-P energy: -25.533
tors. eta vs tors. theta energy: -50.056
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -594.728649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.728649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.944610 (E_RNA)
where:
Base-Base interactions energy: -439.279
where: short stacking energy: -169.265
Base-Backbone interact. energy: -0.001
local terms energy: -155.664475
where:
bonds (distance) C4'-P energy: -25.390
bonds (distance) P-C4' energy: -26.821
flat angles C4'-P-C4' energy: -30.395
flat angles P-C4'-P energy: -23.659
tors. eta vs tors. theta energy: -49.400
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -574.444571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.444571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.562281 (E_RNA)
where:
Base-Base interactions energy: -414.119
where: short stacking energy: -158.898
Base-Backbone interact. energy: -0.669
local terms energy: -159.773685
where:
bonds (distance) C4'-P energy: -31.119
bonds (distance) P-C4' energy: -30.939
flat angles C4'-P-C4' energy: -28.019
flat angles P-C4'-P energy: -24.133
tors. eta vs tors. theta energy: -45.564
Dist. restrs. and SS energy: 0.118 (S_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: -572.218712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.218712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.505517 (E_RNA)
where:
Base-Base interactions energy: -421.237
where: short stacking energy: -159.107
Base-Backbone interact. energy: -0.425
local terms energy: -150.843721
where:
bonds (distance) C4'-P energy: -29.931
bonds (distance) P-C4' energy: -30.703
flat angles C4'-P-C4' energy: -27.180
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -42.866
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -560.405557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.405557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.566570 (E_RNA)
where:
Base-Base interactions energy: -424.861
where: short stacking energy: -161.152
Base-Backbone interact. energy: -0.005
local terms energy: -136.664030
where:
bonds (distance) C4'-P energy: -15.463
bonds (distance) P-C4' energy: -22.055
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -18.908
tors. eta vs tors. theta energy: -49.098
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -489.212797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.212797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.326925 (E_RNA)
where:
Base-Base interactions energy: -364.577
where: short stacking energy: -137.038
Base-Backbone interact. energy: -1.457
local terms energy: -132.292966
where:
bonds (distance) C4'-P energy: -19.536
bonds (distance) P-C4' energy: -26.186
flat angles C4'-P-C4' energy: -31.159
flat angles P-C4'-P energy: -15.652
tors. eta vs tors. theta energy: -39.759
Dist. restrs. and SS energy: 9.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -499.017147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.017147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.778276 (E_RNA)
where:
Base-Base interactions energy: -369.842
where: short stacking energy: -133.504
Base-Backbone interact. energy: -1.113
local terms energy: -130.823448
where:
bonds (distance) C4'-P energy: -27.719
bonds (distance) P-C4' energy: -16.290
flat angles C4'-P-C4' energy: -22.493
flat angles P-C4'-P energy: -23.182
tors. eta vs tors. theta energy: -41.140
Dist. restrs. and SS energy: 2.761 (S_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: -491.650010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.650010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.766126 (E_RNA)
where:
Base-Base interactions energy: -369.594
where: short stacking energy: -131.941
Base-Backbone interact. energy: -0.471
local terms energy: -123.701318
where:
bonds (distance) C4'-P energy: -13.234
bonds (distance) P-C4' energy: -30.145
flat angles C4'-P-C4' energy: -20.836
flat angles P-C4'-P energy: -23.175
tors. eta vs tors. theta energy: -36.311
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: 1, replica: 6
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -616.563894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.563894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.853783 (E_RNA)
where:
Base-Base interactions energy: -449.939
where: short stacking energy: -173.220
Base-Backbone interact. energy: -0.000
local terms energy: -168.037141
where:
bonds (distance) C4'-P energy: -27.698
bonds (distance) P-C4' energy: -32.086
flat angles C4'-P-C4' energy: -32.972
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -51.582
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -609.236471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.236471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.467217 (E_RNA)
where:
Base-Base interactions energy: -438.619
where: short stacking energy: -168.799
Base-Backbone interact. energy: -0.001
local terms energy: -170.847701
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -32.108
flat angles C4'-P-C4' energy: -32.966
flat angles P-C4'-P energy: -27.499
tors. eta vs tors. theta energy: -48.808
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: 3, replica: 3
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -601.065098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.065098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.480876 (E_RNA)
where:
Base-Base interactions energy: -447.224
where: short stacking energy: -171.382
Base-Backbone interact. energy: -0.002
local terms energy: -154.254577
where:
bonds (distance) C4'-P energy: -21.999
bonds (distance) P-C4' energy: -27.165
flat angles C4'-P-C4' energy: -34.319
flat angles P-C4'-P energy: -20.414
tors. eta vs tors. theta energy: -50.358
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -564.042006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.042006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.191613 (E_RNA)
where:
Base-Base interactions energy: -416.853
where: short stacking energy: -153.213
Base-Backbone interact. energy: -0.238
local terms energy: -147.100577
where:
bonds (distance) C4'-P energy: -23.565
bonds (distance) P-C4' energy: -29.747
flat angles C4'-P-C4' energy: -30.414
flat angles P-C4'-P energy: -19.144
tors. eta vs tors. theta energy: -44.230
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -577.832823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.832823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.222842 (E_RNA)
where:
Base-Base interactions energy: -419.968
where: short stacking energy: -155.709
Base-Backbone interact. energy: -0.241
local terms energy: -158.014305
where:
bonds (distance) C4'-P energy: -26.103
bonds (distance) P-C4' energy: -28.301
flat angles C4'-P-C4' energy: -31.039
flat angles P-C4'-P energy: -22.915
tors. eta vs tors. theta energy: -49.656
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: 6, replica: 5
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -564.232624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.232624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.349771 (E_RNA)
where:
Base-Base interactions energy: -410.829
where: short stacking energy: -156.058
Base-Backbone interact. energy: -0.271
local terms energy: -153.250535
where:
bonds (distance) C4'-P energy: -24.756
bonds (distance) P-C4' energy: -26.269
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -25.418
tors. eta vs tors. theta energy: -44.585
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -561.704112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.704112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.173349 (E_RNA)
where:
Base-Base interactions energy: -417.373
where: short stacking energy: -164.458
Base-Backbone interact. energy: -0.003
local terms energy: -147.912525
where:
bonds (distance) C4'-P energy: -17.821
bonds (distance) P-C4' energy: -30.750
flat angles C4'-P-C4' energy: -27.667
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -48.178
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.114 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -509.634463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.634463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.253957 (E_RNA)
where:
Base-Base interactions energy: -383.498
where: short stacking energy: -142.325
Base-Backbone interact. energy: -0.826
local terms energy: -126.930451
where:
bonds (distance) C4'-P energy: -21.090
bonds (distance) P-C4' energy: -24.926
flat angles C4'-P-C4' energy: -21.583
flat angles P-C4'-P energy: -20.052
tors. eta vs tors. theta energy: -39.280
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -502.465166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.465166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.339776 (E_RNA)
where:
Base-Base interactions energy: -374.074
where: short stacking energy: -136.156
Base-Backbone interact. energy: 1.673
local terms energy: -131.938686
where:
bonds (distance) C4'-P energy: -29.489
bonds (distance) P-C4' energy: -19.953
flat angles C4'-P-C4' energy: -29.715
flat angles P-C4'-P energy: -15.329
tors. eta vs tors. theta energy: -37.452
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: 10, replica: 4
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -502.836738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.836738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.050768 (E_RNA)
where:
Base-Base interactions energy: -372.195
where: short stacking energy: -137.704
Base-Backbone interact. energy: -0.797
local terms energy: -132.059316
where:
bonds (distance) C4'-P energy: -27.122
bonds (distance) P-C4' energy: -25.357
flat angles C4'-P-C4' energy: -22.854
flat angles P-C4'-P energy: -17.716
tors. eta vs tors. theta energy: -39.011
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: 1, replica: 6
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -615.801889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.801889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.271563 (E_RNA)
where:
Base-Base interactions energy: -444.818
where: short stacking energy: -170.625
Base-Backbone interact. energy: -0.000
local terms energy: -172.603817
where:
bonds (distance) C4'-P energy: -28.148
bonds (distance) P-C4' energy: -33.890
flat angles C4'-P-C4' energy: -31.543
flat angles P-C4'-P energy: -26.593
tors. eta vs tors. theta energy: -52.430
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -601.763865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.763865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.923524 (E_RNA)
where:
Base-Base interactions energy: -439.755
where: short stacking energy: -168.177
Base-Backbone interact. energy: -0.002
local terms energy: -162.167169
where:
bonds (distance) C4'-P energy: -26.011
bonds (distance) P-C4' energy: -29.894
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -22.111
tors. eta vs tors. theta energy: -51.449
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -577.621347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.621347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.949862 (E_RNA)
where:
Base-Base interactions energy: -428.263
where: short stacking energy: -165.008
Base-Backbone interact. energy: -0.508
local terms energy: -149.178514
where:
bonds (distance) C4'-P energy: -30.184
bonds (distance) P-C4' energy: -23.579
flat angles C4'-P-C4' energy: -30.492
flat angles P-C4'-P energy: -19.887
tors. eta vs tors. theta energy: -45.037
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: 3
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -592.740963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.740963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.938344 (E_RNA)
where:
Base-Base interactions energy: -436.401
where: short stacking energy: -166.935
Base-Backbone interact. energy: -0.004
local terms energy: -156.532957
where:
bonds (distance) C4'-P energy: -22.932
bonds (distance) P-C4' energy: -28.099
flat angles C4'-P-C4' energy: -31.885
flat angles P-C4'-P energy: -23.341
tors. eta vs tors. theta energy: -50.276
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -573.325282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.325282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.720030 (E_RNA)
where:
Base-Base interactions energy: -419.288
where: short stacking energy: -158.191
Base-Backbone interact. energy: -0.247
local terms energy: -154.184494
where:
bonds (distance) C4'-P energy: -27.410
bonds (distance) P-C4' energy: -26.117
flat angles C4'-P-C4' energy: -31.808
flat angles P-C4'-P energy: -23.132
tors. eta vs tors. theta energy: -45.717
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: 6, replica: 8
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -583.032141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.032141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.655437 (E_RNA)
where:
Base-Base interactions energy: -428.542
where: short stacking energy: -164.963
Base-Backbone interact. energy: -0.001
local terms energy: -155.111905
where:
bonds (distance) C4'-P energy: -29.398
bonds (distance) P-C4' energy: -24.041
flat angles C4'-P-C4' energy: -28.710
flat angles P-C4'-P energy: -24.152
tors. eta vs tors. theta energy: -48.811
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: 9
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -570.626314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.626314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.099637 (E_RNA)
where:
Base-Base interactions energy: -426.446
where: short stacking energy: -161.329
Base-Backbone interact. energy: -0.201
local terms energy: -145.780887
where:
bonds (distance) C4'-P energy: -18.862
bonds (distance) P-C4' energy: -30.074
flat angles C4'-P-C4' energy: -29.005
flat angles P-C4'-P energy: -17.812
tors. eta vs tors. theta energy: -50.028
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -509.209141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.209141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.376089 (E_RNA)
where:
Base-Base interactions energy: -381.164
where: short stacking energy: -147.026
Base-Backbone interact. energy: 2.237
local terms energy: -134.449456
where:
bonds (distance) C4'-P energy: -23.157
bonds (distance) P-C4' energy: -22.738
flat angles C4'-P-C4' energy: -25.323
flat angles P-C4'-P energy: -22.567
tors. eta vs tors. theta energy: -40.665
Dist. restrs. and SS energy: 4.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -522.697009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.697009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.206345 (E_RNA)
where:
Base-Base interactions energy: -395.402
where: short stacking energy: -145.054
Base-Backbone interact. energy: 3.363
local terms energy: -133.167022
where:
bonds (distance) C4'-P energy: -19.212
bonds (distance) P-C4' energy: -30.044
flat angles C4'-P-C4' energy: -26.326
flat angles P-C4'-P energy: -18.645
tors. eta vs tors. theta energy: -38.940
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: 10, replica: 4
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -490.046546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.046546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.838156 (E_RNA)
where:
Base-Base interactions energy: -372.329
where: short stacking energy: -142.009
Base-Backbone interact. energy: -0.643
local terms energy: -120.865762
where:
bonds (distance) C4'-P energy: -21.992
bonds (distance) P-C4' energy: -22.086
flat angles C4'-P-C4' energy: -27.663
flat angles P-C4'-P energy: -11.679
tors. eta vs tors. theta energy: -37.446
Dist. restrs. and SS energy: 3.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -608.664778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.664778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.848876 (E_RNA)
where:
Base-Base interactions energy: -448.088
where: short stacking energy: -169.543
Base-Backbone interact. energy: -0.006
local terms energy: -160.754713
where:
bonds (distance) C4'-P energy: -25.282
bonds (distance) P-C4' energy: -24.541
flat angles C4'-P-C4' energy: -34.591
flat angles P-C4'-P energy: -27.099
tors. eta vs tors. theta energy: -49.242
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -580.550805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.550805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.733978 (E_RNA)
where:
Base-Base interactions energy: -432.156
where: short stacking energy: -161.155
Base-Backbone interact. energy: -0.135
local terms energy: -148.442569
where:
bonds (distance) C4'-P energy: -20.517
bonds (distance) P-C4' energy: -28.173
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -21.625
tors. eta vs tors. theta energy: -46.146
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -603.720193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.720193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.895138 (E_RNA)
where:
Base-Base interactions energy: -440.221
where: short stacking energy: -167.154
Base-Backbone interact. energy: -0.001
local terms energy: -163.673445
where:
bonds (distance) C4'-P energy: -28.153
bonds (distance) P-C4' energy: -22.695
flat angles C4'-P-C4' energy: -34.511
flat angles P-C4'-P energy: -26.887
tors. eta vs tors. theta energy: -51.426
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -583.072577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.072577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.532676 (E_RNA)
where:
Base-Base interactions energy: -436.952
where: short stacking energy: -166.582
Base-Backbone interact. energy: -0.847
local terms energy: -145.733536
where:
bonds (distance) C4'-P energy: -25.175
bonds (distance) P-C4' energy: -22.389
flat angles C4'-P-C4' energy: -31.416
flat angles P-C4'-P energy: -20.761
tors. eta vs tors. theta energy: -45.992
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -590.406940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.406940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.827478 (E_RNA)
where:
Base-Base interactions energy: -439.484
where: short stacking energy: -165.773
Base-Backbone interact. energy: -0.001
local terms energy: -151.341704
where:
bonds (distance) C4'-P energy: -20.812
bonds (distance) P-C4' energy: -24.741
flat angles C4'-P-C4' energy: -33.725
flat angles P-C4'-P energy: -23.224
tors. eta vs tors. theta energy: -48.839
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: 6, replica: 8
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -577.649347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.649347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.926442 (E_RNA)
where:
Base-Base interactions energy: -432.432
where: short stacking energy: -164.375
Base-Backbone interact. energy: -0.003
local terms energy: -145.490816
where:
bonds (distance) C4'-P energy: -24.808
bonds (distance) P-C4' energy: -18.737
flat angles C4'-P-C4' energy: -31.562
flat angles P-C4'-P energy: -22.706
tors. eta vs tors. theta energy: -47.678
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -568.414356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.414356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.863919 (E_RNA)
where:
Base-Base interactions energy: -426.311
where: short stacking energy: -164.274
Base-Backbone interact. energy: -0.240
local terms energy: -142.580230
where:
bonds (distance) C4'-P energy: -20.100
bonds (distance) P-C4' energy: -22.546
flat angles C4'-P-C4' energy: -31.378
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -48.352
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -516.544840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.544840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.921644 (E_RNA)
where:
Base-Base interactions energy: -378.593
where: short stacking energy: -133.491
Base-Backbone interact. energy: -1.054
local terms energy: -137.274982
where:
bonds (distance) C4'-P energy: -29.321
bonds (distance) P-C4' energy: -24.848
flat angles C4'-P-C4' energy: -26.674
flat angles P-C4'-P energy: -16.660
tors. eta vs tors. theta energy: -39.772
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -504.405811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.405811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.718987 (E_RNA)
where:
Base-Base interactions energy: -385.703
where: short stacking energy: -148.266
Base-Backbone interact. energy: -0.413
local terms energy: -119.603380
where:
bonds (distance) C4'-P energy: -20.412
bonds (distance) P-C4' energy: -22.977
flat angles C4'-P-C4' energy: -19.305
flat angles P-C4'-P energy: -18.053
tors. eta vs tors. theta energy: -38.856
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: 10, replica: 4
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -501.577899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.577899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.240583 (E_RNA)
where:
Base-Base interactions energy: -385.891
where: short stacking energy: -140.479
Base-Backbone interact. energy: -0.170
local terms energy: -116.179276
where:
bonds (distance) C4'-P energy: -21.392
bonds (distance) P-C4' energy: -14.566
flat angles C4'-P-C4' energy: -23.500
flat angles P-C4'-P energy: -18.899
tors. eta vs tors. theta energy: -37.822
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -614.755132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.755132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.006369 (E_RNA)
where:
Base-Base interactions energy: -453.219
where: short stacking energy: -170.888
Base-Backbone interact. energy: -0.001
local terms energy: -163.664937
where:
bonds (distance) C4'-P energy: -28.047
bonds (distance) P-C4' energy: -21.830
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -30.553
tors. eta vs tors. theta energy: -50.571
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -587.995083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.995083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.441178 (E_RNA)
where:
Base-Base interactions energy: -434.927
where: short stacking energy: -164.296
Base-Backbone interact. energy: -0.475
local terms energy: -153.277534
where:
bonds (distance) C4'-P energy: -27.411
bonds (distance) P-C4' energy: -24.533
flat angles C4'-P-C4' energy: -29.301
flat angles P-C4'-P energy: -24.783
tors. eta vs tors. theta energy: -47.249
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -584.976348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.976348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.281050 (E_RNA)
where:
Base-Base interactions energy: -432.911
where: short stacking energy: -164.304
Base-Backbone interact. energy: -0.407
local terms energy: -151.962909
where:
bonds (distance) C4'-P energy: -23.631
bonds (distance) P-C4' energy: -28.769
flat angles C4'-P-C4' energy: -31.947
flat angles P-C4'-P energy: -22.502
tors. eta vs tors. theta energy: -45.114
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -585.063568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.063568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.184705 (E_RNA)
where:
Base-Base interactions energy: -422.578
where: short stacking energy: -157.776
Base-Backbone interact. energy: -0.001
local terms energy: -162.606221
where:
bonds (distance) C4'-P energy: -27.559
bonds (distance) P-C4' energy: -29.183
flat angles C4'-P-C4' energy: -30.124
flat angles P-C4'-P energy: -26.112
tors. eta vs tors. theta energy: -49.629
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -583.956135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.956135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.140552 (E_RNA)
where:
Base-Base interactions energy: -425.323
where: short stacking energy: -156.726
Base-Backbone interact. energy: -0.000
local terms energy: -158.817311
where:
bonds (distance) C4'-P energy: -29.639
bonds (distance) P-C4' energy: -29.170
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -47.425
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -571.764104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.764104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.046012 (E_RNA)
where:
Base-Base interactions energy: -420.493
where: short stacking energy: -157.870
Base-Backbone interact. energy: -0.003
local terms energy: -151.550632
where:
bonds (distance) C4'-P energy: -24.366
bonds (distance) P-C4' energy: -27.284
flat angles C4'-P-C4' energy: -29.643
flat angles P-C4'-P energy: -20.875
tors. eta vs tors. theta energy: -49.382
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -525.655876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.655876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.499061 (E_RNA)
where:
Base-Base interactions energy: -387.374
where: short stacking energy: -137.581
Base-Backbone interact. energy: -0.305
local terms energy: -138.819565
where:
bonds (distance) C4'-P energy: -27.809
bonds (distance) P-C4' energy: -25.678
flat angles C4'-P-C4' energy: -27.634
flat angles P-C4'-P energy: -19.638
tors. eta vs tors. theta energy: -38.061
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: 9
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -568.054283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.054283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.187699 (E_RNA)
where:
Base-Base interactions energy: -423.020
where: short stacking energy: -159.846
Base-Backbone interact. energy: -0.002
local terms energy: -145.165513
where:
bonds (distance) C4'-P energy: -25.298
bonds (distance) P-C4' energy: -21.234
flat angles C4'-P-C4' energy: -33.806
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -45.832
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -497.647631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.647631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.717111 (E_RNA)
where:
Base-Base interactions energy: -374.921
where: short stacking energy: -139.821
Base-Backbone interact. energy: -0.290
local terms energy: -125.506106
where:
bonds (distance) C4'-P energy: -18.192
bonds (distance) P-C4' energy: -20.713
flat angles C4'-P-C4' energy: -28.812
flat angles P-C4'-P energy: -21.705
tors. eta vs tors. theta energy: -36.085
Dist. restrs. and SS energy: 3.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -489.852280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.852280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.977872 (E_RNA)
where:
Base-Base interactions energy: -362.484
where: short stacking energy: -140.159
Base-Backbone interact. energy: -1.199
local terms energy: -130.294647
where:
bonds (distance) C4'-P energy: -20.948
bonds (distance) P-C4' energy: -26.195
flat angles C4'-P-C4' energy: -22.990
flat angles P-C4'-P energy: -19.721
tors. eta vs tors. theta energy: -40.441
Dist. restrs. and SS energy: 4.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -607.051943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.051943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.324843 (E_RNA)
where:
Base-Base interactions energy: -441.639
where: short stacking energy: -167.161
Base-Backbone interact. energy: -0.002
local terms energy: -165.684007
where:
bonds (distance) C4'-P energy: -29.960
bonds (distance) P-C4' energy: -33.122
flat angles C4'-P-C4' energy: -32.659
flat angles P-C4'-P energy: -19.724
tors. eta vs tors. theta energy: -50.219
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -592.555575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.555575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.881083 (E_RNA)
where:
Base-Base interactions energy: -432.886
where: short stacking energy: -162.404
Base-Backbone interact. energy: 0.038
local terms energy: -160.032792
where:
bonds (distance) C4'-P energy: -28.329
bonds (distance) P-C4' energy: -30.116
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -24.297
tors. eta vs tors. theta energy: -46.206
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -584.159512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.159512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.187805 (E_RNA)
where:
Base-Base interactions energy: -431.529
where: short stacking energy: -158.983
Base-Backbone interact. energy: -0.472
local terms energy: -152.457242
where:
bonds (distance) C4'-P energy: -23.101
bonds (distance) P-C4' energy: -27.156
flat angles C4'-P-C4' energy: -33.496
flat angles P-C4'-P energy: -22.269
tors. eta vs tors. theta energy: -46.436
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -600.146022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.146022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.361126 (E_RNA)
where:
Base-Base interactions energy: -434.093
where: short stacking energy: -163.627
Base-Backbone interact. energy: -0.148
local terms energy: -166.120644
where:
bonds (distance) C4'-P energy: -26.152
bonds (distance) P-C4' energy: -31.405
flat angles C4'-P-C4' energy: -32.905
flat angles P-C4'-P energy: -25.530
tors. eta vs tors. theta energy: -50.128
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -583.347021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.347021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.947013 (E_RNA)
where:
Base-Base interactions energy: -430.318
where: short stacking energy: -164.097
Base-Backbone interact. energy: -0.002
local terms energy: -153.627031
where:
bonds (distance) C4'-P energy: -19.739
bonds (distance) P-C4' energy: -25.369
flat angles C4'-P-C4' energy: -33.493
flat angles P-C4'-P energy: -24.464
tors. eta vs tors. theta energy: -50.562
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: 6, replica: 8
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -587.317313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.317313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.202034 (E_RNA)
where:
Base-Base interactions energy: -428.320
where: short stacking energy: -162.848
Base-Backbone interact. energy: -0.000
local terms energy: -159.881536
where:
bonds (distance) C4'-P energy: -22.607
bonds (distance) P-C4' energy: -27.718
flat angles C4'-P-C4' energy: -34.023
flat angles P-C4'-P energy: -25.118
tors. eta vs tors. theta energy: -50.415
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -523.950615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.950615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.032756 (E_RNA)
where:
Base-Base interactions energy: -387.016
where: short stacking energy: -151.025
Base-Backbone interact. energy: -0.391
local terms energy: -137.626169
where:
bonds (distance) C4'-P energy: -19.355
bonds (distance) P-C4' energy: -22.201
flat angles C4'-P-C4' energy: -30.215
flat angles P-C4'-P energy: -26.696
tors. eta vs tors. theta energy: -39.159
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -566.548909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.548909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.098165 (E_RNA)
where:
Base-Base interactions energy: -427.384
where: short stacking energy: -160.274
Base-Backbone interact. energy: -0.001
local terms energy: -140.216236
where:
bonds (distance) C4'-P energy: -29.349
bonds (distance) P-C4' energy: -17.272
flat angles C4'-P-C4' energy: -26.392
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -47.019
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -493.843810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.843810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.784418 (E_RNA)
where:
Base-Base interactions energy: -366.770
where: short stacking energy: -136.285
Base-Backbone interact. energy: -0.240
local terms energy: -129.774753
where:
bonds (distance) C4'-P energy: -24.586
bonds (distance) P-C4' energy: -18.405
flat angles C4'-P-C4' energy: -26.792
flat angles P-C4'-P energy: -22.680
tors. eta vs tors. theta energy: -37.311
Dist. restrs. and SS energy: 2.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -501.480790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.480790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.179459 (E_RNA)
where:
Base-Base interactions energy: -368.325
where: short stacking energy: -138.384
Base-Backbone interact. energy: 1.031
local terms energy: -135.885516
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -20.584
flat angles C4'-P-C4' energy: -29.458
flat angles P-C4'-P energy: -21.260
tors. eta vs tors. theta energy: -41.123
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: 1, replica: 5
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -598.904941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.904941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.277278 (E_RNA)
where:
Base-Base interactions energy: -439.304
where: short stacking energy: -162.971
Base-Backbone interact. energy: -0.263
local terms energy: -159.710214
where:
bonds (distance) C4'-P energy: -28.585
bonds (distance) P-C4' energy: -28.639
flat angles C4'-P-C4' energy: -33.588
flat angles P-C4'-P energy: -22.664
tors. eta vs tors. theta energy: -46.235
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -610.898543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.898543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.282574 (E_RNA)
where:
Base-Base interactions energy: -448.893
where: short stacking energy: -172.681
Base-Backbone interact. energy: -0.000
local terms energy: -162.388886
where:
bonds (distance) C4'-P energy: -26.244
bonds (distance) P-C4' energy: -24.576
flat angles C4'-P-C4' energy: -34.691
flat angles P-C4'-P energy: -26.362
tors. eta vs tors. theta energy: -50.516
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -585.433483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.433483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.601951 (E_RNA)
where:
Base-Base interactions energy: -423.342
where: short stacking energy: -163.029
Base-Backbone interact. energy: -0.216
local terms energy: -162.043968
where:
bonds (distance) C4'-P energy: -30.572
bonds (distance) P-C4' energy: -28.533
flat angles C4'-P-C4' energy: -33.627
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -46.927
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -603.571167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.571167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.949961 (E_RNA)
where:
Base-Base interactions energy: -441.573
where: short stacking energy: -165.418
Base-Backbone interact. energy: -0.001
local terms energy: -162.376601
where:
bonds (distance) C4'-P energy: -33.766
bonds (distance) P-C4' energy: -27.638
flat angles C4'-P-C4' energy: -29.171
flat angles P-C4'-P energy: -21.612
tors. eta vs tors. theta energy: -50.189
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: 8
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -592.383200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.383200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.666140 (E_RNA)
where:
Base-Base interactions energy: -435.750
where: short stacking energy: -171.292
Base-Backbone interact. energy: -0.041
local terms energy: -156.875094
where:
bonds (distance) C4'-P energy: -22.443
bonds (distance) P-C4' energy: -33.493
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -48.203
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: 6, replica: 3
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -573.934961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.934961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.426040 (E_RNA)
where:
Base-Base interactions energy: -416.718
where: short stacking energy: -158.428
Base-Backbone interact. energy: -0.238
local terms energy: -157.470185
where:
bonds (distance) C4'-P energy: -21.668
bonds (distance) P-C4' energy: -33.481
flat angles C4'-P-C4' energy: -30.827
flat angles P-C4'-P energy: -23.043
tors. eta vs tors. theta energy: -48.452
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: 7, replica: 9
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -568.816411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.816411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.335886 (E_RNA)
where:
Base-Base interactions energy: -421.594
where: short stacking energy: -158.510
Base-Backbone interact. energy: -0.002
local terms energy: -147.740138
where:
bonds (distance) C4'-P energy: -19.367
bonds (distance) P-C4' energy: -26.594
flat angles C4'-P-C4' energy: -29.544
flat angles P-C4'-P energy: -22.687
tors. eta vs tors. theta energy: -49.548
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -516.118076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.118076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.790010 (E_RNA)
where:
Base-Base interactions energy: -385.632
where: short stacking energy: -143.041
Base-Backbone interact. energy: 0.007
local terms energy: -133.165221
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -25.116
flat angles C4'-P-C4' energy: -25.611
flat angles P-C4'-P energy: -19.942
tors. eta vs tors. theta energy: -38.630
Dist. restrs. and SS energy: 2.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -505.580039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.580039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.726573 (E_RNA)
where:
Base-Base interactions energy: -373.105
where: short stacking energy: -143.893
Base-Backbone interact. energy: -0.684
local terms energy: -134.937503
where:
bonds (distance) C4'-P energy: -22.066
bonds (distance) P-C4' energy: -19.802
flat angles C4'-P-C4' energy: -32.165
flat angles P-C4'-P energy: -20.158
tors. eta vs tors. theta energy: -40.746
Dist. restrs. and SS energy: 3.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -495.372250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.372250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.692601 (E_RNA)
where:
Base-Base interactions energy: -370.990
where: short stacking energy: -136.551
Base-Backbone interact. energy: -0.086
local terms energy: -125.615810
where:
bonds (distance) C4'-P energy: -26.151
bonds (distance) P-C4' energy: -17.148
flat angles C4'-P-C4' energy: -29.951
flat angles P-C4'-P energy: -18.185
tors. eta vs tors. theta energy: -34.182
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: 1, replica: 5
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -601.849153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.849153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.330660 (E_RNA)
where:
Base-Base interactions energy: -434.356
where: short stacking energy: -162.640
Base-Backbone interact. energy: -1.100
local terms energy: -166.874779
where:
bonds (distance) C4'-P energy: -26.692
bonds (distance) P-C4' energy: -35.833
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -25.764
tors. eta vs tors. theta energy: -46.967
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -589.815671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.815671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.093826 (E_RNA)
where:
Base-Base interactions energy: -438.988
where: short stacking energy: -163.897
Base-Backbone interact. energy: -0.366
local terms energy: -150.739592
where:
bonds (distance) C4'-P energy: -26.392
bonds (distance) P-C4' energy: -26.782
flat angles C4'-P-C4' energy: -28.583
flat angles P-C4'-P energy: -23.663
tors. eta vs tors. theta energy: -45.319
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -603.558339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.558339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.858121 (E_RNA)
where:
Base-Base interactions energy: -440.329
where: short stacking energy: -167.775
Base-Backbone interact. energy: -0.001
local terms energy: -164.677676
where:
bonds (distance) C4'-P energy: -27.325
bonds (distance) P-C4' energy: -30.231
flat angles C4'-P-C4' energy: -31.220
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -50.388
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -605.406719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.406719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.672499 (E_RNA)
where:
Base-Base interactions energy: -437.731
where: short stacking energy: -167.739
Base-Backbone interact. energy: -0.122
local terms energy: -167.819730
where:
bonds (distance) C4'-P energy: -22.528
bonds (distance) P-C4' energy: -35.272
flat angles C4'-P-C4' energy: -35.495
flat angles P-C4'-P energy: -23.978
tors. eta vs tors. theta energy: -50.547
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -590.273607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.273607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.541230 (E_RNA)
where:
Base-Base interactions energy: -439.201
where: short stacking energy: -167.045
Base-Backbone interact. energy: -0.001
local terms energy: -151.339352
where:
bonds (distance) C4'-P energy: -22.912
bonds (distance) P-C4' energy: -25.830
flat angles C4'-P-C4' energy: -31.854
flat angles P-C4'-P energy: -21.721
tors. eta vs tors. theta energy: -49.023
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: 6, replica: 3
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -578.119983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.119983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.378337 (E_RNA)
where:
Base-Base interactions energy: -429.758
where: short stacking energy: -164.357
Base-Backbone interact. energy: -0.004
local terms energy: -148.616317
where:
bonds (distance) C4'-P energy: -27.928
bonds (distance) P-C4' energy: -20.417
flat angles C4'-P-C4' energy: -29.871
flat angles P-C4'-P energy: -22.036
tors. eta vs tors. theta energy: -48.363
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -576.221920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.221920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.487677 (E_RNA)
where:
Base-Base interactions energy: -427.906
where: short stacking energy: -163.192
Base-Backbone interact. energy: -0.001
local terms energy: -148.888193
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -25.022
flat angles C4'-P-C4' energy: -28.306
flat angles P-C4'-P energy: -18.897
tors. eta vs tors. theta energy: -49.799
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -517.419855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.419855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.397129 (E_RNA)
where:
Base-Base interactions energy: -381.475
where: short stacking energy: -142.198
Base-Backbone interact. energy: 0.605
local terms energy: -138.526918
where:
bonds (distance) C4'-P energy: -20.506
bonds (distance) P-C4' energy: -25.973
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -24.211
tors. eta vs tors. theta energy: -37.610
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -500.372334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.372334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.254299 (E_RNA)
where:
Base-Base interactions energy: -374.096
where: short stacking energy: -135.656
Base-Backbone interact. energy: -0.611
local terms energy: -126.547721
where:
bonds (distance) C4'-P energy: -27.070
bonds (distance) P-C4' energy: -19.657
flat angles C4'-P-C4' energy: -22.997
flat angles P-C4'-P energy: -16.738
tors. eta vs tors. theta energy: -40.086
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: 10, replica: 4
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -468.989806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.989806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.620748 (E_RNA)
where:
Base-Base interactions energy: -346.975
where: short stacking energy: -123.553
Base-Backbone interact. energy: 1.977
local terms energy: -132.622064
where:
bonds (distance) C4'-P energy: -21.393
bonds (distance) P-C4' energy: -27.363
flat angles C4'-P-C4' energy: -23.993
flat angles P-C4'-P energy: -24.726
tors. eta vs tors. theta energy: -35.146
Dist. restrs. and SS energy: 8.631 (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: 5
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -606.858142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.858142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.944181 (E_RNA)
where:
Base-Base interactions energy: -444.810
where: short stacking energy: -166.807
Base-Backbone interact. energy: -1.033
local terms energy: -161.102151
where:
bonds (distance) C4'-P energy: -26.982
bonds (distance) P-C4' energy: -30.221
flat angles C4'-P-C4' energy: -34.848
flat angles P-C4'-P energy: -24.577
tors. eta vs tors. theta energy: -44.473
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -585.130340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.130340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.276442 (E_RNA)
where:
Base-Base interactions energy: -433.775
where: short stacking energy: -162.878
Base-Backbone interact. energy: -0.242
local terms energy: -151.424013
where:
bonds (distance) C4'-P energy: -27.409
bonds (distance) P-C4' energy: -22.425
flat angles C4'-P-C4' energy: -35.174
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -45.226
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -608.869061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.869061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.047558 (E_RNA)
where:
Base-Base interactions energy: -432.691
where: short stacking energy: -164.672
Base-Backbone interact. energy: -0.000
local terms energy: -176.356599
where:
bonds (distance) C4'-P energy: -30.656
bonds (distance) P-C4' energy: -33.077
flat angles C4'-P-C4' energy: -35.946
flat angles P-C4'-P energy: -25.258
tors. eta vs tors. theta energy: -51.420
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -596.058534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.058534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.318120 (E_RNA)
where:
Base-Base interactions energy: -437.693
where: short stacking energy: -170.555
Base-Backbone interact. energy: -0.297
local terms energy: -158.328354
where:
bonds (distance) C4'-P energy: -26.525
bonds (distance) P-C4' energy: -28.597
flat angles C4'-P-C4' energy: -34.457
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: -48.739
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -575.868538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.868538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.085309 (E_RNA)
where:
Base-Base interactions energy: -425.429
where: short stacking energy: -158.377
Base-Backbone interact. energy: -0.043
local terms energy: -150.613238
where:
bonds (distance) C4'-P energy: -22.597
bonds (distance) P-C4' energy: -27.465
flat angles C4'-P-C4' energy: -28.522
flat angles P-C4'-P energy: -23.235
tors. eta vs tors. theta energy: -48.795
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -582.603500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.603500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.697101 (E_RNA)
where:
Base-Base interactions energy: -430.088
where: short stacking energy: -163.170
Base-Backbone interact. energy: -0.576
local terms energy: -152.033090
where:
bonds (distance) C4'-P energy: -28.390
bonds (distance) P-C4' energy: -26.172
flat angles C4'-P-C4' energy: -32.768
flat angles P-C4'-P energy: -14.573
tors. eta vs tors. theta energy: -50.130
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: 7, replica: 2
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -536.302031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.302031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.654278 (E_RNA)
where:
Base-Base interactions energy: -403.988
where: short stacking energy: -149.877
Base-Backbone interact. energy: 1.203
local terms energy: -133.869399
where:
bonds (distance) C4'-P energy: -27.347
bonds (distance) P-C4' energy: -24.075
flat angles C4'-P-C4' energy: -21.644
flat angles P-C4'-P energy: -20.469
tors. eta vs tors. theta energy: -40.334
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -561.387917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.387917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.159070 (E_RNA)
where:
Base-Base interactions energy: -412.583
where: short stacking energy: -163.759
Base-Backbone interact. energy: -0.002
local terms energy: -149.574108
where:
bonds (distance) C4'-P energy: -25.123
bonds (distance) P-C4' energy: -23.441
flat angles C4'-P-C4' energy: -32.103
flat angles P-C4'-P energy: -20.412
tors. eta vs tors. theta energy: -48.496
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: 9, replica: 4
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -494.052905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.052905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.160878 (E_RNA)
where:
Base-Base interactions energy: -365.821
where: short stacking energy: -135.044
Base-Backbone interact. energy: 0.607
local terms energy: -132.946882
where:
bonds (distance) C4'-P energy: -21.665
bonds (distance) P-C4' energy: -26.303
flat angles C4'-P-C4' energy: -23.409
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -37.902
Dist. restrs. and SS energy: 4.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -489.651618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.651618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.414006 (E_RNA)
where:
Base-Base interactions energy: -365.943
where: short stacking energy: -135.244
Base-Backbone interact. energy: -0.216
local terms energy: -129.255277
where:
bonds (distance) C4'-P energy: -26.841
bonds (distance) P-C4' energy: -23.112
flat angles C4'-P-C4' energy: -25.404
flat angles P-C4'-P energy: -15.665
tors. eta vs tors. theta energy: -38.233
Dist. restrs. and SS energy: 5.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -598.781031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.781031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.901342 (E_RNA)
where:
Base-Base interactions energy: -443.212
where: short stacking energy: -166.859
Base-Backbone interact. energy: -0.465
local terms energy: -155.225238
where:
bonds (distance) C4'-P energy: -27.812
bonds (distance) P-C4' energy: -31.161
flat angles C4'-P-C4' energy: -29.160
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -46.038
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -605.752944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.752944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.917486 (E_RNA)
where:
Base-Base interactions energy: -440.610
where: short stacking energy: -166.066
Base-Backbone interact. energy: -0.002
local terms energy: -165.305416
where:
bonds (distance) C4'-P energy: -26.989
bonds (distance) P-C4' energy: -33.034
flat angles C4'-P-C4' energy: -30.010
flat angles P-C4'-P energy: -25.314
tors. eta vs tors. theta energy: -49.958
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -584.043678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.043678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.353114 (E_RNA)
where:
Base-Base interactions energy: -427.710
where: short stacking energy: -163.392
Base-Backbone interact. energy: -0.474
local terms energy: -156.304315
where:
bonds (distance) C4'-P energy: -22.766
bonds (distance) P-C4' energy: -27.358
flat angles C4'-P-C4' energy: -32.864
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -48.194
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -600.237457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.237457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.317478 (E_RNA)
where:
Base-Base interactions energy: -435.138
where: short stacking energy: -166.807
Base-Backbone interact. energy: -0.000
local terms energy: -165.618737
where:
bonds (distance) C4'-P energy: -25.123
bonds (distance) P-C4' energy: -29.201
flat angles C4'-P-C4' energy: -36.172
flat angles P-C4'-P energy: -23.933
tors. eta vs tors. theta energy: -51.190
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -587.338223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.338223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.787615 (E_RNA)
where:
Base-Base interactions energy: -430.830
where: short stacking energy: -162.808
Base-Backbone interact. energy: -0.239
local terms energy: -156.718983
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -21.151
flat angles C4'-P-C4' energy: -34.925
flat angles P-C4'-P energy: -24.300
tors. eta vs tors. theta energy: -48.930
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -538.492330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.492330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.629501 (E_RNA)
where:
Base-Base interactions energy: -399.490
where: short stacking energy: -144.088
Base-Backbone interact. energy: -0.372
local terms energy: -139.767935
where:
bonds (distance) C4'-P energy: -25.286
bonds (distance) P-C4' energy: -22.024
flat angles C4'-P-C4' energy: -30.139
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -42.696
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -573.582213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.582213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.255617 (E_RNA)
where:
Base-Base interactions energy: -422.469
where: short stacking energy: -161.534
Base-Backbone interact. energy: -0.043
local terms energy: -151.751546
where:
bonds (distance) C4'-P energy: -24.193
bonds (distance) P-C4' energy: -24.797
flat angles C4'-P-C4' energy: -33.320
flat angles P-C4'-P energy: -16.539
tors. eta vs tors. theta energy: -52.902
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -556.021699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.021699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.184216 (E_RNA)
where:
Base-Base interactions energy: -414.304
where: short stacking energy: -159.248
Base-Backbone interact. energy: -0.015
local terms energy: -143.716402
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -25.966
flat angles C4'-P-C4' energy: -27.097
flat angles P-C4'-P energy: -17.139
tors. eta vs tors. theta energy: -48.722
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -502.924373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.924373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.536823 (E_RNA)
where:
Base-Base interactions energy: -377.208
where: short stacking energy: -135.854
Base-Backbone interact. energy: -1.146
local terms energy: -125.182625
where:
bonds (distance) C4'-P energy: -21.661
bonds (distance) P-C4' energy: -14.994
flat angles C4'-P-C4' energy: -30.481
flat angles P-C4'-P energy: -17.662
tors. eta vs tors. theta energy: -40.385
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: 10, replica: 7
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -496.450768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.450768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.886575 (E_RNA)
where:
Base-Base interactions energy: -369.916
where: short stacking energy: -141.807
Base-Backbone interact. energy: 1.325
local terms energy: -135.295042
where:
bonds (distance) C4'-P energy: -16.882
bonds (distance) P-C4' energy: -24.681
flat angles C4'-P-C4' energy: -31.730
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -39.833
Dist. restrs. and SS energy: 7.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -617.359074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.359074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.460873 (E_RNA)
where:
Base-Base interactions energy: -444.662
where: short stacking energy: -171.231
Base-Backbone interact. energy: -0.043
local terms energy: -172.755652
where:
bonds (distance) C4'-P energy: -31.482
bonds (distance) P-C4' energy: -31.143
flat angles C4'-P-C4' energy: -34.935
flat angles P-C4'-P energy: -24.479
tors. eta vs tors. theta energy: -50.717
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -586.599857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.599857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.745634 (E_RNA)
where:
Base-Base interactions energy: -435.352
where: short stacking energy: -165.989
Base-Backbone interact. energy: -0.658
local terms energy: -150.735638
where:
bonds (distance) C4'-P energy: -26.803
bonds (distance) P-C4' energy: -28.177
flat angles C4'-P-C4' energy: -29.281
flat angles P-C4'-P energy: -20.047
tors. eta vs tors. theta energy: -46.429
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -593.492630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.492630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.688010 (E_RNA)
where:
Base-Base interactions energy: -443.629
where: short stacking energy: -170.152
Base-Backbone interact. energy: -0.001
local terms energy: -150.058106
where:
bonds (distance) C4'-P energy: -18.308
bonds (distance) P-C4' energy: -28.085
flat angles C4'-P-C4' energy: -29.084
flat angles P-C4'-P energy: -24.536
tors. eta vs tors. theta energy: -50.045
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -570.679005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.679005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.936638 (E_RNA)
where:
Base-Base interactions energy: -424.229
where: short stacking energy: -156.168
Base-Backbone interact. energy: -1.024
local terms energy: -146.860884
where:
bonds (distance) C4'-P energy: -22.961
bonds (distance) P-C4' energy: -28.351
flat angles C4'-P-C4' energy: -26.601
flat angles P-C4'-P energy: -26.380
tors. eta vs tors. theta energy: -42.567
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -593.620803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.620803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.804697 (E_RNA)
where:
Base-Base interactions energy: -441.532
where: short stacking energy: -169.308
Base-Backbone interact. energy: -0.001
local terms energy: -152.271973
where:
bonds (distance) C4'-P energy: -26.417
bonds (distance) P-C4' energy: -20.203
flat angles C4'-P-C4' energy: -33.180
flat angles P-C4'-P energy: -24.476
tors. eta vs tors. theta energy: -47.995
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -537.372099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.372099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.821440 (E_RNA)
where:
Base-Base interactions energy: -394.830
where: short stacking energy: -147.473
Base-Backbone interact. energy: -0.488
local terms energy: -142.502999
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -24.287
flat angles C4'-P-C4' energy: -28.296
flat angles P-C4'-P energy: -21.326
tors. eta vs tors. theta energy: -43.026
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -568.594518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.594518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.608532 (E_RNA)
where:
Base-Base interactions energy: -427.960
where: short stacking energy: -162.949
Base-Backbone interact. energy: -0.608
local terms energy: -140.039916
where:
bonds (distance) C4'-P energy: -25.638
bonds (distance) P-C4' energy: -27.846
flat angles C4'-P-C4' energy: -29.635
flat angles P-C4'-P energy: -11.752
tors. eta vs tors. theta energy: -45.169
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -571.908675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.908675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.132631 (E_RNA)
where:
Base-Base interactions energy: -425.811
where: short stacking energy: -154.250
Base-Backbone interact. energy: -0.041
local terms energy: -146.421439
where:
bonds (distance) C4'-P energy: -28.121
bonds (distance) P-C4' energy: -19.207
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -48.022
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -504.353491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.353491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.942857 (E_RNA)
where:
Base-Base interactions energy: -380.388
where: short stacking energy: -136.776
Base-Backbone interact. energy: -1.469
local terms energy: -124.085591
where:
bonds (distance) C4'-P energy: -17.004
bonds (distance) P-C4' energy: -20.831
flat angles C4'-P-C4' energy: -20.076
flat angles P-C4'-P energy: -26.601
tors. eta vs tors. theta energy: -39.574
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: 10, replica: 4
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -490.548677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.548677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.364651 (E_RNA)
where:
Base-Base interactions energy: -365.754
where: short stacking energy: -134.973
Base-Backbone interact. energy: -1.637
local terms energy: -125.973596
where:
bonds (distance) C4'-P energy: -13.124
bonds (distance) P-C4' energy: -27.246
flat angles C4'-P-C4' energy: -27.405
flat angles P-C4'-P energy: -20.348
tors. eta vs tors. theta energy: -37.851
Dist. restrs. and SS energy: 2.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -606.219789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.219789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.469583 (E_RNA)
where:
Base-Base interactions energy: -444.403
where: short stacking energy: -169.989
Base-Backbone interact. energy: -0.008
local terms energy: -162.058100
where:
bonds (distance) C4'-P energy: -27.642
bonds (distance) P-C4' energy: -26.354
flat angles C4'-P-C4' energy: -34.310
flat angles P-C4'-P energy: -22.220
tors. eta vs tors. theta energy: -51.532
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -589.779980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.779980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.263104 (E_RNA)
where:
Base-Base interactions energy: -433.395
where: short stacking energy: -161.346
Base-Backbone interact. energy: -0.690
local terms energy: -156.178667
where:
bonds (distance) C4'-P energy: -28.359
bonds (distance) P-C4' energy: -25.279
flat angles C4'-P-C4' energy: -30.186
flat angles P-C4'-P energy: -26.702
tors. eta vs tors. theta energy: -45.652
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -601.858639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.858639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.045043 (E_RNA)
where:
Base-Base interactions energy: -438.561
where: short stacking energy: -169.716
Base-Backbone interact. energy: -0.291
local terms energy: -163.566335
where:
bonds (distance) C4'-P energy: -23.656
bonds (distance) P-C4' energy: -23.151
flat angles C4'-P-C4' energy: -37.099
flat angles P-C4'-P energy: -27.468
tors. eta vs tors. theta energy: -52.192
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -588.376655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.376655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.773406 (E_RNA)
where:
Base-Base interactions energy: -427.866
where: short stacking energy: -159.159
Base-Backbone interact. energy: -0.076
local terms energy: -160.830956
where:
bonds (distance) C4'-P energy: -29.398
bonds (distance) P-C4' energy: -24.304
flat angles C4'-P-C4' energy: -31.442
flat angles P-C4'-P energy: -25.077
tors. eta vs tors. theta energy: -50.610
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -571.824592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.824592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.003405 (E_RNA)
where:
Base-Base interactions energy: -423.545
where: short stacking energy: -161.970
Base-Backbone interact. energy: -0.626
local terms energy: -147.832217
where:
bonds (distance) C4'-P energy: -22.771
bonds (distance) P-C4' energy: -19.362
flat angles C4'-P-C4' energy: -34.599
flat angles P-C4'-P energy: -25.509
tors. eta vs tors. theta energy: -45.591
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -581.659928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.659928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.764776 (E_RNA)
where:
Base-Base interactions energy: -428.112
where: short stacking energy: -161.769
Base-Backbone interact. energy: -0.001
local terms energy: -154.135570
where:
bonds (distance) C4'-P energy: -27.098
bonds (distance) P-C4' energy: -24.169
flat angles C4'-P-C4' energy: -29.183
flat angles P-C4'-P energy: -24.857
tors. eta vs tors. theta energy: -48.829
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -540.519187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.519187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.062542 (E_RNA)
where:
Base-Base interactions energy: -401.700
where: short stacking energy: -151.359
Base-Backbone interact. energy: -0.599
local terms energy: -138.763141
where:
bonds (distance) C4'-P energy: -22.611
bonds (distance) P-C4' energy: -17.824
flat angles C4'-P-C4' energy: -33.856
flat angles P-C4'-P energy: -19.277
tors. eta vs tors. theta energy: -45.195
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: 8, replica: 7
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -504.017908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.017908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.263108 (E_RNA)
where:
Base-Base interactions energy: -372.967
where: short stacking energy: -138.289
Base-Backbone interact. energy: -0.221
local terms energy: -132.075554
where:
bonds (distance) C4'-P energy: -22.307
bonds (distance) P-C4' energy: -24.807
flat angles C4'-P-C4' energy: -28.253
flat angles P-C4'-P energy: -21.417
tors. eta vs tors. theta energy: -35.292
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: 9, replica: 1
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -556.794828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.794828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.357478 (E_RNA)
where:
Base-Base interactions energy: -408.379
where: short stacking energy: -152.635
Base-Backbone interact. energy: -0.001
local terms energy: -149.911348
where:
bonds (distance) C4'-P energy: -24.200
bonds (distance) P-C4' energy: -30.532
flat angles C4'-P-C4' energy: -25.234
flat angles P-C4'-P energy: -20.749
tors. eta vs tors. theta energy: -49.196
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -503.493846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.493846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.516110 (E_RNA)
where:
Base-Base interactions energy: -384.934
where: short stacking energy: -148.702
Base-Backbone interact. energy: 0.409
local terms energy: -119.990750
where:
bonds (distance) C4'-P energy: -22.165
bonds (distance) P-C4' energy: -20.226
flat angles C4'-P-C4' energy: -25.987
flat angles P-C4'-P energy: -14.099
tors. eta vs tors. theta energy: -37.513
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -610.617215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.617215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.714750 (E_RNA)
where:
Base-Base interactions energy: -451.389
where: short stacking energy: -170.973
Base-Backbone interact. energy: -0.634
local terms energy: -158.692523
where:
bonds (distance) C4'-P energy: -26.720
bonds (distance) P-C4' energy: -29.993
flat angles C4'-P-C4' energy: -33.454
flat angles P-C4'-P energy: -20.839
tors. eta vs tors. theta energy: -47.686
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -594.223151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.223151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.489075 (E_RNA)
where:
Base-Base interactions energy: -439.341
where: short stacking energy: -165.531
Base-Backbone interact. energy: -0.439
local terms energy: -154.709622
where:
bonds (distance) C4'-P energy: -26.150
bonds (distance) P-C4' energy: -29.237
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -23.428
tors. eta vs tors. theta energy: -46.573
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -600.892154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.892154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.145675 (E_RNA)
where:
Base-Base interactions energy: -437.878
where: short stacking energy: -170.668
Base-Backbone interact. energy: -0.632
local terms energy: -162.635173
where:
bonds (distance) C4'-P energy: -21.595
bonds (distance) P-C4' energy: -29.425
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -28.187
tors. eta vs tors. theta energy: -50.671
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -606.234847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.234847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.606679 (E_RNA)
where:
Base-Base interactions energy: -442.030
where: short stacking energy: -167.654
Base-Backbone interact. energy: -0.001
local terms energy: -164.575343
where:
bonds (distance) C4'-P energy: -23.933
bonds (distance) P-C4' energy: -33.935
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -25.349
tors. eta vs tors. theta energy: -51.177
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -593.791612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.791612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.850589 (E_RNA)
where:
Base-Base interactions energy: -439.193
where: short stacking energy: -167.545
Base-Backbone interact. energy: -0.189
local terms energy: -154.468038
where:
bonds (distance) C4'-P energy: -22.418
bonds (distance) P-C4' energy: -29.739
flat angles C4'-P-C4' energy: -31.409
flat angles P-C4'-P energy: -21.434
tors. eta vs tors. theta energy: -49.468
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -551.873100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.873100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.993156 (E_RNA)
where:
Base-Base interactions energy: -411.604
where: short stacking energy: -152.481
Base-Backbone interact. energy: -0.303
local terms energy: -140.085834
where:
bonds (distance) C4'-P energy: -24.163
bonds (distance) P-C4' energy: -27.369
flat angles C4'-P-C4' energy: -27.206
flat angles P-C4'-P energy: -17.908
tors. eta vs tors. theta energy: -43.439
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -509.254829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.254829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.054995 (E_RNA)
where:
Base-Base interactions energy: -383.464
where: short stacking energy: -144.611
Base-Backbone interact. energy: -0.382
local terms energy: -130.224384
where:
bonds (distance) C4'-P energy: -20.435
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -24.862
flat angles P-C4'-P energy: -22.772
tors. eta vs tors. theta energy: -40.648
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -543.749153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.749153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.261972 (E_RNA)
where:
Base-Base interactions energy: -407.522
where: short stacking energy: -154.094
Base-Backbone interact. energy: -0.795
local terms energy: -135.944936
where:
bonds (distance) C4'-P energy: -16.435
bonds (distance) P-C4' energy: -24.387
flat angles C4'-P-C4' energy: -27.960
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -44.971
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: 9, replica: 1
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -561.447170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.447170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.221139 (E_RNA)
where:
Base-Base interactions energy: -415.881
where: short stacking energy: -155.834
Base-Backbone interact. energy: -0.001
local terms energy: -147.970893
where:
bonds (distance) C4'-P energy: -23.584
bonds (distance) P-C4' energy: -26.262
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -47.817
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -505.949049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.949049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.653678 (E_RNA)
where:
Base-Base interactions energy: -381.595
where: short stacking energy: -138.133
Base-Backbone interact. energy: -1.270
local terms energy: -123.788088
where:
bonds (distance) C4'-P energy: -21.111
bonds (distance) P-C4' energy: -15.285
flat angles C4'-P-C4' energy: -31.113
flat angles P-C4'-P energy: -18.705
tors. eta vs tors. theta energy: -37.574
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: 1, replica: 8
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -605.389396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.389396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.448987 (E_RNA)
where:
Base-Base interactions energy: -443.600
where: short stacking energy: -167.256
Base-Backbone interact. energy: -0.001
local terms energy: -161.847835
where:
bonds (distance) C4'-P energy: -23.549
bonds (distance) P-C4' energy: -25.100
flat angles C4'-P-C4' energy: -36.344
flat angles P-C4'-P energy: -27.143
tors. eta vs tors. theta energy: -49.711
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -604.947114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.947114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.187527 (E_RNA)
where:
Base-Base interactions energy: -437.479
where: short stacking energy: -169.260
Base-Backbone interact. energy: -0.450
local terms energy: -168.332724
where:
bonds (distance) C4'-P energy: -28.992
bonds (distance) P-C4' energy: -28.932
flat angles C4'-P-C4' energy: -35.918
flat angles P-C4'-P energy: -21.414
tors. eta vs tors. theta energy: -53.077
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -588.906179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.906179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.643923 (E_RNA)
where:
Base-Base interactions energy: -436.421
where: short stacking energy: -165.665
Base-Backbone interact. energy: -0.378
local terms energy: -152.844804
where:
bonds (distance) C4'-P energy: -28.920
bonds (distance) P-C4' energy: -24.400
flat angles C4'-P-C4' energy: -30.599
flat angles P-C4'-P energy: -23.012
tors. eta vs tors. theta energy: -45.914
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: 9
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -593.021436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.021436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.386722 (E_RNA)
where:
Base-Base interactions energy: -424.806
where: short stacking energy: -167.718
Base-Backbone interact. energy: -0.020
local terms energy: -168.742952
where:
bonds (distance) C4'-P energy: -33.264
bonds (distance) P-C4' energy: -31.915
flat angles C4'-P-C4' energy: -29.733
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -49.677
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -586.293577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.293577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.456200 (E_RNA)
where:
Base-Base interactions energy: -430.275
where: short stacking energy: -163.638
Base-Backbone interact. energy: -0.001
local terms energy: -156.180489
where:
bonds (distance) C4'-P energy: -24.213
bonds (distance) P-C4' energy: -27.487
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -21.984
tors. eta vs tors. theta energy: -51.255
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -527.697792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.697792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.652379 (E_RNA)
where:
Base-Base interactions energy: -384.024
where: short stacking energy: -140.048
Base-Backbone interact. energy: -0.888
local terms energy: -145.740407
where:
bonds (distance) C4'-P energy: -24.028
bonds (distance) P-C4' energy: -34.357
flat angles C4'-P-C4' energy: -29.996
flat angles P-C4'-P energy: -21.500
tors. eta vs tors. theta energy: -35.858
Dist. restrs. and SS energy: 2.955 (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: 10
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -563.700789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.700789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.848850 (E_RNA)
where:
Base-Base interactions energy: -416.685
where: short stacking energy: -155.783
Base-Backbone interact. energy: -0.436
local terms energy: -146.728701
where:
bonds (distance) C4'-P energy: -28.105
bonds (distance) P-C4' energy: -26.114
flat angles C4'-P-C4' energy: -25.260
flat angles P-C4'-P energy: -21.944
tors. eta vs tors. theta energy: -45.306
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -582.409803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.409803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.544517 (E_RNA)
where:
Base-Base interactions energy: -424.652
where: short stacking energy: -159.630
Base-Backbone interact. energy: -0.041
local terms energy: -157.851474
where:
bonds (distance) C4'-P energy: -24.986
bonds (distance) P-C4' energy: -21.258
flat angles C4'-P-C4' energy: -34.503
flat angles P-C4'-P energy: -25.859
tors. eta vs tors. theta energy: -51.246
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -546.968883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.968883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.399417 (E_RNA)
where:
Base-Base interactions energy: -415.307
where: short stacking energy: -156.799
Base-Backbone interact. energy: -1.196
local terms energy: -130.896840
where:
bonds (distance) C4'-P energy: -21.523
bonds (distance) P-C4' energy: -19.587
flat angles C4'-P-C4' energy: -25.315
flat angles P-C4'-P energy: -20.856
tors. eta vs tors. theta energy: -43.616
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -526.929115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.929115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.863296 (E_RNA)
where:
Base-Base interactions energy: -396.774
where: short stacking energy: -145.828
Base-Backbone interact. energy: 1.610
local terms energy: -132.698606
where:
bonds (distance) C4'-P energy: -20.033
bonds (distance) P-C4' energy: -20.734
flat angles C4'-P-C4' energy: -26.992
flat angles P-C4'-P energy: -23.902
tors. eta vs tors. theta energy: -41.038
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: 1, replica: 6
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -607.402009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.402009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.714683 (E_RNA)
where:
Base-Base interactions energy: -447.723
where: short stacking energy: -173.116
Base-Backbone interact. energy: -0.487
local terms energy: -159.504863
where:
bonds (distance) C4'-P energy: -22.873
bonds (distance) P-C4' energy: -28.021
flat angles C4'-P-C4' energy: -33.065
flat angles P-C4'-P energy: -23.790
tors. eta vs tors. theta energy: -51.756
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -599.019720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.019720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.305666 (E_RNA)
where:
Base-Base interactions energy: -444.498
where: short stacking energy: -170.210
Base-Backbone interact. energy: -0.002
local terms energy: -154.805955
where:
bonds (distance) C4'-P energy: -22.389
bonds (distance) P-C4' energy: -27.634
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -49.204
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -581.017090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.017090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.405167 (E_RNA)
where:
Base-Base interactions energy: -432.124
where: short stacking energy: -159.365
Base-Backbone interact. energy: -0.379
local terms energy: -148.901874
where:
bonds (distance) C4'-P energy: -24.357
bonds (distance) P-C4' energy: -26.402
flat angles C4'-P-C4' energy: -31.687
flat angles P-C4'-P energy: -19.600
tors. eta vs tors. theta energy: -46.855
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -585.959333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.959333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.314946 (E_RNA)
where:
Base-Base interactions energy: -428.839
where: short stacking energy: -160.846
Base-Backbone interact. energy: -0.457
local terms energy: -157.019148
where:
bonds (distance) C4'-P energy: -22.793
bonds (distance) P-C4' energy: -35.027
flat angles C4'-P-C4' energy: -27.075
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -48.614
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -584.847994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.847994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.323057 (E_RNA)
where:
Base-Base interactions energy: -425.619
where: short stacking energy: -161.449
Base-Backbone interact. energy: -0.001
local terms energy: -160.255948
where:
bonds (distance) C4'-P energy: -30.855
bonds (distance) P-C4' energy: -25.467
flat angles C4'-P-C4' energy: -31.691
flat angles P-C4'-P energy: -24.451
tors. eta vs tors. theta energy: -47.792
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -526.012655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.012655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.106752 (E_RNA)
where:
Base-Base interactions energy: -399.889
where: short stacking energy: -149.218
Base-Backbone interact. energy: -1.055
local terms energy: -126.161892
where:
bonds (distance) C4'-P energy: -14.726
bonds (distance) P-C4' energy: -25.803
flat angles C4'-P-C4' energy: -30.087
flat angles P-C4'-P energy: -17.342
tors. eta vs tors. theta energy: -38.204
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -570.659743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.659743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.861106 (E_RNA)
where:
Base-Base interactions energy: -424.722
where: short stacking energy: -164.199
Base-Backbone interact. energy: -0.575
local terms energy: -145.812464
where:
bonds (distance) C4'-P energy: -21.391
bonds (distance) P-C4' energy: -29.695
flat angles C4'-P-C4' energy: -26.442
flat angles P-C4'-P energy: -19.321
tors. eta vs tors. theta energy: -48.963
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -547.419544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.419544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.515728 (E_RNA)
where:
Base-Base interactions energy: -408.883
where: short stacking energy: -150.121
Base-Backbone interact. energy: -0.831
local terms energy: -137.801872
where:
bonds (distance) C4'-P energy: -15.724
bonds (distance) P-C4' energy: -29.273
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -19.768
tors. eta vs tors. theta energy: -43.451
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -541.296749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.296749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.538051 (E_RNA)
where:
Base-Base interactions energy: -398.221
where: short stacking energy: -146.253
Base-Backbone interact. energy: -0.671
local terms energy: -142.645940
where:
bonds (distance) C4'-P energy: -31.815
bonds (distance) P-C4' energy: -22.412
flat angles C4'-P-C4' energy: -27.235
flat angles P-C4'-P energy: -20.831
tors. eta vs tors. theta energy: -40.353
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -496.998342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.998342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.876920 (E_RNA)
where:
Base-Base interactions energy: -368.852
where: short stacking energy: -132.753
Base-Backbone interact. energy: 0.431
local terms energy: -132.455941
where:
bonds (distance) C4'-P energy: -17.231
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -29.147
flat angles P-C4'-P energy: -20.546
tors. eta vs tors. theta energy: -36.020
Dist. restrs. and SS energy: 3.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -604.493280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.493280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.615190 (E_RNA)
where:
Base-Base interactions energy: -446.033
where: short stacking energy: -173.044
Base-Backbone interact. energy: -0.001
local terms energy: -158.658968
where:
bonds (distance) C4'-P energy: -28.561
bonds (distance) P-C4' energy: -23.646
flat angles C4'-P-C4' energy: -32.791
flat angles P-C4'-P energy: -25.236
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -609.324708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.324708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.508260 (E_RNA)
where:
Base-Base interactions energy: -443.906
where: short stacking energy: -168.984
Base-Backbone interact. energy: -0.001
local terms energy: -165.601808
where:
bonds (distance) C4'-P energy: -26.160
bonds (distance) P-C4' energy: -32.277
flat angles C4'-P-C4' energy: -32.153
flat angles P-C4'-P energy: -24.488
tors. eta vs tors. theta energy: -50.524
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -582.269430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.269430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.583552 (E_RNA)
where:
Base-Base interactions energy: -432.004
where: short stacking energy: -165.916
Base-Backbone interact. energy: 1.684
local terms energy: -152.263919
where:
bonds (distance) C4'-P energy: -24.712
bonds (distance) P-C4' energy: -28.173
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -23.343
tors. eta vs tors. theta energy: -44.982
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -592.567766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.567766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.029818 (E_RNA)
where:
Base-Base interactions energy: -435.506
where: short stacking energy: -169.101
Base-Backbone interact. energy: -0.000
local terms energy: -157.523744
where:
bonds (distance) C4'-P energy: -24.540
bonds (distance) P-C4' energy: -28.270
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -23.269
tors. eta vs tors. theta energy: -49.199
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -587.404918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.404918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.711236 (E_RNA)
where:
Base-Base interactions energy: -441.907
where: short stacking energy: -166.781
Base-Backbone interact. energy: -0.001
local terms energy: -146.425150
where:
bonds (distance) C4'-P energy: -15.810
bonds (distance) P-C4' energy: -26.926
flat angles C4'-P-C4' energy: -29.186
flat angles P-C4'-P energy: -23.864
tors. eta vs tors. theta energy: -50.639
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -583.657708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.657708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.018200 (E_RNA)
where:
Base-Base interactions energy: -430.087
where: short stacking energy: -167.744
Base-Backbone interact. energy: -0.001
local terms energy: -153.930513
where:
bonds (distance) C4'-P energy: -24.505
bonds (distance) P-C4' energy: -26.318
flat angles C4'-P-C4' energy: -28.933
flat angles P-C4'-P energy: -25.270
tors. eta vs tors. theta energy: -48.904
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: 7, replica: 7
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -520.973253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.973253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.612447 (E_RNA)
where:
Base-Base interactions energy: -391.883
where: short stacking energy: -151.082
Base-Backbone interact. energy: -0.108
local terms energy: -134.621236
where:
bonds (distance) C4'-P energy: -18.628
bonds (distance) P-C4' energy: -26.786
flat angles C4'-P-C4' energy: -32.646
flat angles P-C4'-P energy: -18.752
tors. eta vs tors. theta energy: -37.809
Dist. restrs. and SS energy: 5.639 (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: 2
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -526.784563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.784563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.362370 (E_RNA)
where:
Base-Base interactions energy: -402.344
where: short stacking energy: -151.608
Base-Backbone interact. energy: -0.794
local terms energy: -124.224286
where:
bonds (distance) C4'-P energy: -14.406
bonds (distance) P-C4' energy: -16.498
flat angles C4'-P-C4' energy: -28.858
flat angles P-C4'-P energy: -21.861
tors. eta vs tors. theta energy: -42.602
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: 9, replica: 10
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -532.802122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.802122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.096975 (E_RNA)
where:
Base-Base interactions energy: -404.018
where: short stacking energy: -150.944
Base-Backbone interact. energy: -0.665
local terms energy: -129.258142
where:
bonds (distance) C4'-P energy: -16.585
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -24.284
flat angles P-C4'-P energy: -16.451
tors. eta vs tors. theta energy: -42.505
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -512.999860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.999860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.435533 (E_RNA)
where:
Base-Base interactions energy: -386.957
where: short stacking energy: -136.772
Base-Backbone interact. energy: 1.784
local terms energy: -128.262499
where:
bonds (distance) C4'-P energy: -16.784
bonds (distance) P-C4' energy: -18.719
flat angles C4'-P-C4' energy: -30.307
flat angles P-C4'-P energy: -24.036
tors. eta vs tors. theta energy: -38.417
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -619.056054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.056054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.292789 (E_RNA)
where:
Base-Base interactions energy: -452.100
where: short stacking energy: -172.152
Base-Backbone interact. energy: -0.589
local terms energy: -166.603864
where:
bonds (distance) C4'-P energy: -27.377
bonds (distance) P-C4' energy: -29.106
flat angles C4'-P-C4' energy: -32.086
flat angles P-C4'-P energy: -28.802
tors. eta vs tors. theta energy: -49.234
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: 2, replica: 6
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -614.963615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.963615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.340435 (E_RNA)
where:
Base-Base interactions energy: -446.641
where: short stacking energy: -167.773
Base-Backbone interact. energy: -0.000
local terms energy: -169.090935
where:
bonds (distance) C4'-P energy: -28.691
bonds (distance) P-C4' energy: -33.259
flat angles C4'-P-C4' energy: -33.685
flat angles P-C4'-P energy: -24.885
tors. eta vs tors. theta energy: -48.570
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -608.359568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.359568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.480087 (E_RNA)
where:
Base-Base interactions energy: -442.948
where: short stacking energy: -166.552
Base-Backbone interact. energy: -0.002
local terms energy: -165.529782
where:
bonds (distance) C4'-P energy: -30.434
bonds (distance) P-C4' energy: -26.549
flat angles C4'-P-C4' energy: -33.153
flat angles P-C4'-P energy: -25.305
tors. eta vs tors. theta energy: -50.089
Dist. restrs. and SS energy: 0.121 (S_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: 118
Temperature: 1.050000
Total energy: -581.870323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.870323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.184367 (E_RNA)
where:
Base-Base interactions energy: -427.743
where: short stacking energy: -161.599
Base-Backbone interact. energy: -0.310
local terms energy: -154.826077
where:
bonds (distance) C4'-P energy: -29.737
bonds (distance) P-C4' energy: -25.532
flat angles C4'-P-C4' energy: -30.998
flat angles P-C4'-P energy: -21.292
tors. eta vs tors. theta energy: -47.268
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -595.156333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.156333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.450261 (E_RNA)
where:
Base-Base interactions energy: -430.517
where: short stacking energy: -161.676
Base-Backbone interact. energy: -0.002
local terms energy: -165.659448
where:
bonds (distance) C4'-P energy: -29.400
bonds (distance) P-C4' energy: -30.635
flat angles C4'-P-C4' energy: -31.721
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -50.237
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -586.431522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.431522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.052583 (E_RNA)
where:
Base-Base interactions energy: -430.617
where: short stacking energy: -169.203
Base-Backbone interact. energy: -0.003
local terms energy: -156.432039
where:
bonds (distance) C4'-P energy: -22.999
bonds (distance) P-C4' energy: -26.793
flat angles C4'-P-C4' energy: -34.103
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -49.410
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: 2
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -546.567998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.567998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.052474 (E_RNA)
where:
Base-Base interactions energy: -407.249
where: short stacking energy: -152.015
Base-Backbone interact. energy: -0.602
local terms energy: -139.201769
where:
bonds (distance) C4'-P energy: -18.086
bonds (distance) P-C4' energy: -29.953
flat angles C4'-P-C4' energy: -24.481
flat angles P-C4'-P energy: -23.817
tors. eta vs tors. theta energy: -42.865
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: 8, replica: 7
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -529.560872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.560872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.625511 (E_RNA)
where:
Base-Base interactions energy: -394.464
where: short stacking energy: -144.337
Base-Backbone interact. energy: 0.401
local terms energy: -136.561945
where:
bonds (distance) C4'-P energy: -21.130
bonds (distance) P-C4' energy: -22.852
flat angles C4'-P-C4' energy: -30.104
flat angles P-C4'-P energy: -21.482
tors. eta vs tors. theta energy: -40.994
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: 9, replica: 10
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -536.920866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.920866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.642640 (E_RNA)
where:
Base-Base interactions energy: -386.790
where: short stacking energy: -153.165
Base-Backbone interact. energy: -1.083
local terms energy: -149.770289
where:
bonds (distance) C4'-P energy: -27.208
bonds (distance) P-C4' energy: -30.717
flat angles C4'-P-C4' energy: -32.859
flat angles P-C4'-P energy: -20.451
tors. eta vs tors. theta energy: -38.535
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: 10, replica: 4
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -515.162130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.162130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.387860 (E_RNA)
where:
Base-Base interactions energy: -387.476
where: short stacking energy: -137.808
Base-Backbone interact. energy: 1.583
local terms energy: -129.495653
where:
bonds (distance) C4'-P energy: -23.489
bonds (distance) P-C4' energy: -24.791
flat angles C4'-P-C4' energy: -22.600
flat angles P-C4'-P energy: -20.122
tors. eta vs tors. theta energy: -38.494
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -618.275691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.275691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.384176 (E_RNA)
where:
Base-Base interactions energy: -452.943
where: short stacking energy: -180.595
Base-Backbone interact. energy: -0.280
local terms energy: -165.161478
where:
bonds (distance) C4'-P energy: -31.964
bonds (distance) P-C4' energy: -28.895
flat angles C4'-P-C4' energy: -32.171
flat angles P-C4'-P energy: -25.058
tors. eta vs tors. theta energy: -47.074
Dist. restrs. and SS energy: 0.108 (S_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: 119
Temperature: 0.950000
Total energy: -595.637229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.637229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.721669 (E_RNA)
where:
Base-Base interactions energy: -435.753
where: short stacking energy: -165.901
Base-Backbone interact. energy: -0.001
local terms energy: -159.968168
where:
bonds (distance) C4'-P energy: -26.546
bonds (distance) P-C4' energy: -28.191
flat angles C4'-P-C4' energy: -30.366
flat angles P-C4'-P energy: -25.493
tors. eta vs tors. theta energy: -49.372
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -595.279229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.279229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.092992 (E_RNA)
where:
Base-Base interactions energy: -444.612
where: short stacking energy: -174.460
Base-Backbone interact. energy: -0.003
local terms energy: -151.478140
where:
bonds (distance) C4'-P energy: -18.286
bonds (distance) P-C4' energy: -27.121
flat angles C4'-P-C4' energy: -31.431
flat angles P-C4'-P energy: -24.136
tors. eta vs tors. theta energy: -50.505
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: 9
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -590.110606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.110606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.459678 (E_RNA)
where:
Base-Base interactions energy: -440.207
where: short stacking energy: -168.141
Base-Backbone interact. energy: -0.632
local terms energy: -149.907044
where:
bonds (distance) C4'-P energy: -23.084
bonds (distance) P-C4' energy: -25.161
flat angles C4'-P-C4' energy: -30.374
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -49.241
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -572.236385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.236385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.660506 (E_RNA)
where:
Base-Base interactions energy: -420.134
where: short stacking energy: -158.281
Base-Backbone interact. energy: -0.276
local terms energy: -152.250802
where:
bonds (distance) C4'-P energy: -23.356
bonds (distance) P-C4' energy: -25.865
flat angles C4'-P-C4' energy: -32.430
flat angles P-C4'-P energy: -25.715
tors. eta vs tors. theta energy: -44.885
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: 119
Temperature: 1.150000
Total energy: -579.032369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.032369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.655587 (E_RNA)
where:
Base-Base interactions energy: -423.084
where: short stacking energy: -164.727
Base-Backbone interact. energy: -0.001
local terms energy: -156.571061
where:
bonds (distance) C4'-P energy: -30.557
bonds (distance) P-C4' energy: -23.709
flat angles C4'-P-C4' energy: -30.374
flat angles P-C4'-P energy: -21.123
tors. eta vs tors. theta energy: -50.808
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: 119
Temperature: 1.200000
Total energy: -543.359836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.359836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.624421 (E_RNA)
where:
Base-Base interactions energy: -402.630
where: short stacking energy: -144.445
Base-Backbone interact. energy: -0.320
local terms energy: -140.675215
where:
bonds (distance) C4'-P energy: -19.864
bonds (distance) P-C4' energy: -19.650
flat angles C4'-P-C4' energy: -31.056
flat angles P-C4'-P energy: -26.491
tors. eta vs tors. theta energy: -43.614
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -542.353593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.353593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.640830 (E_RNA)
where:
Base-Base interactions energy: -401.721
where: short stacking energy: -147.217
Base-Backbone interact. energy: -0.017
local terms energy: -140.902917
where:
bonds (distance) C4'-P energy: -29.199
bonds (distance) P-C4' energy: -21.812
flat angles C4'-P-C4' energy: -27.511
flat angles P-C4'-P energy: -20.325
tors. eta vs tors. theta energy: -42.056
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -517.573463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.573463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.148376 (E_RNA)
where:
Base-Base interactions energy: -397.118
where: short stacking energy: -143.075
Base-Backbone interact. energy: -0.694
local terms energy: -120.335936
where:
bonds (distance) C4'-P energy: -17.777
bonds (distance) P-C4' energy: -17.785
flat angles C4'-P-C4' energy: -27.509
flat angles P-C4'-P energy: -19.135
tors. eta vs tors. theta energy: -38.129
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -535.941040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.941040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.672137 (E_RNA)
where:
Base-Base interactions energy: -400.124
where: short stacking energy: -142.260
Base-Backbone interact. energy: 0.416
local terms energy: -136.963994
where:
bonds (distance) C4'-P energy: -31.831
bonds (distance) P-C4' energy: -20.325
flat angles C4'-P-C4' energy: -29.837
flat angles P-C4'-P energy: -18.362
tors. eta vs tors. theta energy: -36.609
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: 1, replica: 3
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -615.727338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.727338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.784656 (E_RNA)
where:
Base-Base interactions energy: -449.144
where: short stacking energy: -169.680
Base-Backbone interact. energy: -0.000
local terms energy: -166.640402
where:
bonds (distance) C4'-P energy: -29.362
bonds (distance) P-C4' energy: -33.157
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -22.482
tors. eta vs tors. theta energy: -48.228
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -603.314381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.314381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.528169 (E_RNA)
where:
Base-Base interactions energy: -436.337
where: short stacking energy: -165.187
Base-Backbone interact. energy: -0.006
local terms energy: -167.185494
where:
bonds (distance) C4'-P energy: -31.870
bonds (distance) P-C4' energy: -28.133
flat angles C4'-P-C4' energy: -33.842
flat angles P-C4'-P energy: -23.445
tors. eta vs tors. theta energy: -49.896
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -590.630222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.630222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.679283 (E_RNA)
where:
Base-Base interactions energy: -434.450
where: short stacking energy: -158.840
Base-Backbone interact. energy: -0.171
local terms energy: -156.058412
where:
bonds (distance) C4'-P energy: -20.182
bonds (distance) P-C4' energy: -33.467
flat angles C4'-P-C4' energy: -32.507
flat angles P-C4'-P energy: -23.924
tors. eta vs tors. theta energy: -45.978
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -588.113818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.113818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.633870 (E_RNA)
where:
Base-Base interactions energy: -434.010
where: short stacking energy: -164.641
Base-Backbone interact. energy: -0.001
local terms energy: -157.372932
where:
bonds (distance) C4'-P energy: -19.730
bonds (distance) P-C4' energy: -28.456
flat angles C4'-P-C4' energy: -31.428
flat angles P-C4'-P energy: -27.263
tors. eta vs tors. theta energy: -50.496
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.749 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -584.686941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.686941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.055935 (E_RNA)
where:
Base-Base interactions energy: -436.542
where: short stacking energy: -164.978
Base-Backbone interact. energy: -0.361
local terms energy: -148.153214
where:
bonds (distance) C4'-P energy: -26.071
bonds (distance) P-C4' energy: -24.030
flat angles C4'-P-C4' energy: -30.970
flat angles P-C4'-P energy: -16.673
tors. eta vs tors. theta energy: -50.409
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: 6, replica: 5
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -558.513507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.513507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.876400 (E_RNA)
where:
Base-Base interactions energy: -410.809
where: short stacking energy: -153.769
Base-Backbone interact. energy: -0.516
local terms energy: -147.551360
where:
bonds (distance) C4'-P energy: -24.010
bonds (distance) P-C4' energy: -25.067
flat angles C4'-P-C4' energy: -28.618
flat angles P-C4'-P energy: -24.757
tors. eta vs tors. theta energy: -45.099
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: 7, replica: 10
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -535.228963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.228963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.389225 (E_RNA)
where:
Base-Base interactions energy: -407.381
where: short stacking energy: -152.734
Base-Backbone interact. energy: -0.138
local terms energy: -127.869600
where:
bonds (distance) C4'-P energy: -19.379
bonds (distance) P-C4' energy: -23.324
flat angles C4'-P-C4' energy: -24.642
flat angles P-C4'-P energy: -14.429
tors. eta vs tors. theta energy: -46.095
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -529.271787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.271787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.114159 (E_RNA)
where:
Base-Base interactions energy: -405.853
where: short stacking energy: -152.558
Base-Backbone interact. energy: -0.650
local terms energy: -123.610953
where:
bonds (distance) C4'-P energy: -15.790
bonds (distance) P-C4' energy: -24.969
flat angles C4'-P-C4' energy: -23.520
flat angles P-C4'-P energy: -18.486
tors. eta vs tors. theta energy: -40.845
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -509.673166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.673166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.497715 (E_RNA)
where:
Base-Base interactions energy: -386.319
where: short stacking energy: -139.090
Base-Backbone interact. energy: -0.354
local terms energy: -123.823885
where:
bonds (distance) C4'-P energy: -17.884
bonds (distance) P-C4' energy: -18.680
flat angles C4'-P-C4' energy: -25.553
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -36.626
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -501.909313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.909313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.170693 (E_RNA)
where:
Base-Base interactions energy: -371.414
where: short stacking energy: -137.059
Base-Backbone interact. energy: 0.811
local terms energy: -131.567800
where:
bonds (distance) C4'-P energy: -27.660
bonds (distance) P-C4' energy: -22.158
flat angles C4'-P-C4' energy: -29.108
flat angles P-C4'-P energy: -14.423
tors. eta vs tors. theta energy: -38.219
Dist. restrs. and SS energy: 0.261 (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: 3
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -606.552558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.552558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.778251 (E_RNA)
where:
Base-Base interactions energy: -441.958
where: short stacking energy: -167.710
Base-Backbone interact. energy: -0.122
local terms energy: -164.810779
where:
bonds (distance) C4'-P energy: -27.871
bonds (distance) P-C4' energy: -30.402
flat angles C4'-P-C4' energy: -30.186
flat angles P-C4'-P energy: -27.679
tors. eta vs tors. theta energy: -48.672
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -606.831896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.831896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.081424 (E_RNA)
where:
Base-Base interactions energy: -447.202
where: short stacking energy: -175.904
Base-Backbone interact. energy: -0.002
local terms energy: -160.767961
where:
bonds (distance) C4'-P energy: -25.897
bonds (distance) P-C4' energy: -29.839
flat angles C4'-P-C4' energy: -34.192
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -48.126
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -609.827263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.827263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.015777 (E_RNA)
where:
Base-Base interactions energy: -447.884
where: short stacking energy: -173.563
Base-Backbone interact. energy: -0.253
local terms energy: -161.878346
where:
bonds (distance) C4'-P energy: -20.527
bonds (distance) P-C4' energy: -31.378
flat angles C4'-P-C4' energy: -34.584
flat angles P-C4'-P energy: -26.533
tors. eta vs tors. theta energy: -48.856
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -583.879762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.879762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.076038 (E_RNA)
where:
Base-Base interactions energy: -430.042
where: short stacking energy: -162.673
Base-Backbone interact. energy: -0.001
local terms energy: -154.033159
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -28.233
flat angles C4'-P-C4' energy: -29.562
flat angles P-C4'-P energy: -20.975
tors. eta vs tors. theta energy: -48.983
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -576.878048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.878048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.185785 (E_RNA)
where:
Base-Base interactions energy: -426.716
where: short stacking energy: -163.984
Base-Backbone interact. energy: -0.002
local terms energy: -150.467518
where:
bonds (distance) C4'-P energy: -25.190
bonds (distance) P-C4' energy: -24.099
flat angles C4'-P-C4' energy: -30.204
flat angles P-C4'-P energy: -20.814
tors. eta vs tors. theta energy: -50.161
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: 6, replica: 5
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -567.895780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.895780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.046548 (E_RNA)
where:
Base-Base interactions energy: -423.722
where: short stacking energy: -162.682
Base-Backbone interact. energy: -0.499
local terms energy: -143.825997
where:
bonds (distance) C4'-P energy: -17.476
bonds (distance) P-C4' energy: -26.927
flat angles C4'-P-C4' energy: -31.464
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -45.313
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -551.334977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.334977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.497274 (E_RNA)
where:
Base-Base interactions energy: -413.938
where: short stacking energy: -150.144
Base-Backbone interact. energy: -0.034
local terms energy: -137.525311
where:
bonds (distance) C4'-P energy: -22.126
bonds (distance) P-C4' energy: -29.950
flat angles C4'-P-C4' energy: -20.720
flat angles P-C4'-P energy: -20.263
tors. eta vs tors. theta energy: -44.466
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -531.230095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.230095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.423261 (E_RNA)
where:
Base-Base interactions energy: -411.368
where: short stacking energy: -150.717
Base-Backbone interact. energy: -0.086
local terms energy: -119.969940
where:
bonds (distance) C4'-P energy: -19.813
bonds (distance) P-C4' energy: -11.190
flat angles C4'-P-C4' energy: -30.398
flat angles P-C4'-P energy: -14.310
tors. eta vs tors. theta energy: -44.258
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -523.729235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.729235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.292843 (E_RNA)
where:
Base-Base interactions energy: -387.591
where: short stacking energy: -141.700
Base-Backbone interact. energy: -0.818
local terms energy: -135.883467
where:
bonds (distance) C4'-P energy: -21.823
bonds (distance) P-C4' energy: -29.329
flat angles C4'-P-C4' energy: -27.204
flat angles P-C4'-P energy: -18.822
tors. eta vs tors. theta energy: -38.705
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: 10, replica: 7
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -512.909300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.909300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.629787 (E_RNA)
where:
Base-Base interactions energy: -390.833
where: short stacking energy: -148.058
Base-Backbone interact. energy: 0.883
local terms energy: -123.680560
where:
bonds (distance) C4'-P energy: -19.011
bonds (distance) P-C4' energy: -22.900
flat angles C4'-P-C4' energy: -20.149
flat angles P-C4'-P energy: -21.193
tors. eta vs tors. theta energy: -40.427
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: 1, replica: 9
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -624.206006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.206006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.714067 (E_RNA)
where:
Base-Base interactions energy: -448.461
where: short stacking energy: -168.657
Base-Backbone interact. energy: -0.123
local terms energy: -176.129502
where:
bonds (distance) C4'-P energy: -32.826
bonds (distance) P-C4' energy: -33.138
flat angles C4'-P-C4' energy: -32.755
flat angles P-C4'-P energy: -28.507
tors. eta vs tors. theta energy: -48.904
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: 2, replica: 3
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -599.202994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.202994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.505230 (E_RNA)
where:
Base-Base interactions energy: -443.201
where: short stacking energy: -171.872
Base-Backbone interact. energy: -0.043
local terms energy: -156.261318
where:
bonds (distance) C4'-P energy: -24.423
bonds (distance) P-C4' energy: -24.484
flat angles C4'-P-C4' energy: -29.524
flat angles P-C4'-P energy: -27.750
tors. eta vs tors. theta energy: -50.080
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -599.619847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.619847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.776826 (E_RNA)
where:
Base-Base interactions energy: -433.488
where: short stacking energy: -167.451
Base-Backbone interact. energy: -0.630
local terms energy: -165.662192
where:
bonds (distance) C4'-P energy: -29.899
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -32.480
flat angles P-C4'-P energy: -26.966
tors. eta vs tors. theta energy: -49.244
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -599.969244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.969244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.346745 (E_RNA)
where:
Base-Base interactions energy: -440.110
where: short stacking energy: -171.346
Base-Backbone interact. energy: -0.004
local terms energy: -160.232723
where:
bonds (distance) C4'-P energy: -22.604
bonds (distance) P-C4' energy: -31.348
flat angles C4'-P-C4' energy: -30.881
flat angles P-C4'-P energy: -25.610
tors. eta vs tors. theta energy: -49.789
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -575.420902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.420902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.865387 (E_RNA)
where:
Base-Base interactions energy: -426.438
where: short stacking energy: -160.622
Base-Backbone interact. energy: -0.247
local terms energy: -149.180219
where:
bonds (distance) C4'-P energy: -24.092
bonds (distance) P-C4' energy: -24.620
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -25.055
tors. eta vs tors. theta energy: -46.036
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -585.112759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.112759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.722806 (E_RNA)
where:
Base-Base interactions energy: -434.270
where: short stacking energy: -167.763
Base-Backbone interact. energy: -0.001
local terms energy: -152.663349
where:
bonds (distance) C4'-P energy: -25.965
bonds (distance) P-C4' energy: -21.538
flat angles C4'-P-C4' energy: -31.202
flat angles P-C4'-P energy: -22.947
tors. eta vs tors. theta energy: -51.011
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -549.108839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.108839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.657991 (E_RNA)
where:
Base-Base interactions energy: -399.366
where: short stacking energy: -140.079
Base-Backbone interact. energy: -0.321
local terms energy: -150.264973
where:
bonds (distance) C4'-P energy: -26.162
bonds (distance) P-C4' energy: -31.478
flat angles C4'-P-C4' energy: -27.002
flat angles P-C4'-P energy: -20.971
tors. eta vs tors. theta energy: -44.652
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -536.921932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.921932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.477646 (E_RNA)
where:
Base-Base interactions energy: -409.777
where: short stacking energy: -156.803
Base-Backbone interact. energy: -0.357
local terms energy: -127.344558
where:
bonds (distance) C4'-P energy: -6.664
bonds (distance) P-C4' energy: -19.846
flat angles C4'-P-C4' energy: -32.120
flat angles P-C4'-P energy: -24.078
tors. eta vs tors. theta energy: -44.637
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: 9, replica: 4
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -517.351451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.351451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.706775 (E_RNA)
where:
Base-Base interactions energy: -387.861
where: short stacking energy: -147.035
Base-Backbone interact. energy: -0.823
local terms energy: -129.023019
where:
bonds (distance) C4'-P energy: -16.726
bonds (distance) P-C4' energy: -29.570
flat angles C4'-P-C4' energy: -26.104
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -36.371
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: 10, replica: 7
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -520.048361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.048361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.407895 (E_RNA)
where:
Base-Base interactions energy: -393.745
where: short stacking energy: -143.558
Base-Backbone interact. energy: 5.882
local terms energy: -132.544483
where:
bonds (distance) C4'-P energy: -26.907
bonds (distance) P-C4' energy: -18.378
flat angles C4'-P-C4' energy: -28.978
flat angles P-C4'-P energy: -17.387
tors. eta vs tors. theta energy: -40.894
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: 1, replica: 9
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -616.660880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.660880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.783212 (E_RNA)
where:
Base-Base interactions energy: -442.365
where: short stacking energy: -170.373
Base-Backbone interact. energy: -0.001
local terms energy: -174.417715
where:
bonds (distance) C4'-P energy: -28.764
bonds (distance) P-C4' energy: -33.097
flat angles C4'-P-C4' energy: -33.907
flat angles P-C4'-P energy: -26.702
tors. eta vs tors. theta energy: -51.947
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -608.777133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.777133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.859251 (E_RNA)
where:
Base-Base interactions energy: -450.583
where: short stacking energy: -171.454
Base-Backbone interact. energy: -0.003
local terms energy: -158.273305
where:
bonds (distance) C4'-P energy: -29.144
bonds (distance) P-C4' energy: -19.143
flat angles C4'-P-C4' energy: -34.947
flat angles P-C4'-P energy: -22.909
tors. eta vs tors. theta energy: -52.130
Dist. restrs. and SS energy: 0.082 (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: 3
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -590.245314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.245314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.502301 (E_RNA)
where:
Base-Base interactions energy: -433.328
where: short stacking energy: -164.162
Base-Backbone interact. energy: -0.004
local terms energy: -157.170096
where:
bonds (distance) C4'-P energy: -24.838
bonds (distance) P-C4' energy: -27.035
flat angles C4'-P-C4' energy: -31.927
flat angles P-C4'-P energy: -23.501
tors. eta vs tors. theta energy: -49.868
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -595.532693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.532693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.751441 (E_RNA)
where:
Base-Base interactions energy: -442.277
where: short stacking energy: -168.732
Base-Backbone interact. energy: -0.001
local terms energy: -156.094739
where:
bonds (distance) C4'-P energy: -23.270
bonds (distance) P-C4' energy: -26.361
flat angles C4'-P-C4' energy: -34.141
flat angles P-C4'-P energy: -24.185
tors. eta vs tors. theta energy: -48.137
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.621 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -578.885391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.885391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.285274 (E_RNA)
where:
Base-Base interactions energy: -431.334
where: short stacking energy: -163.942
Base-Backbone interact. energy: 0.334
local terms energy: -148.284841
where:
bonds (distance) C4'-P energy: -19.214
bonds (distance) P-C4' energy: -25.690
flat angles C4'-P-C4' energy: -33.833
flat angles P-C4'-P energy: -25.184
tors. eta vs tors. theta energy: -44.364
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: 6, replica: 6
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -573.553638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.553638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.819217 (E_RNA)
where:
Base-Base interactions energy: -424.125
where: short stacking energy: -162.759
Base-Backbone interact. energy: -0.002
local terms energy: -149.691731
where:
bonds (distance) C4'-P energy: -20.438
bonds (distance) P-C4' energy: -27.711
flat angles C4'-P-C4' energy: -30.382
flat angles P-C4'-P energy: -21.156
tors. eta vs tors. theta energy: -50.005
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -561.850090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.850090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.593961 (E_RNA)
where:
Base-Base interactions energy: -421.058
where: short stacking energy: -159.266
Base-Backbone interact. energy: 0.958
local terms energy: -142.493948
where:
bonds (distance) C4'-P energy: -27.534
bonds (distance) P-C4' energy: -26.386
flat angles C4'-P-C4' energy: -25.764
flat angles P-C4'-P energy: -15.589
tors. eta vs tors. theta energy: -47.222
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: 8, replica: 4
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -522.595670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.595670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.183155 (E_RNA)
where:
Base-Base interactions energy: -384.327
where: short stacking energy: -140.070
Base-Backbone interact. energy: 2.187
local terms energy: -141.043056
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -25.884
flat angles C4'-P-C4' energy: -28.356
flat angles P-C4'-P energy: -22.772
tors. eta vs tors. theta energy: -37.801
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: 9, replica: 2
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -534.624318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.624318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.852903 (E_RNA)
where:
Base-Base interactions energy: -415.316
where: short stacking energy: -157.548
Base-Backbone interact. energy: -0.327
local terms energy: -119.210496
where:
bonds (distance) C4'-P energy: -15.591
bonds (distance) P-C4' energy: -13.418
flat angles C4'-P-C4' energy: -23.778
flat angles P-C4'-P energy: -24.577
tors. eta vs tors. theta energy: -41.847
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -509.507086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.507086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.696538 (E_RNA)
where:
Base-Base interactions energy: -382.177
where: short stacking energy: -146.390
Base-Backbone interact. energy: -0.179
local terms energy: -130.340298
where:
bonds (distance) C4'-P energy: -21.619
bonds (distance) P-C4' energy: -24.560
flat angles C4'-P-C4' energy: -25.966
flat angles P-C4'-P energy: -19.966
tors. eta vs tors. theta energy: -38.229
Dist. restrs. and SS energy: 3.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -613.805955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.805955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.967532 (E_RNA)
where:
Base-Base interactions energy: -444.249
where: short stacking energy: -171.648
Base-Backbone interact. energy: -0.412
local terms energy: -169.306021
where:
bonds (distance) C4'-P energy: -33.537
bonds (distance) P-C4' energy: -25.918
flat angles C4'-P-C4' energy: -33.705
flat angles P-C4'-P energy: -27.928
tors. eta vs tors. theta energy: -48.219
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -609.762698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.762698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.107145 (E_RNA)
where:
Base-Base interactions energy: -446.285
where: short stacking energy: -169.835
Base-Backbone interact. energy: -0.001
local terms energy: -163.821205
where:
bonds (distance) C4'-P energy: -27.951
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -35.055
flat angles P-C4'-P energy: -24.577
tors. eta vs tors. theta energy: -50.103
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: 8
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -596.174441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.174441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.388627 (E_RNA)
where:
Base-Base interactions energy: -436.693
where: short stacking energy: -166.369
Base-Backbone interact. energy: -0.006
local terms energy: -159.689147
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -25.773
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -24.346
tors. eta vs tors. theta energy: -50.285
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -583.644173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.644173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.743840 (E_RNA)
where:
Base-Base interactions energy: -432.739
where: short stacking energy: -164.659
Base-Backbone interact. energy: -0.003
local terms energy: -151.001822
where:
bonds (distance) C4'-P energy: -26.228
bonds (distance) P-C4' energy: -26.036
flat angles C4'-P-C4' energy: -26.748
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -48.321
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -590.676229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.676229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.226411 (E_RNA)
where:
Base-Base interactions energy: -431.666
where: short stacking energy: -166.405
Base-Backbone interact. energy: -0.002
local terms energy: -159.558302
where:
bonds (distance) C4'-P energy: -23.731
bonds (distance) P-C4' energy: -25.880
flat angles C4'-P-C4' energy: -34.040
flat angles P-C4'-P energy: -25.084
tors. eta vs tors. theta energy: -50.824
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: 6, replica: 5
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -556.673611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.673611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.917787 (E_RNA)
where:
Base-Base interactions energy: -408.009
where: short stacking energy: -154.224
Base-Backbone interact. energy: -0.085
local terms energy: -148.823659
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -26.231
flat angles C4'-P-C4' energy: -32.948
flat angles P-C4'-P energy: -20.684
tors. eta vs tors. theta energy: -43.870
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -561.091901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.091901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.355605 (E_RNA)
where:
Base-Base interactions energy: -416.029
where: short stacking energy: -159.839
Base-Backbone interact. energy: -0.186
local terms energy: -145.140686
where:
bonds (distance) C4'-P energy: -29.008
bonds (distance) P-C4' energy: -21.803
flat angles C4'-P-C4' energy: -26.153
flat angles P-C4'-P energy: -22.622
tors. eta vs tors. theta energy: -45.554
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -534.639613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.639613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.141570 (E_RNA)
where:
Base-Base interactions energy: -396.316
where: short stacking energy: -143.791
Base-Backbone interact. energy: -1.396
local terms energy: -137.429475
where:
bonds (distance) C4'-P energy: -24.770
bonds (distance) P-C4' energy: -25.248
flat angles C4'-P-C4' energy: -30.296
flat angles P-C4'-P energy: -16.946
tors. eta vs tors. theta energy: -40.170
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: 9, replica: 7
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -501.915624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.915624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.576082 (E_RNA)
where:
Base-Base interactions energy: -372.462
where: short stacking energy: -139.802
Base-Backbone interact. energy: -0.527
local terms energy: -134.587222
where:
bonds (distance) C4'-P energy: -23.421
bonds (distance) P-C4' energy: -27.477
flat angles C4'-P-C4' energy: -27.562
flat angles P-C4'-P energy: -17.997
tors. eta vs tors. theta energy: -38.130
Dist. restrs. and SS energy: 5.660 (S_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: 124
Temperature: 1.350000
Total energy: -528.470115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.470115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.897567 (E_RNA)
where:
Base-Base interactions energy: -386.720
where: short stacking energy: -140.792
Base-Backbone interact. energy: -0.459
local terms energy: -141.719064
where:
bonds (distance) C4'-P energy: -27.087
bonds (distance) P-C4' energy: -23.427
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -17.215
tors. eta vs tors. theta energy: -43.534
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: 1, replica: 1
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -611.535509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.535509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.605790 (E_RNA)
where:
Base-Base interactions energy: -455.729
where: short stacking energy: -173.865
Base-Backbone interact. energy: -0.000
local terms energy: -155.876573
where:
bonds (distance) C4'-P energy: -18.357
bonds (distance) P-C4' energy: -25.751
flat angles C4'-P-C4' energy: -33.525
flat angles P-C4'-P energy: -28.051
tors. eta vs tors. theta energy: -50.192
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -603.275224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.275224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.381769 (E_RNA)
where:
Base-Base interactions energy: -437.866
where: short stacking energy: -163.499
Base-Backbone interact. energy: -0.300
local terms energy: -165.647041
where:
bonds (distance) C4'-P energy: -28.281
bonds (distance) P-C4' energy: -32.287
flat angles C4'-P-C4' energy: -31.090
flat angles P-C4'-P energy: -23.363
tors. eta vs tors. theta energy: -50.627
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -592.581366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.581366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.055631 (E_RNA)
where:
Base-Base interactions energy: -436.005
where: short stacking energy: -167.523
Base-Backbone interact. energy: -0.157
local terms energy: -159.634617
where:
bonds (distance) C4'-P energy: -21.843
bonds (distance) P-C4' energy: -27.496
flat angles C4'-P-C4' energy: -33.014
flat angles P-C4'-P energy: -26.422
tors. eta vs tors. theta energy: -50.860
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.742 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -595.007968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.007968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.209639 (E_RNA)
where:
Base-Base interactions energy: -436.784
where: short stacking energy: -170.955
Base-Backbone interact. energy: -0.177
local terms energy: -158.248869
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -31.704
flat angles C4'-P-C4' energy: -31.972
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -51.165
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -591.456528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.456528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.577463 (E_RNA)
where:
Base-Base interactions energy: -428.314
where: short stacking energy: -163.882
Base-Backbone interact. energy: -0.290
local terms energy: -162.973304
where:
bonds (distance) C4'-P energy: -26.960
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -33.482
flat angles P-C4'-P energy: -24.961
tors. eta vs tors. theta energy: -51.166
Dist. restrs. and SS energy: 0.121 (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: 10
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -566.617744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.617744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.881363 (E_RNA)
where:
Base-Base interactions energy: -420.914
where: short stacking energy: -156.448
Base-Backbone interact. energy: -0.011
local terms energy: -146.420647
where:
bonds (distance) C4'-P energy: -21.994
bonds (distance) P-C4' energy: -24.792
flat angles C4'-P-C4' energy: -27.996
flat angles P-C4'-P energy: -23.719
tors. eta vs tors. theta energy: -47.920
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -567.160708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.160708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.330810 (E_RNA)
where:
Base-Base interactions energy: -416.231
where: short stacking energy: -155.626
Base-Backbone interact. energy: -0.382
local terms energy: -152.569357
where:
bonds (distance) C4'-P energy: -21.623
bonds (distance) P-C4' energy: -30.332
flat angles C4'-P-C4' energy: -32.747
flat angles P-C4'-P energy: -23.036
tors. eta vs tors. theta energy: -44.832
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -517.821992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.821992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.348218 (E_RNA)
where:
Base-Base interactions energy: -388.717
where: short stacking energy: -143.193
Base-Backbone interact. energy: 0.418
local terms energy: -130.049602
where:
bonds (distance) C4'-P energy: -21.760
bonds (distance) P-C4' energy: -24.810
flat angles C4'-P-C4' energy: -30.705
flat angles P-C4'-P energy: -13.917
tors. eta vs tors. theta energy: -38.857
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -520.049557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.049557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.932696 (E_RNA)
where:
Base-Base interactions energy: -388.423
where: short stacking energy: -141.116
Base-Backbone interact. energy: -0.647
local terms energy: -132.862689
where:
bonds (distance) C4'-P energy: -23.117
bonds (distance) P-C4' energy: -26.021
flat angles C4'-P-C4' energy: -22.740
flat angles P-C4'-P energy: -23.319
tors. eta vs tors. theta energy: -37.666
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: 10, replica: 2
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -526.567712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.567712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.325989 (E_RNA)
where:
Base-Base interactions energy: -392.436
where: short stacking energy: -146.822
Base-Backbone interact. energy: -0.580
local terms energy: -134.310029
where:
bonds (distance) C4'-P energy: -22.452
bonds (distance) P-C4' energy: -22.287
flat angles C4'-P-C4' energy: -31.625
flat angles P-C4'-P energy: -14.008
tors. eta vs tors. theta energy: -43.939
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: 1, replica: 8
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -613.132639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.132639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.271121 (E_RNA)
where:
Base-Base interactions energy: -452.760
where: short stacking energy: -174.131
Base-Backbone interact. energy: 1.046
local terms energy: -162.434096
where:
bonds (distance) C4'-P energy: -25.695
bonds (distance) P-C4' energy: -29.124
flat angles C4'-P-C4' energy: -32.425
flat angles P-C4'-P energy: -24.336
tors. eta vs tors. theta energy: -50.854
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -606.242141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.242141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.521686 (E_RNA)
where:
Base-Base interactions energy: -438.525
where: short stacking energy: -163.072
Base-Backbone interact. energy: -0.000
local terms energy: -167.996132
where:
bonds (distance) C4'-P energy: -30.134
bonds (distance) P-C4' energy: -29.373
flat angles C4'-P-C4' energy: -31.718
flat angles P-C4'-P energy: -25.929
tors. eta vs tors. theta energy: -50.842
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -598.465374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.465374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.600962 (E_RNA)
where:
Base-Base interactions energy: -439.987
where: short stacking energy: -170.449
Base-Backbone interact. energy: -0.002
local terms energy: -158.612039
where:
bonds (distance) C4'-P energy: -22.433
bonds (distance) P-C4' energy: -33.072
flat angles C4'-P-C4' energy: -30.973
flat angles P-C4'-P energy: -24.316
tors. eta vs tors. theta energy: -47.818
Dist. restrs. and SS energy: 0.136 (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: 6
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -590.854127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.854127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.286487 (E_RNA)
where:
Base-Base interactions energy: -431.288
where: short stacking energy: -171.548
Base-Backbone interact. energy: -0.007
local terms energy: -159.991503
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -27.773
flat angles C4'-P-C4' energy: -32.119
flat angles P-C4'-P energy: -24.311
tors. eta vs tors. theta energy: -49.496
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -596.047967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.047967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.601280 (E_RNA)
where:
Base-Base interactions energy: -436.369
where: short stacking energy: -164.280
Base-Backbone interact. energy: -0.000
local terms energy: -160.231787
where:
bonds (distance) C4'-P energy: -27.894
bonds (distance) P-C4' energy: -27.838
flat angles C4'-P-C4' energy: -29.891
flat angles P-C4'-P energy: -25.409
tors. eta vs tors. theta energy: -49.200
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: 10
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -578.468414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.468414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.836153 (E_RNA)
where:
Base-Base interactions energy: -434.233
where: short stacking energy: -165.549
Base-Backbone interact. energy: -0.011
local terms energy: -145.377359
where:
bonds (distance) C4'-P energy: -18.374
bonds (distance) P-C4' energy: -31.693
flat angles C4'-P-C4' energy: -26.905
flat angles P-C4'-P energy: -19.404
tors. eta vs tors. theta energy: -49.001
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -560.197500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.197500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.396375 (E_RNA)
where:
Base-Base interactions energy: -412.657
where: short stacking energy: -151.958
Base-Backbone interact. energy: -0.573
local terms energy: -147.166626
where:
bonds (distance) C4'-P energy: -21.182
bonds (distance) P-C4' energy: -28.388
flat angles C4'-P-C4' energy: -31.892
flat angles P-C4'-P energy: -20.057
tors. eta vs tors. theta energy: -45.648
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -527.087230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.087230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.752480 (E_RNA)
where:
Base-Base interactions energy: -404.935
where: short stacking energy: -150.621
Base-Backbone interact. energy: 0.384
local terms energy: -123.200666
where:
bonds (distance) C4'-P energy: -18.274
bonds (distance) P-C4' energy: -18.794
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -14.888
tors. eta vs tors. theta energy: -41.320
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: 2
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -539.290411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.290411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.310831 (E_RNA)
where:
Base-Base interactions energy: -396.922
where: short stacking energy: -147.753
Base-Backbone interact. energy: 0.851
local terms energy: -144.240154
where:
bonds (distance) C4'-P energy: -32.097
bonds (distance) P-C4' energy: -17.701
flat angles C4'-P-C4' energy: -29.605
flat angles P-C4'-P energy: -19.476
tors. eta vs tors. theta energy: -45.361
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -510.170968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.170968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.477398 (E_RNA)
where:
Base-Base interactions energy: -380.855
where: short stacking energy: -133.772
Base-Backbone interact. energy: 4.527
local terms energy: -135.148517
where:
bonds (distance) C4'-P energy: -21.167
bonds (distance) P-C4' energy: -23.656
flat angles C4'-P-C4' energy: -33.070
flat angles P-C4'-P energy: -17.576
tors. eta vs tors. theta energy: -39.681
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -611.036678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.036678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.287541 (E_RNA)
where:
Base-Base interactions energy: -448.897
where: short stacking energy: -173.975
Base-Backbone interact. energy: -0.000
local terms energy: -162.389937
where:
bonds (distance) C4'-P energy: -23.170
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -33.843
flat angles P-C4'-P energy: -25.757
tors. eta vs tors. theta energy: -50.560
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -599.678006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.678006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.837173 (E_RNA)
where:
Base-Base interactions energy: -437.932
where: short stacking energy: -166.753
Base-Backbone interact. energy: -0.002
local terms energy: -163.173032
where:
bonds (distance) C4'-P energy: -28.040
bonds (distance) P-C4' energy: -31.096
flat angles C4'-P-C4' energy: -27.953
flat angles P-C4'-P energy: -26.836
tors. eta vs tors. theta energy: -49.248
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -601.376044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.376044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.522761 (E_RNA)
where:
Base-Base interactions energy: -443.753
where: short stacking energy: -170.888
Base-Backbone interact. energy: -0.001
local terms energy: -159.281449
where:
bonds (distance) C4'-P energy: -17.757
bonds (distance) P-C4' energy: -31.892
flat angles C4'-P-C4' energy: -32.517
flat angles P-C4'-P energy: -25.229
tors. eta vs tors. theta energy: -51.886
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -592.021862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.021862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.123171 (E_RNA)
where:
Base-Base interactions energy: -435.024
where: short stacking energy: -166.493
Base-Backbone interact. energy: -0.044
local terms energy: -157.055666
where:
bonds (distance) C4'-P energy: -29.328
bonds (distance) P-C4' energy: -27.854
flat angles C4'-P-C4' energy: -29.590
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -48.484
Dist. restrs. and SS energy: 0.101 (S_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: 127
Temperature: 1.100000
Total energy: -597.204037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.204037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.282196 (E_RNA)
where:
Base-Base interactions energy: -435.980
where: short stacking energy: -161.529
Base-Backbone interact. energy: -0.005
local terms energy: -161.297882
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -30.269
flat angles C4'-P-C4' energy: -27.605
flat angles P-C4'-P energy: -25.102
tors. eta vs tors. theta energy: -51.673
Dist. restrs. and SS energy: 0.078 (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: 10
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -566.882198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.882198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.556941 (E_RNA)
where:
Base-Base interactions energy: -422.363
where: short stacking energy: -163.465
Base-Backbone interact. energy: -0.224
local terms energy: -145.779627
where:
bonds (distance) C4'-P energy: -24.354
bonds (distance) P-C4' energy: -24.976
flat angles C4'-P-C4' energy: -26.838
flat angles P-C4'-P energy: -20.312
tors. eta vs tors. theta energy: -49.301
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -551.082613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.082613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.380089 (E_RNA)
where:
Base-Base interactions energy: -409.292
where: short stacking energy: -154.416
Base-Backbone interact. energy: 0.428
local terms energy: -142.516481
where:
bonds (distance) C4'-P energy: -26.793
bonds (distance) P-C4' energy: -20.936
flat angles C4'-P-C4' energy: -26.395
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -44.066
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -550.935095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.935095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.044977 (E_RNA)
where:
Base-Base interactions energy: -400.806
where: short stacking energy: -146.815
Base-Backbone interact. energy: -0.590
local terms energy: -149.648505
where:
bonds (distance) C4'-P energy: -23.266
bonds (distance) P-C4' energy: -26.564
flat angles C4'-P-C4' energy: -33.175
flat angles P-C4'-P energy: -22.108
tors. eta vs tors. theta energy: -44.535
Dist. restrs. and SS energy: 0.110 (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: 7
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -516.637779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.637779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.640091 (E_RNA)
where:
Base-Base interactions energy: -390.588
where: short stacking energy: -141.633
Base-Backbone interact. energy: -0.656
local terms energy: -126.396445
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -25.653
flat angles C4'-P-C4' energy: -27.239
flat angles P-C4'-P energy: -18.792
tors. eta vs tors. theta energy: -37.480
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: 10, replica: 4
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -498.787145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.787145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.054107 (E_RNA)
where:
Base-Base interactions energy: -377.891
where: short stacking energy: -131.620
Base-Backbone interact. energy: 2.242
local terms energy: -123.405430
where:
bonds (distance) C4'-P energy: -20.650
bonds (distance) P-C4' energy: -18.368
flat angles C4'-P-C4' energy: -27.063
flat angles P-C4'-P energy: -19.369
tors. eta vs tors. theta energy: -37.955
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: 1, replica: 1
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -621.944921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.944921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.112824 (E_RNA)
where:
Base-Base interactions energy: -461.839
where: short stacking energy: -177.539
Base-Backbone interact. energy: -0.122
local terms energy: -161.375133
where:
bonds (distance) C4'-P energy: -27.787
bonds (distance) P-C4' energy: -22.952
flat angles C4'-P-C4' energy: -32.081
flat angles P-C4'-P energy: -26.580
tors. eta vs tors. theta energy: -51.976
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -604.701520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.701520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.866483 (E_RNA)
where:
Base-Base interactions energy: -446.477
where: short stacking energy: -171.066
Base-Backbone interact. energy: -0.130
local terms energy: -159.412710
where:
bonds (distance) C4'-P energy: -23.676
bonds (distance) P-C4' energy: -29.885
flat angles C4'-P-C4' energy: -31.090
flat angles P-C4'-P energy: -25.481
tors. eta vs tors. theta energy: -49.282
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -600.422292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.422292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.785010 (E_RNA)
where:
Base-Base interactions energy: -436.867
where: short stacking energy: -165.788
Base-Backbone interact. energy: -0.000
local terms energy: -163.918035
where:
bonds (distance) C4'-P energy: -27.857
bonds (distance) P-C4' energy: -27.536
flat angles C4'-P-C4' energy: -31.952
flat angles P-C4'-P energy: -28.589
tors. eta vs tors. theta energy: -47.984
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -587.305530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.305530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.730923 (E_RNA)
where:
Base-Base interactions energy: -447.218
where: short stacking energy: -171.750
Base-Backbone interact. energy: -0.290
local terms energy: -144.417679
where:
bonds (distance) C4'-P energy: -20.533
bonds (distance) P-C4' energy: -18.922
flat angles C4'-P-C4' energy: -33.312
flat angles P-C4'-P energy: -20.150
tors. eta vs tors. theta energy: -51.500
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.195 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -576.545900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.545900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.672893 (E_RNA)
where:
Base-Base interactions energy: -433.020
where: short stacking energy: -159.460
Base-Backbone interact. energy: -0.018
local terms energy: -144.763839
where:
bonds (distance) C4'-P energy: -23.375
bonds (distance) P-C4' energy: -26.810
flat angles C4'-P-C4' energy: -25.783
flat angles P-C4'-P energy: -20.611
tors. eta vs tors. theta energy: -48.184
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -580.489575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.489575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.830757 (E_RNA)
where:
Base-Base interactions energy: -427.656
where: short stacking energy: -165.646
Base-Backbone interact. energy: -0.124
local terms energy: -153.050791
where:
bonds (distance) C4'-P energy: -24.128
bonds (distance) P-C4' energy: -25.930
flat angles C4'-P-C4' energy: -31.167
flat angles P-C4'-P energy: -23.962
tors. eta vs tors. theta energy: -47.864
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -555.319151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.319151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.833629 (E_RNA)
where:
Base-Base interactions energy: -415.039
where: short stacking energy: -152.164
Base-Backbone interact. energy: -0.262
local terms energy: -140.532400
where:
bonds (distance) C4'-P energy: -24.031
bonds (distance) P-C4' energy: -21.108
flat angles C4'-P-C4' energy: -26.220
flat angles P-C4'-P energy: -24.022
tors. eta vs tors. theta energy: -45.151
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -557.004065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.004065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.198731 (E_RNA)
where:
Base-Base interactions energy: -411.024
where: short stacking energy: -155.104
Base-Backbone interact. energy: -0.343
local terms energy: -147.022465
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -26.731
flat angles C4'-P-C4' energy: -31.893
flat angles P-C4'-P energy: -19.148
tors. eta vs tors. theta energy: -43.607
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -506.401060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.401060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.660831 (E_RNA)
where:
Base-Base interactions energy: -374.232
where: short stacking energy: -137.233
Base-Backbone interact. energy: -0.291
local terms energy: -135.137761
where:
bonds (distance) C4'-P energy: -23.431
bonds (distance) P-C4' energy: -26.966
flat angles C4'-P-C4' energy: -27.943
flat angles P-C4'-P energy: -17.181
tors. eta vs tors. theta energy: -39.617
Dist. restrs. and SS energy: 3.260 (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: 7
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -500.393056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.393056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.333389 (E_RNA)
where:
Base-Base interactions energy: -370.720
where: short stacking energy: -139.451
Base-Backbone interact. energy: -0.555
local terms energy: -134.058724
where:
bonds (distance) C4'-P energy: -22.006
bonds (distance) P-C4' energy: -22.041
flat angles C4'-P-C4' energy: -29.158
flat angles P-C4'-P energy: -20.790
tors. eta vs tors. theta energy: -40.063
Dist. restrs. and SS energy: 4.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -618.695289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.695289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.740899 (E_RNA)
where:
Base-Base interactions energy: -445.562
where: short stacking energy: -169.267
Base-Backbone interact. energy: -0.360
local terms energy: -172.819106
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -34.730
flat angles C4'-P-C4' energy: -34.584
flat angles P-C4'-P energy: -26.483
tors. eta vs tors. theta energy: -49.790
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -605.512349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.512349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.629826 (E_RNA)
where:
Base-Base interactions energy: -452.699
where: short stacking energy: -174.179
Base-Backbone interact. energy: -0.001
local terms energy: -152.929947
where:
bonds (distance) C4'-P energy: -20.819
bonds (distance) P-C4' energy: -22.970
flat angles C4'-P-C4' energy: -32.052
flat angles P-C4'-P energy: -26.115
tors. eta vs tors. theta energy: -50.974
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -595.619002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.619002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.945287 (E_RNA)
where:
Base-Base interactions energy: -436.608
where: short stacking energy: -166.971
Base-Backbone interact. energy: -0.156
local terms energy: -159.812728
where:
bonds (distance) C4'-P energy: -29.169
bonds (distance) P-C4' energy: -28.237
flat angles C4'-P-C4' energy: -29.371
flat angles P-C4'-P energy: -22.437
tors. eta vs tors. theta energy: -50.599
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -584.591770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.591770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.959745 (E_RNA)
where:
Base-Base interactions energy: -431.271
where: short stacking energy: -162.173
Base-Backbone interact. energy: -0.124
local terms energy: -154.528813
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -24.084
flat angles C4'-P-C4' energy: -31.710
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -49.382
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -588.297801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.297801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.814270 (E_RNA)
where:
Base-Base interactions energy: -432.350
where: short stacking energy: -167.356
Base-Backbone interact. energy: -0.156
local terms energy: -156.670444
where:
bonds (distance) C4'-P energy: -20.531
bonds (distance) P-C4' energy: -29.278
flat angles C4'-P-C4' energy: -33.454
flat angles P-C4'-P energy: -21.899
tors. eta vs tors. theta energy: -51.508
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -554.448611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.448611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.776025 (E_RNA)
where:
Base-Base interactions energy: -411.520
where: short stacking energy: -150.749
Base-Backbone interact. energy: -0.013
local terms energy: -143.242828
where:
bonds (distance) C4'-P energy: -24.628
bonds (distance) P-C4' energy: -20.568
flat angles C4'-P-C4' energy: -31.147
flat angles P-C4'-P energy: -22.558
tors. eta vs tors. theta energy: -44.342
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -577.375961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.375961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.806242 (E_RNA)
where:
Base-Base interactions energy: -431.529
where: short stacking energy: -162.138
Base-Backbone interact. energy: -0.000
local terms energy: -146.277136
where:
bonds (distance) C4'-P energy: -20.063
bonds (distance) P-C4' energy: -27.704
flat angles C4'-P-C4' energy: -28.515
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -47.827
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -529.442611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.442611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.093889 (E_RNA)
where:
Base-Base interactions energy: -399.540
where: short stacking energy: -147.334
Base-Backbone interact. energy: 1.021
local terms energy: -131.574324
where:
bonds (distance) C4'-P energy: -22.508
bonds (distance) P-C4' energy: -24.257
flat angles C4'-P-C4' energy: -30.823
flat angles P-C4'-P energy: -15.206
tors. eta vs tors. theta energy: -38.780
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: 9, replica: 5
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -544.148687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.148687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.009830 (E_RNA)
where:
Base-Base interactions energy: -408.300
where: short stacking energy: -150.895
Base-Backbone interact. energy: -0.260
local terms energy: -136.651510
where:
bonds (distance) C4'-P energy: -18.372
bonds (distance) P-C4' energy: -27.882
flat angles C4'-P-C4' energy: -26.072
flat angles P-C4'-P energy: -18.196
tors. eta vs tors. theta energy: -46.130
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -521.016876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.016876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.275569 (E_RNA)
where:
Base-Base interactions energy: -385.110
where: short stacking energy: -141.483
Base-Backbone interact. energy: -2.692
local terms energy: -134.473636
where:
bonds (distance) C4'-P energy: -23.797
bonds (distance) P-C4' energy: -20.963
flat angles C4'-P-C4' energy: -31.031
flat angles P-C4'-P energy: -21.155
tors. eta vs tors. theta energy: -37.529
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -607.104674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.104674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.297699 (E_RNA)
where:
Base-Base interactions energy: -442.472
where: short stacking energy: -163.357
Base-Backbone interact. energy: -0.001
local terms energy: -164.824814
where:
bonds (distance) C4'-P energy: -24.447
bonds (distance) P-C4' energy: -29.399
flat angles C4'-P-C4' energy: -34.916
flat angles P-C4'-P energy: -24.771
tors. eta vs tors. theta energy: -51.292
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -610.478180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.478180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.848556 (E_RNA)
where:
Base-Base interactions energy: -444.123
where: short stacking energy: -171.130
Base-Backbone interact. energy: -0.125
local terms energy: -166.600654
where:
bonds (distance) C4'-P energy: -22.357
bonds (distance) P-C4' energy: -32.377
flat angles C4'-P-C4' energy: -36.420
flat angles P-C4'-P energy: -24.667
tors. eta vs tors. theta energy: -50.780
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: 3, replica: 10
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -595.108853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.108853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.409267 (E_RNA)
where:
Base-Base interactions energy: -437.555
where: short stacking energy: -164.708
Base-Backbone interact. energy: -0.002
local terms energy: -158.104809
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -26.032
flat angles C4'-P-C4' energy: -32.322
flat angles P-C4'-P energy: -23.724
tors. eta vs tors. theta energy: -50.633
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -589.304406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.304406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.894210 (E_RNA)
where:
Base-Base interactions energy: -433.933
where: short stacking energy: -169.671
Base-Backbone interact. energy: -0.006
local terms energy: -155.956003
where:
bonds (distance) C4'-P energy: -22.112
bonds (distance) P-C4' energy: -26.908
flat angles C4'-P-C4' energy: -32.407
flat angles P-C4'-P energy: -23.356
tors. eta vs tors. theta energy: -51.173
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -595.762697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.762697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.123626 (E_RNA)
where:
Base-Base interactions energy: -434.135
where: short stacking energy: -170.163
Base-Backbone interact. energy: -0.005
local terms energy: -161.983680
where:
bonds (distance) C4'-P energy: -28.976
bonds (distance) P-C4' energy: -27.975
flat angles C4'-P-C4' energy: -33.349
flat angles P-C4'-P energy: -22.203
tors. eta vs tors. theta energy: -49.482
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -559.249325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.249325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.686166 (E_RNA)
where:
Base-Base interactions energy: -413.928
where: short stacking energy: -152.905
Base-Backbone interact. energy: -0.883
local terms energy: -144.875519
where:
bonds (distance) C4'-P energy: -21.711
bonds (distance) P-C4' energy: -25.293
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -18.705
tors. eta vs tors. theta energy: -47.167
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -565.329409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.329409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.568183 (E_RNA)
where:
Base-Base interactions energy: -421.263
where: short stacking energy: -159.705
Base-Backbone interact. energy: -0.316
local terms energy: -143.989548
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -19.899
flat angles C4'-P-C4' energy: -32.687
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -48.306
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -516.415854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.415854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.288372 (E_RNA)
where:
Base-Base interactions energy: -380.531
where: short stacking energy: -137.091
Base-Backbone interact. energy: 0.087
local terms energy: -136.844586
where:
bonds (distance) C4'-P energy: -19.449
bonds (distance) P-C4' energy: -26.812
flat angles C4'-P-C4' energy: -29.657
flat angles P-C4'-P energy: -22.366
tors. eta vs tors. theta energy: -38.561
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: 9, replica: 5
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -523.461918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.461918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.063314 (E_RNA)
where:
Base-Base interactions energy: -402.192
where: short stacking energy: -147.308
Base-Backbone interact. energy: -0.876
local terms energy: -121.461078
where:
bonds (distance) C4'-P energy: -24.805
bonds (distance) P-C4' energy: -15.780
flat angles C4'-P-C4' energy: -24.276
flat angles P-C4'-P energy: -14.962
tors. eta vs tors. theta energy: -41.639
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -494.828645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.828645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.031651 (E_RNA)
where:
Base-Base interactions energy: -380.674
where: short stacking energy: -141.736
Base-Backbone interact. energy: -0.386
local terms energy: -115.971548
where:
bonds (distance) C4'-P energy: -11.305
bonds (distance) P-C4' energy: -15.705
flat angles C4'-P-C4' energy: -29.794
flat angles P-C4'-P energy: -21.308
tors. eta vs tors. theta energy: -37.860
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: 1, replica: 3
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -609.263084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.263084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.369350 (E_RNA)
where:
Base-Base interactions energy: -444.571
where: short stacking energy: -169.363
Base-Backbone interact. energy: -0.123
local terms energy: -164.821586
where:
bonds (distance) C4'-P energy: -30.036
bonds (distance) P-C4' energy: -28.541
flat angles C4'-P-C4' energy: -32.432
flat angles P-C4'-P energy: -25.060
tors. eta vs tors. theta energy: -48.752
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -597.350480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.350480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.441265 (E_RNA)
where:
Base-Base interactions energy: -437.049
where: short stacking energy: -165.590
Base-Backbone interact. energy: -0.294
local terms energy: -160.098160
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -28.596
flat angles P-C4'-P energy: -26.253
tors. eta vs tors. theta energy: -48.025
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -603.790816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.790816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.879595 (E_RNA)
where:
Base-Base interactions energy: -445.590
where: short stacking energy: -167.678
Base-Backbone interact. energy: -0.001
local terms energy: -158.288180
where:
bonds (distance) C4'-P energy: -25.988
bonds (distance) P-C4' energy: -21.547
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -27.002
tors. eta vs tors. theta energy: -51.307
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -588.638807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.638807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.054330 (E_RNA)
where:
Base-Base interactions energy: -440.275
where: short stacking energy: -170.821
Base-Backbone interact. energy: -0.575
local terms energy: -148.600686
where:
bonds (distance) C4'-P energy: -26.482
bonds (distance) P-C4' energy: -15.838
flat angles C4'-P-C4' energy: -30.170
flat angles P-C4'-P energy: -25.189
tors. eta vs tors. theta energy: -50.922
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -577.631621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.631621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.946915 (E_RNA)
where:
Base-Base interactions energy: -431.833
where: short stacking energy: -162.346
Base-Backbone interact. energy: -0.002
local terms energy: -146.111920
where:
bonds (distance) C4'-P energy: -21.491
bonds (distance) P-C4' energy: -25.464
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -18.964
tors. eta vs tors. theta energy: -48.018
Dist. restrs. and SS energy: 0.315 (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: 6
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -576.107860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.107860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.365074 (E_RNA)
where:
Base-Base interactions energy: -419.642
where: short stacking energy: -160.162
Base-Backbone interact. energy: -0.018
local terms energy: -156.705297
where:
bonds (distance) C4'-P energy: -28.777
bonds (distance) P-C4' energy: -27.972
flat angles C4'-P-C4' energy: -27.541
flat angles P-C4'-P energy: -22.719
tors. eta vs tors. theta energy: -49.696
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -550.892034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.892034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.373356 (E_RNA)
where:
Base-Base interactions energy: -411.783
where: short stacking energy: -155.938
Base-Backbone interact. energy: 1.673
local terms energy: -141.262974
where:
bonds (distance) C4'-P energy: -21.522
bonds (distance) P-C4' energy: -21.159
flat angles C4'-P-C4' energy: -29.663
flat angles P-C4'-P energy: -22.550
tors. eta vs tors. theta energy: -46.369
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -525.341285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.341285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.796131 (E_RNA)
where:
Base-Base interactions energy: -393.657
where: short stacking energy: -144.291
Base-Backbone interact. energy: -0.852
local terms energy: -136.115587
where:
bonds (distance) C4'-P energy: -17.570
bonds (distance) P-C4' energy: -26.517
flat angles C4'-P-C4' energy: -32.974
flat angles P-C4'-P energy: -16.610
tors. eta vs tors. theta energy: -42.445
Dist. restrs. and SS energy: 4.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -510.165442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.165442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.687696 (E_RNA)
where:
Base-Base interactions energy: -392.774
where: short stacking energy: -145.213
Base-Backbone interact. energy: 3.732
local terms energy: -121.646184
where:
bonds (distance) C4'-P energy: -19.603
bonds (distance) P-C4' energy: -24.898
flat angles C4'-P-C4' energy: -22.327
flat angles P-C4'-P energy: -19.680
tors. eta vs tors. theta energy: -35.138
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: 10, replica: 7
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -510.154281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.154281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.579885 (E_RNA)
where:
Base-Base interactions energy: -372.271
where: short stacking energy: -132.409
Base-Backbone interact. energy: 0.351
local terms energy: -138.660293
where:
bonds (distance) C4'-P energy: -27.632
bonds (distance) P-C4' energy: -18.825
flat angles C4'-P-C4' energy: -28.062
flat angles P-C4'-P energy: -24.564
tors. eta vs tors. theta energy: -39.577
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -605.853501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.853501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.062702 (E_RNA)
where:
Base-Base interactions energy: -437.063
where: short stacking energy: -167.319
Base-Backbone interact. energy: -0.000
local terms energy: -168.998891
where:
bonds (distance) C4'-P energy: -27.256
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -34.352
flat angles P-C4'-P energy: -28.737
tors. eta vs tors. theta energy: -49.474
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -600.233538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.233538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.346135 (E_RNA)
where:
Base-Base interactions energy: -440.070
where: short stacking energy: -165.803
Base-Backbone interact. energy: -0.166
local terms energy: -160.915500
where:
bonds (distance) C4'-P energy: -28.241
bonds (distance) P-C4' energy: -29.517
flat angles C4'-P-C4' energy: -31.056
flat angles P-C4'-P energy: -23.301
tors. eta vs tors. theta energy: -48.801
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -609.263180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.263180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.332546 (E_RNA)
where:
Base-Base interactions energy: -443.864
where: short stacking energy: -172.348
Base-Backbone interact. energy: -0.000
local terms energy: -165.468066
where:
bonds (distance) C4'-P energy: -25.626
bonds (distance) P-C4' energy: -28.579
flat angles C4'-P-C4' energy: -36.033
flat angles P-C4'-P energy: -24.919
tors. eta vs tors. theta energy: -50.310
Dist. restrs. and SS energy: 0.069 (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: 9
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -593.115263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.115263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.454531 (E_RNA)
where:
Base-Base interactions energy: -435.505
where: short stacking energy: -167.200
Base-Backbone interact. energy: -0.000
local terms energy: -158.755731
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -28.320
flat angles C4'-P-C4' energy: -29.619
flat angles P-C4'-P energy: -25.078
tors. eta vs tors. theta energy: -48.556
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -596.872996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.872996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.042021 (E_RNA)
where:
Base-Base interactions energy: -441.131
where: short stacking energy: -164.580
Base-Backbone interact. energy: -0.002
local terms energy: -155.909207
where:
bonds (distance) C4'-P energy: -25.514
bonds (distance) P-C4' energy: -24.958
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -24.676
tors. eta vs tors. theta energy: -49.366
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -577.247159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.247159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.508100 (E_RNA)
where:
Base-Base interactions energy: -426.919
where: short stacking energy: -160.650
Base-Backbone interact. energy: -0.000
local terms energy: -150.588870
where:
bonds (distance) C4'-P energy: -17.959
bonds (distance) P-C4' energy: -28.187
flat angles C4'-P-C4' energy: -31.260
flat angles P-C4'-P energy: -24.804
tors. eta vs tors. theta energy: -48.379
Dist. restrs. and SS energy: 0.261 (S_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: 132
Temperature: 1.200000
Total energy: -538.448068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.448068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.601021 (E_RNA)
where:
Base-Base interactions energy: -398.837
where: short stacking energy: -146.380
Base-Backbone interact. energy: -0.421
local terms energy: -139.343133
where:
bonds (distance) C4'-P energy: -21.279
bonds (distance) P-C4' energy: -26.536
flat angles C4'-P-C4' energy: -27.483
flat angles P-C4'-P energy: -20.174
tors. eta vs tors. theta energy: -43.871
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -549.431355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.431355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.546351 (E_RNA)
where:
Base-Base interactions energy: -410.635
where: short stacking energy: -149.155
Base-Backbone interact. energy: -0.335
local terms energy: -138.575567
where:
bonds (distance) C4'-P energy: -25.371
bonds (distance) P-C4' energy: -23.395
flat angles C4'-P-C4' energy: -25.295
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -42.246
Dist. restrs. and SS energy: 0.115 (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: 7
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -521.628393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.628393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.628241 (E_RNA)
where:
Base-Base interactions energy: -388.984
where: short stacking energy: -144.338
Base-Backbone interact. energy: -1.016
local terms energy: -132.627942
where:
bonds (distance) C4'-P energy: -19.722
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -27.783
flat angles P-C4'-P energy: -17.370
tors. eta vs tors. theta energy: -38.808
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -496.573781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.573781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.272522 (E_RNA)
where:
Base-Base interactions energy: -369.771
where: short stacking energy: -132.396
Base-Backbone interact. energy: 1.771
local terms energy: -129.272293
where:
bonds (distance) C4'-P energy: -19.888
bonds (distance) P-C4' energy: -29.133
flat angles C4'-P-C4' energy: -26.260
flat angles P-C4'-P energy: -16.172
tors. eta vs tors. theta energy: -37.818
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: 1, replica: 3
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -607.020642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.020642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.229195 (E_RNA)
where:
Base-Base interactions energy: -449.275
where: short stacking energy: -167.494
Base-Backbone interact. energy: -0.001
local terms energy: -157.953433
where:
bonds (distance) C4'-P energy: -27.408
bonds (distance) P-C4' energy: -27.545
flat angles C4'-P-C4' energy: -30.810
flat angles P-C4'-P energy: -24.259
tors. eta vs tors. theta energy: -47.931
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -603.304819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.304819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.409271 (E_RNA)
where:
Base-Base interactions energy: -452.808
where: short stacking energy: -171.115
Base-Backbone interact. energy: -0.009
local terms energy: -152.891281
where:
bonds (distance) C4'-P energy: -31.452
bonds (distance) P-C4' energy: -18.704
flat angles C4'-P-C4' energy: -34.971
flat angles P-C4'-P energy: -18.552
tors. eta vs tors. theta energy: -49.213
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -603.313797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.313797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.493515 (E_RNA)
where:
Base-Base interactions energy: -447.732
where: short stacking energy: -167.819
Base-Backbone interact. energy: -0.002
local terms energy: -155.759663
where:
bonds (distance) C4'-P energy: -23.832
bonds (distance) P-C4' energy: -22.366
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -27.850
tors. eta vs tors. theta energy: -50.811
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -597.074352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.074352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.457329 (E_RNA)
where:
Base-Base interactions energy: -432.821
where: short stacking energy: -162.160
Base-Backbone interact. energy: -0.001
local terms energy: -164.635902
where:
bonds (distance) C4'-P energy: -31.232
bonds (distance) P-C4' energy: -27.480
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -49.405
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -586.445097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.445097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.524818 (E_RNA)
where:
Base-Base interactions energy: -433.265
where: short stacking energy: -169.105
Base-Backbone interact. energy: -0.067
local terms energy: -154.808009
where:
bonds (distance) C4'-P energy: -27.455
bonds (distance) P-C4' energy: -25.838
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -23.730
tors. eta vs tors. theta energy: -48.686
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -589.873071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.873071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.055708 (E_RNA)
where:
Base-Base interactions energy: -428.878
where: short stacking energy: -159.708
Base-Backbone interact. energy: -0.000
local terms energy: -161.177158
where:
bonds (distance) C4'-P energy: -29.202
bonds (distance) P-C4' energy: -27.925
flat angles C4'-P-C4' energy: -32.344
flat angles P-C4'-P energy: -21.896
tors. eta vs tors. theta energy: -49.811
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -557.001648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.001648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.205994 (E_RNA)
where:
Base-Base interactions energy: -418.608
where: short stacking energy: -150.927
Base-Backbone interact. energy: -0.611
local terms energy: -137.987036
where:
bonds (distance) C4'-P energy: -26.428
bonds (distance) P-C4' energy: -16.712
flat angles C4'-P-C4' energy: -28.154
flat angles P-C4'-P energy: -21.475
tors. eta vs tors. theta energy: -45.218
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -548.817836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.817836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.569679 (E_RNA)
where:
Base-Base interactions energy: -410.128
where: short stacking energy: -155.905
Base-Backbone interact. energy: -0.861
local terms energy: -138.580022
where:
bonds (distance) C4'-P energy: -16.266
bonds (distance) P-C4' energy: -26.692
flat angles C4'-P-C4' energy: -26.012
flat angles P-C4'-P energy: -26.103
tors. eta vs tors. theta energy: -43.507
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: 9, replica: 7
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -522.932169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.932169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.278291 (E_RNA)
where:
Base-Base interactions energy: -389.273
where: short stacking energy: -146.704
Base-Backbone interact. energy: 0.910
local terms energy: -135.915109
where:
bonds (distance) C4'-P energy: -21.205
bonds (distance) P-C4' energy: -24.756
flat angles C4'-P-C4' energy: -30.106
flat angles P-C4'-P energy: -19.878
tors. eta vs tors. theta energy: -39.970
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -500.691059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.691059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.274578 (E_RNA)
where:
Base-Base interactions energy: -374.258
where: short stacking energy: -138.665
Base-Backbone interact. energy: -0.834
local terms energy: -128.182929
where:
bonds (distance) C4'-P energy: -18.456
bonds (distance) P-C4' energy: -22.153
flat angles C4'-P-C4' energy: -26.240
flat angles P-C4'-P energy: -19.682
tors. eta vs tors. theta energy: -41.652
Dist. restrs. and SS energy: 2.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -607.697402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.697402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.786520 (E_RNA)
where:
Base-Base interactions energy: -439.789
where: short stacking energy: -167.805
Base-Backbone interact. energy: -0.001
local terms energy: -167.996695
where:
bonds (distance) C4'-P energy: -25.499
bonds (distance) P-C4' energy: -32.238
flat angles C4'-P-C4' energy: -32.446
flat angles P-C4'-P energy: -27.771
tors. eta vs tors. theta energy: -50.042
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -608.187498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.187498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.307797 (E_RNA)
where:
Base-Base interactions energy: -450.231
where: short stacking energy: -169.516
Base-Backbone interact. energy: -0.001
local terms energy: -158.075683
where:
bonds (distance) C4'-P energy: -24.030
bonds (distance) P-C4' energy: -31.863
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -23.182
tors. eta vs tors. theta energy: -50.475
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -589.597940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.597940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.926551 (E_RNA)
where:
Base-Base interactions energy: -432.158
where: short stacking energy: -166.026
Base-Backbone interact. energy: -0.002
local terms energy: -157.766600
where:
bonds (distance) C4'-P energy: -28.871
bonds (distance) P-C4' energy: -24.705
flat angles C4'-P-C4' energy: -31.168
flat angles P-C4'-P energy: -23.723
tors. eta vs tors. theta energy: -49.300
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -593.278024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.278024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.521907 (E_RNA)
where:
Base-Base interactions energy: -434.617
where: short stacking energy: -166.350
Base-Backbone interact. energy: -0.003
local terms energy: -158.901446
where:
bonds (distance) C4'-P energy: -23.262
bonds (distance) P-C4' energy: -27.383
flat angles C4'-P-C4' energy: -31.489
flat angles P-C4'-P energy: -25.640
tors. eta vs tors. theta energy: -51.127
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -582.400194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.400194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.747747 (E_RNA)
where:
Base-Base interactions energy: -433.663
where: short stacking energy: -169.266
Base-Backbone interact. energy: -0.003
local terms energy: -152.550822
where:
bonds (distance) C4'-P energy: -17.880
bonds (distance) P-C4' energy: -23.391
flat angles C4'-P-C4' energy: -34.753
flat angles P-C4'-P energy: -25.542
tors. eta vs tors. theta energy: -50.986
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.469 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -581.051868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.051868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.466940 (E_RNA)
where:
Base-Base interactions energy: -431.426
where: short stacking energy: -165.744
Base-Backbone interact. energy: -0.002
local terms energy: -150.039170
where:
bonds (distance) C4'-P energy: -25.552
bonds (distance) P-C4' energy: -22.637
flat angles C4'-P-C4' energy: -29.869
flat angles P-C4'-P energy: -22.747
tors. eta vs tors. theta energy: -49.234
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: 5
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -538.307150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.307150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.901646 (E_RNA)
where:
Base-Base interactions energy: -392.320
where: short stacking energy: -146.093
Base-Backbone interact. energy: -0.167
local terms energy: -146.415092
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -23.960
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -17.222
tors. eta vs tors. theta energy: -43.863
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: 8, replica: 2
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -546.995437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.995437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.622871 (E_RNA)
where:
Base-Base interactions energy: -396.836
where: short stacking energy: -155.902
Base-Backbone interact. energy: -0.413
local terms energy: -150.373989
where:
bonds (distance) C4'-P energy: -28.036
bonds (distance) P-C4' energy: -23.776
flat angles C4'-P-C4' energy: -32.697
flat angles P-C4'-P energy: -22.096
tors. eta vs tors. theta energy: -43.768
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: 9, replica: 4
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -511.992237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.992237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.126759 (E_RNA)
where:
Base-Base interactions energy: -390.146
where: short stacking energy: -142.682
Base-Backbone interact. energy: -0.131
local terms energy: -124.849820
where:
bonds (distance) C4'-P energy: -20.615
bonds (distance) P-C4' energy: -25.651
flat angles C4'-P-C4' energy: -22.590
flat angles P-C4'-P energy: -19.932
tors. eta vs tors. theta energy: -36.063
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: 10, replica: 7
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -499.241261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.241261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.215288 (E_RNA)
where:
Base-Base interactions energy: -378.662
where: short stacking energy: -136.489
Base-Backbone interact. energy: 3.274
local terms energy: -124.826780
where:
bonds (distance) C4'-P energy: -18.025
bonds (distance) P-C4' energy: -18.231
flat angles C4'-P-C4' energy: -28.891
flat angles P-C4'-P energy: -22.290
tors. eta vs tors. theta energy: -37.390
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: 10
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -603.188000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.188000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.338711 (E_RNA)
where:
Base-Base interactions energy: -447.558
where: short stacking energy: -171.564
Base-Backbone interact. energy: -0.010
local terms energy: -156.617626
where:
bonds (distance) C4'-P energy: -28.516
bonds (distance) P-C4' energy: -31.414
flat angles C4'-P-C4' energy: -29.392
flat angles P-C4'-P energy: -18.223
tors. eta vs tors. theta energy: -49.073
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -613.388726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.388726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.716031 (E_RNA)
where:
Base-Base interactions energy: -452.566
where: short stacking energy: -178.125
Base-Backbone interact. energy: -0.001
local terms energy: -161.149195
where:
bonds (distance) C4'-P energy: -20.338
bonds (distance) P-C4' energy: -32.389
flat angles C4'-P-C4' energy: -32.098
flat angles P-C4'-P energy: -25.312
tors. eta vs tors. theta energy: -51.012
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -593.892297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.892297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.074438 (E_RNA)
where:
Base-Base interactions energy: -434.565
where: short stacking energy: -163.735
Base-Backbone interact. energy: -0.001
local terms energy: -159.508356
where:
bonds (distance) C4'-P energy: -24.004
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -30.054
flat angles P-C4'-P energy: -26.161
tors. eta vs tors. theta energy: -49.736
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -600.624076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.624076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.931648 (E_RNA)
where:
Base-Base interactions energy: -440.800
where: short stacking energy: -169.411
Base-Backbone interact. energy: -0.001
local terms energy: -160.387940
where:
bonds (distance) C4'-P energy: -27.840
bonds (distance) P-C4' energy: -29.846
flat angles C4'-P-C4' energy: -30.050
flat angles P-C4'-P energy: -23.436
tors. eta vs tors. theta energy: -49.217
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -582.979693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.979693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.443550 (E_RNA)
where:
Base-Base interactions energy: -428.172
where: short stacking energy: -168.309
Base-Backbone interact. energy: -0.002
local terms energy: -155.270405
where:
bonds (distance) C4'-P energy: -24.069
bonds (distance) P-C4' energy: -27.375
flat angles C4'-P-C4' energy: -31.846
flat angles P-C4'-P energy: -23.886
tors. eta vs tors. theta energy: -48.096
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -571.032667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.032667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.274649 (E_RNA)
where:
Base-Base interactions energy: -425.534
where: short stacking energy: -160.577
Base-Backbone interact. energy: -0.002
local terms energy: -145.739260
where:
bonds (distance) C4'-P energy: -26.931
bonds (distance) P-C4' energy: -22.114
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -18.397
tors. eta vs tors. theta energy: -48.185
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -545.819903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.819903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.394560 (E_RNA)
where:
Base-Base interactions energy: -411.460
where: short stacking energy: -155.149
Base-Backbone interact. energy: -0.759
local terms energy: -140.175618
where:
bonds (distance) C4'-P energy: -21.230
bonds (distance) P-C4' energy: -24.331
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -19.950
tors. eta vs tors. theta energy: -44.961
Dist. restrs. and SS energy: 6.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -552.337273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.337273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.444237 (E_RNA)
where:
Base-Base interactions energy: -396.648
where: short stacking energy: -149.512
Base-Backbone interact. energy: -1.129
local terms energy: -155.666786
where:
bonds (distance) C4'-P energy: -26.795
bonds (distance) P-C4' energy: -32.067
flat angles C4'-P-C4' energy: -28.257
flat angles P-C4'-P energy: -26.629
tors. eta vs tors. theta energy: -41.919
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -523.557173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.557173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.890745 (E_RNA)
where:
Base-Base interactions energy: -384.671
where: short stacking energy: -143.728
Base-Backbone interact. energy: -1.069
local terms energy: -138.150542
where:
bonds (distance) C4'-P energy: -18.794
bonds (distance) P-C4' energy: -26.069
flat angles C4'-P-C4' energy: -31.223
flat angles P-C4'-P energy: -21.546
tors. eta vs tors. theta energy: -40.518
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -499.360354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.360354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.271344 (E_RNA)
where:
Base-Base interactions energy: -383.748
where: short stacking energy: -142.842
Base-Backbone interact. energy: 0.569
local terms energy: -117.092798
where:
bonds (distance) C4'-P energy: -13.295
bonds (distance) P-C4' energy: -22.983
flat angles C4'-P-C4' energy: -19.670
flat angles P-C4'-P energy: -19.012
tors. eta vs tors. theta energy: -42.132
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: 1, replica: 10
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -611.897835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.897835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.309360 (E_RNA)
where:
Base-Base interactions energy: -440.206
where: short stacking energy: -167.738
Base-Backbone interact. energy: -0.576
local terms energy: -172.076289
where:
bonds (distance) C4'-P energy: -32.930
bonds (distance) P-C4' energy: -30.541
flat angles C4'-P-C4' energy: -33.029
flat angles P-C4'-P energy: -24.877
tors. eta vs tors. theta energy: -50.699
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -606.606400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.606400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.699879 (E_RNA)
where:
Base-Base interactions energy: -435.953
where: short stacking energy: -163.602
Base-Backbone interact. energy: -0.001
local terms energy: -170.745713
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -33.288
flat angles C4'-P-C4' energy: -33.649
flat angles P-C4'-P energy: -25.443
tors. eta vs tors. theta energy: -52.037
Dist. restrs. and SS energy: 0.093 (S_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: 136
Temperature: 1.000000
Total energy: -589.825369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.825369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.053954 (E_RNA)
where:
Base-Base interactions energy: -436.500
where: short stacking energy: -165.498
Base-Backbone interact. energy: -0.000
local terms energy: -153.553763
where:
bonds (distance) C4'-P energy: -26.144
bonds (distance) P-C4' energy: -27.184
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -19.853
tors. eta vs tors. theta energy: -48.325
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -600.034658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.034658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.293425 (E_RNA)
where:
Base-Base interactions energy: -438.921
where: short stacking energy: -168.265
Base-Backbone interact. energy: -0.001
local terms energy: -161.811866
where:
bonds (distance) C4'-P energy: -23.933
bonds (distance) P-C4' energy: -32.156
flat angles C4'-P-C4' energy: -33.544
flat angles P-C4'-P energy: -20.822
tors. eta vs tors. theta energy: -51.357
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -585.468237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.468237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.655459 (E_RNA)
where:
Base-Base interactions energy: -427.414
where: short stacking energy: -162.793
Base-Backbone interact. energy: -0.001
local terms energy: -158.240963
where:
bonds (distance) C4'-P energy: -29.094
bonds (distance) P-C4' energy: -20.882
flat angles C4'-P-C4' energy: -35.502
flat angles P-C4'-P energy: -22.829
tors. eta vs tors. theta energy: -49.934
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -579.200787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.200787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.706934 (E_RNA)
where:
Base-Base interactions energy: -432.090
where: short stacking energy: -169.979
Base-Backbone interact. energy: -0.002
local terms energy: -147.675281
where:
bonds (distance) C4'-P energy: -29.496
bonds (distance) P-C4' energy: -21.769
flat angles C4'-P-C4' energy: -27.288
flat angles P-C4'-P energy: -21.040
tors. eta vs tors. theta energy: -48.082
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -558.756369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.756369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.986356 (E_RNA)
where:
Base-Base interactions energy: -410.676
where: short stacking energy: -158.267
Base-Backbone interact. energy: -0.344
local terms energy: -147.966505
where:
bonds (distance) C4'-P energy: -23.775
bonds (distance) P-C4' energy: -28.396
flat angles C4'-P-C4' energy: -29.105
flat angles P-C4'-P energy: -22.979
tors. eta vs tors. theta energy: -43.712
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -543.840871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.840871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.721948 (E_RNA)
where:
Base-Base interactions energy: -402.967
where: short stacking energy: -152.070
Base-Backbone interact. energy: 0.810
local terms energy: -142.564605
where:
bonds (distance) C4'-P energy: -26.314
bonds (distance) P-C4' energy: -27.193
flat angles C4'-P-C4' energy: -28.985
flat angles P-C4'-P energy: -19.197
tors. eta vs tors. theta energy: -40.876
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: 9, replica: 7
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -519.854936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.854936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.001335 (E_RNA)
where:
Base-Base interactions energy: -380.185
where: short stacking energy: -136.623
Base-Backbone interact. energy: 5.132
local terms energy: -145.948476
where:
bonds (distance) C4'-P energy: -25.887
bonds (distance) P-C4' energy: -26.817
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -20.888
tors. eta vs tors. theta energy: -41.459
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: 4
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -517.188428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.188428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.981769 (E_RNA)
where:
Base-Base interactions energy: -394.827
where: short stacking energy: -143.968
Base-Backbone interact. energy: -0.056
local terms energy: -123.099179
where:
bonds (distance) C4'-P energy: -9.832
bonds (distance) P-C4' energy: -20.713
flat angles C4'-P-C4' energy: -30.422
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -40.287
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: 1, replica: 10
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -608.716968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.716968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.807103 (E_RNA)
where:
Base-Base interactions energy: -444.216
where: short stacking energy: -167.611
Base-Backbone interact. energy: -0.001
local terms energy: -164.590367
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -31.132
flat angles C4'-P-C4' energy: -34.687
flat angles P-C4'-P energy: -23.410
tors. eta vs tors. theta energy: -48.837
Dist. restrs. and SS energy: 0.090 (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: 1
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -603.618879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.618879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.736229 (E_RNA)
where:
Base-Base interactions energy: -445.422
where: short stacking energy: -172.647
Base-Backbone interact. energy: -0.165
local terms energy: -158.150006
where:
bonds (distance) C4'-P energy: -25.085
bonds (distance) P-C4' energy: -26.131
flat angles C4'-P-C4' energy: -31.636
flat angles P-C4'-P energy: -26.325
tors. eta vs tors. theta energy: -48.973
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -609.590474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.590474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.933537 (E_RNA)
where:
Base-Base interactions energy: -441.871
where: short stacking energy: -169.424
Base-Backbone interact. energy: -0.000
local terms energy: -168.062157
where:
bonds (distance) C4'-P energy: -24.710
bonds (distance) P-C4' energy: -33.193
flat angles C4'-P-C4' energy: -32.429
flat angles P-C4'-P energy: -27.207
tors. eta vs tors. theta energy: -50.523
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -598.812723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.812723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.023276 (E_RNA)
where:
Base-Base interactions energy: -434.540
where: short stacking energy: -162.772
Base-Backbone interact. energy: -0.005
local terms energy: -164.478112
where:
bonds (distance) C4'-P energy: -33.384
bonds (distance) P-C4' energy: -29.621
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -23.454
tors. eta vs tors. theta energy: -47.159
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -584.422853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.422853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.909194 (E_RNA)
where:
Base-Base interactions energy: -432.261
where: short stacking energy: -166.880
Base-Backbone interact. energy: -0.122
local terms energy: -154.590175
where:
bonds (distance) C4'-P energy: -25.539
bonds (distance) P-C4' energy: -21.050
flat angles C4'-P-C4' energy: -33.112
flat angles P-C4'-P energy: -23.302
tors. eta vs tors. theta energy: -51.588
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -577.577277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.577277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.810075 (E_RNA)
where:
Base-Base interactions energy: -425.230
where: short stacking energy: -161.152
Base-Backbone interact. energy: 1.102
local terms energy: -154.388535
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -20.401
flat angles C4'-P-C4' energy: -33.132
flat angles P-C4'-P energy: -26.239
tors. eta vs tors. theta energy: -50.571
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -554.238000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.238000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.587690 (E_RNA)
where:
Base-Base interactions energy: -414.443
where: short stacking energy: -149.763
Base-Backbone interact. energy: -0.876
local terms energy: -139.269202
where:
bonds (distance) C4'-P energy: -22.434
bonds (distance) P-C4' energy: -24.299
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -18.939
tors. eta vs tors. theta energy: -42.767
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: 8, replica: 5
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -516.719569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.719569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.761844 (E_RNA)
where:
Base-Base interactions energy: -390.585
where: short stacking energy: -144.938
Base-Backbone interact. energy: 0.245
local terms energy: -127.421506
where:
bonds (distance) C4'-P energy: -17.602
bonds (distance) P-C4' energy: -22.260
flat angles C4'-P-C4' energy: -27.132
flat angles P-C4'-P energy: -21.644
tors. eta vs tors. theta energy: -38.784
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -514.463972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.463972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.651083 (E_RNA)
where:
Base-Base interactions energy: -380.336
where: short stacking energy: -135.353
Base-Backbone interact. energy: -2.027
local terms energy: -137.288706
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -18.356
flat angles C4'-P-C4' energy: -30.967
flat angles P-C4'-P energy: -21.669
tors. eta vs tors. theta energy: -38.228
Dist. restrs. and SS energy: 5.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -508.258886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.258886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.610899 (E_RNA)
where:
Base-Base interactions energy: -374.788
where: short stacking energy: -145.817
Base-Backbone interact. energy: 0.065
local terms energy: -135.887649
where:
bonds (distance) C4'-P energy: -30.234
bonds (distance) P-C4' energy: -24.383
flat angles C4'-P-C4' energy: -22.468
flat angles P-C4'-P energy: -18.170
tors. eta vs tors. theta energy: -40.632
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: 1, replica: 1
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -616.110525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.110525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.236903 (E_RNA)
where:
Base-Base interactions energy: -451.050
where: short stacking energy: -171.612
Base-Backbone interact. energy: -0.001
local terms energy: -165.185608
where:
bonds (distance) C4'-P energy: -33.695
bonds (distance) P-C4' energy: -30.037
flat angles C4'-P-C4' energy: -29.247
flat angles P-C4'-P energy: -22.852
tors. eta vs tors. theta energy: -49.355
Dist. restrs. and SS energy: 0.126 (S_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: 138
Temperature: 0.950000
Total energy: -606.587075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.587075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.644321 (E_RNA)
where:
Base-Base interactions energy: -436.695
where: short stacking energy: -164.940
Base-Backbone interact. energy: -0.009
local terms energy: -170.448750
where:
bonds (distance) C4'-P energy: -32.841
bonds (distance) P-C4' energy: -28.602
flat angles C4'-P-C4' energy: -33.722
flat angles P-C4'-P energy: -24.339
tors. eta vs tors. theta energy: -50.944
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -596.782664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.782664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.033474 (E_RNA)
where:
Base-Base interactions energy: -433.115
where: short stacking energy: -165.953
Base-Backbone interact. energy: -0.281
local terms energy: -163.637414
where:
bonds (distance) C4'-P energy: -30.241
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -32.630
flat angles P-C4'-P energy: -23.097
tors. eta vs tors. theta energy: -49.792
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -595.998801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.998801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.555394 (E_RNA)
where:
Base-Base interactions energy: -439.194
where: short stacking energy: -166.524
Base-Backbone interact. energy: -0.002
local terms energy: -157.359177
where:
bonds (distance) C4'-P energy: -29.040
bonds (distance) P-C4' energy: -26.228
flat angles C4'-P-C4' energy: -29.958
flat angles P-C4'-P energy: -24.128
tors. eta vs tors. theta energy: -48.005
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -584.833689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.833689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.396649 (E_RNA)
where:
Base-Base interactions energy: -423.050
where: short stacking energy: -164.576
Base-Backbone interact. energy: -0.000
local terms energy: -162.346058
where:
bonds (distance) C4'-P energy: -32.180
bonds (distance) P-C4' energy: -24.123
flat angles C4'-P-C4' energy: -33.403
flat angles P-C4'-P energy: -23.206
tors. eta vs tors. theta energy: -49.433
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: 8
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -579.901540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.901540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.024232 (E_RNA)
where:
Base-Base interactions energy: -436.008
where: short stacking energy: -167.287
Base-Backbone interact. energy: -0.245
local terms energy: -145.498410
where:
bonds (distance) C4'-P energy: -27.299
bonds (distance) P-C4' energy: -14.738
flat angles C4'-P-C4' energy: -32.809
flat angles P-C4'-P energy: -22.577
tors. eta vs tors. theta energy: -48.076
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -547.937827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.937827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.086822 (E_RNA)
where:
Base-Base interactions energy: -410.142
where: short stacking energy: -151.550
Base-Backbone interact. energy: -0.050
local terms energy: -137.895143
where:
bonds (distance) C4'-P energy: -26.405
bonds (distance) P-C4' energy: -23.164
flat angles C4'-P-C4' energy: -22.605
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -45.200
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -532.262748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.262748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.265239 (E_RNA)
where:
Base-Base interactions energy: -392.837
where: short stacking energy: -147.447
Base-Backbone interact. energy: -0.548
local terms energy: -141.879566
where:
bonds (distance) C4'-P energy: -33.839
bonds (distance) P-C4' energy: -18.766
flat angles C4'-P-C4' energy: -26.848
flat angles P-C4'-P energy: -17.046
tors. eta vs tors. theta energy: -45.381
Dist. restrs. and SS energy: 3.002 (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: 4
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -506.310937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.310937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.495555 (E_RNA)
where:
Base-Base interactions energy: -384.022
where: short stacking energy: -143.822
Base-Backbone interact. energy: -0.582
local terms energy: -122.891061
where:
bonds (distance) C4'-P energy: -17.113
bonds (distance) P-C4' energy: -21.973
flat angles C4'-P-C4' energy: -28.860
flat angles P-C4'-P energy: -17.306
tors. eta vs tors. theta energy: -37.639
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -503.478735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.478735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.884653 (E_RNA)
where:
Base-Base interactions energy: -376.244
where: short stacking energy: -135.969
Base-Backbone interact. energy: 1.259
local terms energy: -129.899792
where:
bonds (distance) C4'-P energy: -21.482
bonds (distance) P-C4' energy: -22.120
flat angles C4'-P-C4' energy: -24.849
flat angles P-C4'-P energy: -24.061
tors. eta vs tors. theta energy: -37.388
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: 1, replica: 1
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -607.053966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.053966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.287591 (E_RNA)
where:
Base-Base interactions energy: -441.838
where: short stacking energy: -166.851
Base-Backbone interact. energy: -0.001
local terms energy: -166.548102
where:
bonds (distance) C4'-P energy: -31.603
bonds (distance) P-C4' energy: -25.860
flat angles C4'-P-C4' energy: -32.360
flat angles P-C4'-P energy: -26.732
tors. eta vs tors. theta energy: -49.993
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -610.683283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.683283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.922815 (E_RNA)
where:
Base-Base interactions energy: -445.623
where: short stacking energy: -170.456
Base-Backbone interact. energy: -0.041
local terms energy: -165.258436
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -26.168
flat angles C4'-P-C4' energy: -32.672
flat angles P-C4'-P energy: -25.818
tors. eta vs tors. theta energy: -51.679
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -602.302164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.302164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.816484 (E_RNA)
where:
Base-Base interactions energy: -437.502
where: short stacking energy: -169.143
Base-Backbone interact. energy: -0.011
local terms energy: -165.436935
where:
bonds (distance) C4'-P energy: -26.752
bonds (distance) P-C4' energy: -31.344
flat angles C4'-P-C4' energy: -34.084
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -51.286
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -594.944937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.944937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.192249 (E_RNA)
where:
Base-Base interactions energy: -428.832
where: short stacking energy: -158.441
Base-Backbone interact. energy: -0.435
local terms energy: -165.925004
where:
bonds (distance) C4'-P energy: -25.476
bonds (distance) P-C4' energy: -34.020
flat angles C4'-P-C4' energy: -33.040
flat angles P-C4'-P energy: -25.622
tors. eta vs tors. theta energy: -47.767
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -587.480442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.480442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.940947 (E_RNA)
where:
Base-Base interactions energy: -430.672
where: short stacking energy: -160.168
Base-Backbone interact. energy: -0.009
local terms energy: -157.564951
where:
bonds (distance) C4'-P energy: -23.422
bonds (distance) P-C4' energy: -28.798
flat angles C4'-P-C4' energy: -34.260
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -48.324
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -580.101710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.101710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.466969 (E_RNA)
where:
Base-Base interactions energy: -430.314
where: short stacking energy: -167.960
Base-Backbone interact. energy: -0.296
local terms energy: -150.719186
where:
bonds (distance) C4'-P energy: -21.624
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -34.822
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -48.125
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -559.607477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.607477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.356211 (E_RNA)
where:
Base-Base interactions energy: -415.170
where: short stacking energy: -157.928
Base-Backbone interact. energy: -0.336
local terms energy: -144.850268
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -23.542
flat angles C4'-P-C4' energy: -28.904
flat angles P-C4'-P energy: -21.144
tors. eta vs tors. theta energy: -45.812
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: 139
Temperature: 1.250000
Total energy: -511.932968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.932968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.252130 (E_RNA)
where:
Base-Base interactions energy: -388.237
where: short stacking energy: -146.615
Base-Backbone interact. energy: 1.111
local terms energy: -128.126269
where:
bonds (distance) C4'-P energy: -21.375
bonds (distance) P-C4' energy: -22.938
flat angles C4'-P-C4' energy: -23.443
flat angles P-C4'-P energy: -18.499
tors. eta vs tors. theta energy: -41.871
Dist. restrs. and SS energy: 3.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -534.456961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.456961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.905890 (E_RNA)
where:
Base-Base interactions energy: -396.053
where: short stacking energy: -153.479
Base-Backbone interact. energy: -1.494
local terms energy: -139.178396
where:
bonds (distance) C4'-P energy: -25.319
bonds (distance) P-C4' energy: -14.630
flat angles C4'-P-C4' energy: -29.366
flat angles P-C4'-P energy: -25.698
tors. eta vs tors. theta energy: -44.165
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -482.875496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.875496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.546971 (E_RNA)
where:
Base-Base interactions energy: -366.271
where: short stacking energy: -134.095
Base-Backbone interact. energy: 0.142
local terms energy: -118.417384
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -21.500
flat angles C4'-P-C4' energy: -25.356
flat angles P-C4'-P energy: -9.993
tors. eta vs tors. theta energy: -38.697
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: 1, replica: 6
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -612.021900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.021900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.421265 (E_RNA)
where:
Base-Base interactions energy: -450.822
where: short stacking energy: -171.610
Base-Backbone interact. energy: -0.000
local terms energy: -161.599198
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -26.651
flat angles C4'-P-C4' energy: -32.709
flat angles P-C4'-P energy: -29.152
tors. eta vs tors. theta energy: -50.106
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -610.341339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.341339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.984439 (E_RNA)
where:
Base-Base interactions energy: -449.199
where: short stacking energy: -175.942
Base-Backbone interact. energy: -0.123
local terms energy: -163.340935
where:
bonds (distance) C4'-P energy: -30.865
bonds (distance) P-C4' energy: -30.108
flat angles C4'-P-C4' energy: -27.695
flat angles P-C4'-P energy: -25.301
tors. eta vs tors. theta energy: -49.372
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -605.542750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.542750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.922161 (E_RNA)
where:
Base-Base interactions energy: -450.540
where: short stacking energy: -177.663
Base-Backbone interact. energy: -0.469
local terms energy: -155.298855
where:
bonds (distance) C4'-P energy: -19.138
bonds (distance) P-C4' energy: -25.366
flat angles C4'-P-C4' energy: -35.950
flat angles P-C4'-P energy: -22.968
tors. eta vs tors. theta energy: -51.877
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -589.508146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.508146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.627048 (E_RNA)
where:
Base-Base interactions energy: -443.729
where: short stacking energy: -171.842
Base-Backbone interact. energy: -0.000
local terms energy: -148.272374
where:
bonds (distance) C4'-P energy: -23.903
bonds (distance) P-C4' energy: -14.189
flat angles C4'-P-C4' energy: -37.326
flat angles P-C4'-P energy: -24.841
tors. eta vs tors. theta energy: -48.013
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -581.471455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.471455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.951116 (E_RNA)
where:
Base-Base interactions energy: -421.665
where: short stacking energy: -163.932
Base-Backbone interact. energy: -0.015
local terms energy: -160.270921
where:
bonds (distance) C4'-P energy: -26.555
bonds (distance) P-C4' energy: -27.730
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -51.187
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -574.977527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.977527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.205552 (E_RNA)
where:
Base-Base interactions energy: -426.635
where: short stacking energy: -168.337
Base-Backbone interact. energy: -0.578
local terms energy: -148.229288
where:
bonds (distance) C4'-P energy: -22.903
bonds (distance) P-C4' energy: -27.442
flat angles C4'-P-C4' energy: -28.544
flat angles P-C4'-P energy: -20.706
tors. eta vs tors. theta energy: -48.635
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -513.792001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.792001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.688090 (E_RNA)
where:
Base-Base interactions energy: -385.873
where: short stacking energy: -148.573
Base-Backbone interact. energy: -0.718
local terms energy: -131.096769
where:
bonds (distance) C4'-P energy: -25.420
bonds (distance) P-C4' energy: -28.348
flat angles C4'-P-C4' energy: -24.013
flat angles P-C4'-P energy: -16.914
tors. eta vs tors. theta energy: -36.402
Dist. restrs. and SS energy: 3.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -559.448615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.448615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.082123 (E_RNA)
where:
Base-Base interactions energy: -410.065
where: short stacking energy: -155.998
Base-Backbone interact. energy: -1.012
local terms energy: -149.004581
where:
bonds (distance) C4'-P energy: -25.826
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -31.159
flat angles P-C4'-P energy: -22.132
tors. eta vs tors. theta energy: -42.032
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: 9, replica: 5
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -546.433604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.433604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.854940 (E_RNA)
where:
Base-Base interactions energy: -405.412
where: short stacking energy: -151.570
Base-Backbone interact. energy: -0.806
local terms energy: -140.636688
where:
bonds (distance) C4'-P energy: -23.110
bonds (distance) P-C4' energy: -27.144
flat angles C4'-P-C4' energy: -22.337
flat angles P-C4'-P energy: -24.553
tors. eta vs tors. theta energy: -43.493
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: 10, replica: 7
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -489.547747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.547747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.605819 (E_RNA)
where:
Base-Base interactions energy: -361.258
where: short stacking energy: -130.442
Base-Backbone interact. energy: 1.205
local terms energy: -130.552540
where:
bonds (distance) C4'-P energy: -18.764
bonds (distance) P-C4' energy: -27.299
flat angles C4'-P-C4' energy: -24.793
flat angles P-C4'-P energy: -21.236
tors. eta vs tors. theta energy: -38.460
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: 1, replica: 6
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -607.379050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.379050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.665442 (E_RNA)
where:
Base-Base interactions energy: -445.651
where: short stacking energy: -170.097
Base-Backbone interact. energy: -0.002
local terms energy: -162.012440
where:
bonds (distance) C4'-P energy: -27.192
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -29.274
flat angles P-C4'-P energy: -26.277
tors. eta vs tors. theta energy: -49.617
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -605.815110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.815110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.999395 (E_RNA)
where:
Base-Base interactions energy: -436.340
where: short stacking energy: -171.876
Base-Backbone interact. energy: -0.004
local terms energy: -169.840310
where:
bonds (distance) C4'-P energy: -31.841
bonds (distance) P-C4' energy: -31.814
flat angles C4'-P-C4' energy: -28.219
flat angles P-C4'-P energy: -28.464
tors. eta vs tors. theta energy: -49.503
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -603.798490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.798490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.887695 (E_RNA)
where:
Base-Base interactions energy: -440.511
where: short stacking energy: -164.783
Base-Backbone interact. energy: -0.006
local terms energy: -164.259793
where:
bonds (distance) C4'-P energy: -26.953
bonds (distance) P-C4' energy: -27.277
flat angles C4'-P-C4' energy: -32.025
flat angles P-C4'-P energy: -25.469
tors. eta vs tors. theta energy: -52.536
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -589.703804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.703804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.000246 (E_RNA)
where:
Base-Base interactions energy: -440.381
where: short stacking energy: -165.156
Base-Backbone interact. energy: 0.488
local terms energy: -150.815115
where:
bonds (distance) C4'-P energy: -20.461
bonds (distance) P-C4' energy: -27.371
flat angles C4'-P-C4' energy: -29.792
flat angles P-C4'-P energy: -22.551
tors. eta vs tors. theta energy: -50.639
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -583.635754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.635754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.141103 (E_RNA)
where:
Base-Base interactions energy: -433.106
where: short stacking energy: -165.178
Base-Backbone interact. energy: -0.123
local terms energy: -150.912222
where:
bonds (distance) C4'-P energy: -23.822
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -18.595
tors. eta vs tors. theta energy: -49.742
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: 6, replica: 9
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -581.372012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.372012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.843725 (E_RNA)
where:
Base-Base interactions energy: -430.645
where: short stacking energy: -163.368
Base-Backbone interact. energy: -0.004
local terms energy: -151.195046
where:
bonds (distance) C4'-P energy: -23.013
bonds (distance) P-C4' energy: -25.473
flat angles C4'-P-C4' energy: -29.977
flat angles P-C4'-P energy: -21.982
tors. eta vs tors. theta energy: -50.750
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: 7, replica: 4
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -521.171448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.171448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.183820 (E_RNA)
where:
Base-Base interactions energy: -395.710
where: short stacking energy: -145.159
Base-Backbone interact. energy: 6.135
local terms energy: -132.608740
where:
bonds (distance) C4'-P energy: -19.984
bonds (distance) P-C4' energy: -26.996
flat angles C4'-P-C4' energy: -24.011
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -40.292
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: 8, replica: 5
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -552.623870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.623870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.906039 (E_RNA)
where:
Base-Base interactions energy: -407.986
where: short stacking energy: -151.452
Base-Backbone interact. energy: -0.487
local terms energy: -144.433032
where:
bonds (distance) C4'-P energy: -21.800
bonds (distance) P-C4' energy: -27.963
flat angles C4'-P-C4' energy: -25.671
flat angles P-C4'-P energy: -23.864
tors. eta vs tors. theta energy: -45.135
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -533.371367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.371367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.500354 (E_RNA)
where:
Base-Base interactions energy: -396.239
where: short stacking energy: -146.039
Base-Backbone interact. energy: -0.225
local terms energy: -137.036613
where:
bonds (distance) C4'-P energy: -22.325
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -26.802
flat angles P-C4'-P energy: -15.719
tors. eta vs tors. theta energy: -45.697
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -497.820021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.820021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.064538 (E_RNA)
where:
Base-Base interactions energy: -382.926
where: short stacking energy: -140.877
Base-Backbone interact. energy: 3.210
local terms energy: -119.348176
where:
bonds (distance) C4'-P energy: -19.187
bonds (distance) P-C4' energy: -24.569
flat angles C4'-P-C4' energy: -26.845
flat angles P-C4'-P energy: -11.641
tors. eta vs tors. theta energy: -37.106
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: 1
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -605.695191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.695191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.942665 (E_RNA)
where:
Base-Base interactions energy: -446.571
where: short stacking energy: -171.824
Base-Backbone interact. energy: -0.001
local terms energy: -160.481338
where:
bonds (distance) C4'-P energy: -23.725
bonds (distance) P-C4' energy: -31.002
flat angles C4'-P-C4' energy: -31.565
flat angles P-C4'-P energy: -24.721
tors. eta vs tors. theta energy: -49.467
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -610.587393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.587393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.807757 (E_RNA)
where:
Base-Base interactions energy: -449.006
where: short stacking energy: -172.607
Base-Backbone interact. energy: -0.156
local terms energy: -161.645692
where:
bonds (distance) C4'-P energy: -29.156
bonds (distance) P-C4' energy: -25.440
flat angles C4'-P-C4' energy: -33.622
flat angles P-C4'-P energy: -22.830
tors. eta vs tors. theta energy: -50.597
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -600.131959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.131959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.637157 (E_RNA)
where:
Base-Base interactions energy: -442.998
where: short stacking energy: -170.182
Base-Backbone interact. energy: -0.001
local terms energy: -158.956779
where:
bonds (distance) C4'-P energy: -31.360
bonds (distance) P-C4' energy: -23.267
flat angles C4'-P-C4' energy: -25.885
flat angles P-C4'-P energy: -28.502
tors. eta vs tors. theta energy: -49.944
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -593.251260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.251260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.608241 (E_RNA)
where:
Base-Base interactions energy: -431.823
where: short stacking energy: -165.797
Base-Backbone interact. energy: -0.004
local terms energy: -162.047539
where:
bonds (distance) C4'-P energy: -25.925
bonds (distance) P-C4' energy: -30.675
flat angles C4'-P-C4' energy: -31.973
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -50.840
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -592.379357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.379357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.747150 (E_RNA)
where:
Base-Base interactions energy: -429.399
where: short stacking energy: -166.181
Base-Backbone interact. energy: -0.157
local terms energy: -163.191429
where:
bonds (distance) C4'-P energy: -26.972
bonds (distance) P-C4' energy: -31.595
flat angles C4'-P-C4' energy: -34.229
flat angles P-C4'-P energy: -23.050
tors. eta vs tors. theta energy: -47.345
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -581.562306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.562306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.040819 (E_RNA)
where:
Base-Base interactions energy: -430.174
where: short stacking energy: -165.207
Base-Backbone interact. energy: -0.577
local terms energy: -151.290192
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -22.362
flat angles C4'-P-C4' energy: -33.146
flat angles P-C4'-P energy: -20.066
tors. eta vs tors. theta energy: -49.212
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: 7, replica: 5
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -562.240884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.240884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.479078 (E_RNA)
where:
Base-Base interactions energy: -420.446
where: short stacking energy: -157.115
Base-Backbone interact. energy: -0.576
local terms energy: -141.457414
where:
bonds (distance) C4'-P energy: -27.915
bonds (distance) P-C4' energy: -21.527
flat angles C4'-P-C4' energy: -27.472
flat angles P-C4'-P energy: -19.013
tors. eta vs tors. theta energy: -45.530
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -516.937763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.937763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.560131 (E_RNA)
where:
Base-Base interactions energy: -384.393
where: short stacking energy: -137.025
Base-Backbone interact. energy: -0.227
local terms energy: -132.939556
where:
bonds (distance) C4'-P energy: -24.148
bonds (distance) P-C4' energy: -23.925
flat angles C4'-P-C4' energy: -28.757
flat angles P-C4'-P energy: -16.490
tors. eta vs tors. theta energy: -39.620
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: 9, replica: 7
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -501.416374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.416374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.676815 (E_RNA)
where:
Base-Base interactions energy: -368.452
where: short stacking energy: -144.565
Base-Backbone interact. energy: 4.445
local terms energy: -139.669785
where:
bonds (distance) C4'-P energy: -27.784
bonds (distance) P-C4' energy: -27.428
flat angles C4'-P-C4' energy: -25.018
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -34.958
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: 2
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -534.354158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.354158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.456769 (E_RNA)
where:
Base-Base interactions energy: -405.863
where: short stacking energy: -148.022
Base-Backbone interact. energy: -0.187
local terms energy: -128.406621
where:
bonds (distance) C4'-P energy: -22.227
bonds (distance) P-C4' energy: -16.480
flat angles C4'-P-C4' energy: -28.970
flat angles P-C4'-P energy: -16.767
tors. eta vs tors. theta energy: -43.963
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -611.779914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.779914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.896248 (E_RNA)
where:
Base-Base interactions energy: -448.819
where: short stacking energy: -170.435
Base-Backbone interact. energy: -0.005
local terms energy: -163.203528
where:
bonds (distance) C4'-P energy: -21.570
bonds (distance) P-C4' energy: -25.762
flat angles C4'-P-C4' energy: -36.118
flat angles P-C4'-P energy: -26.796
tors. eta vs tors. theta energy: -52.957
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -602.509399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.509399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.675136 (E_RNA)
where:
Base-Base interactions energy: -444.983
where: short stacking energy: -172.233
Base-Backbone interact. energy: -0.001
local terms energy: -158.937225
where:
bonds (distance) C4'-P energy: -25.424
bonds (distance) P-C4' energy: -22.299
flat angles C4'-P-C4' energy: -34.789
flat angles P-C4'-P energy: -24.127
tors. eta vs tors. theta energy: -52.298
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -602.186285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.186285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.333797 (E_RNA)
where:
Base-Base interactions energy: -445.893
where: short stacking energy: -174.149
Base-Backbone interact. energy: -0.001
local terms energy: -156.440570
where:
bonds (distance) C4'-P energy: -26.947
bonds (distance) P-C4' energy: -27.366
flat angles C4'-P-C4' energy: -32.700
flat angles P-C4'-P energy: -20.395
tors. eta vs tors. theta energy: -49.032
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -592.888095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.888095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.044740 (E_RNA)
where:
Base-Base interactions energy: -430.834
where: short stacking energy: -164.181
Base-Backbone interact. energy: -0.008
local terms energy: -162.202387
where:
bonds (distance) C4'-P energy: -28.789
bonds (distance) P-C4' energy: -29.455
flat angles C4'-P-C4' energy: -29.273
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -51.200
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -604.676166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.676166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.055853 (E_RNA)
where:
Base-Base interactions energy: -446.622
where: short stacking energy: -173.340
Base-Backbone interact. energy: -0.813
local terms energy: -158.291938
where:
bonds (distance) C4'-P energy: -25.779
bonds (distance) P-C4' energy: -26.312
flat angles C4'-P-C4' energy: -34.070
flat angles P-C4'-P energy: -23.265
tors. eta vs tors. theta energy: -48.866
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -568.975544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.975544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.104789 (E_RNA)
where:
Base-Base interactions energy: -433.213
where: short stacking energy: -167.227
Base-Backbone interact. energy: -0.238
local terms energy: -141.683725
where:
bonds (distance) C4'-P energy: -18.178
bonds (distance) P-C4' energy: -23.047
flat angles C4'-P-C4' energy: -27.009
flat angles P-C4'-P energy: -23.266
tors. eta vs tors. theta energy: -50.183
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.030 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -566.623110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.623110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.079645 (E_RNA)
where:
Base-Base interactions energy: -421.989
where: short stacking energy: -158.082
Base-Backbone interact. energy: -1.110
local terms energy: -143.981077
where:
bonds (distance) C4'-P energy: -19.500
bonds (distance) P-C4' energy: -24.211
flat angles C4'-P-C4' energy: -28.621
flat angles P-C4'-P energy: -25.667
tors. eta vs tors. theta energy: -45.982
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -496.665412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.665412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.393496 (E_RNA)
where:
Base-Base interactions energy: -370.373
where: short stacking energy: -131.696
Base-Backbone interact. energy: -1.772
local terms energy: -125.247890
where:
bonds (distance) C4'-P energy: -22.055
bonds (distance) P-C4' energy: -27.553
flat angles C4'-P-C4' energy: -25.011
flat angles P-C4'-P energy: -17.108
tors. eta vs tors. theta energy: -33.522
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: 9, replica: 4
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -531.365044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.365044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.955204 (E_RNA)
where:
Base-Base interactions energy: -395.040
where: short stacking energy: -149.774
Base-Backbone interact. energy: -1.035
local terms energy: -135.879531
where:
bonds (distance) C4'-P energy: -23.148
bonds (distance) P-C4' energy: -21.244
flat angles C4'-P-C4' energy: -31.599
flat angles P-C4'-P energy: -20.076
tors. eta vs tors. theta energy: -39.812
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -523.257431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.257431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.484484 (E_RNA)
where:
Base-Base interactions energy: -386.318
where: short stacking energy: -135.820
Base-Backbone interact. energy: -0.017
local terms energy: -137.149817
where:
bonds (distance) C4'-P energy: -22.459
bonds (distance) P-C4' energy: -25.165
flat angles C4'-P-C4' energy: -28.132
flat angles P-C4'-P energy: -17.282
tors. eta vs tors. theta energy: -44.113
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -603.918912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.918912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.190912 (E_RNA)
where:
Base-Base interactions energy: -441.009
where: short stacking energy: -172.921
Base-Backbone interact. energy: -0.034
local terms energy: -163.147689
where:
bonds (distance) C4'-P energy: -28.114
bonds (distance) P-C4' energy: -29.687
flat angles C4'-P-C4' energy: -35.505
flat angles P-C4'-P energy: -22.301
tors. eta vs tors. theta energy: -47.540
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -603.480565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.480565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.625390 (E_RNA)
where:
Base-Base interactions energy: -438.462
where: short stacking energy: -165.211
Base-Backbone interact. energy: -0.414
local terms energy: -166.131831
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -34.094
flat angles P-C4'-P energy: -24.872
tors. eta vs tors. theta energy: -48.987
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -606.615761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.615761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.754556 (E_RNA)
where:
Base-Base interactions energy: -440.406
where: short stacking energy: -163.487
Base-Backbone interact. energy: -0.000
local terms energy: -166.348769
where:
bonds (distance) C4'-P energy: -26.098
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -36.907
flat angles P-C4'-P energy: -26.404
tors. eta vs tors. theta energy: -51.093
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -593.602015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.602015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.185700 (E_RNA)
where:
Base-Base interactions energy: -433.401
where: short stacking energy: -170.803
Base-Backbone interact. energy: -0.001
local terms energy: -160.784143
where:
bonds (distance) C4'-P energy: -28.079
bonds (distance) P-C4' energy: -27.236
flat angles C4'-P-C4' energy: -31.116
flat angles P-C4'-P energy: -23.824
tors. eta vs tors. theta energy: -50.529
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: 5, replica: 10
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -588.253468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.253468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.560735 (E_RNA)
where:
Base-Base interactions energy: -435.611
where: short stacking energy: -170.107
Base-Backbone interact. energy: 0.948
local terms energy: -154.455574
where:
bonds (distance) C4'-P energy: -24.251
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -33.459
flat angles P-C4'-P energy: -23.336
tors. eta vs tors. theta energy: -45.350
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -593.393961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.393961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.604661 (E_RNA)
where:
Base-Base interactions energy: -449.670
where: short stacking energy: -173.587
Base-Backbone interact. energy: -0.006
local terms energy: -144.812994
where:
bonds (distance) C4'-P energy: -15.081
bonds (distance) P-C4' energy: -25.528
flat angles C4'-P-C4' energy: -33.284
flat angles P-C4'-P energy: -22.679
tors. eta vs tors. theta energy: -48.242
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -496.729840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.729840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.625865 (E_RNA)
where:
Base-Base interactions energy: -367.123
where: short stacking energy: -137.198
Base-Backbone interact. energy: 1.254
local terms energy: -133.756918
where:
bonds (distance) C4'-P energy: -26.937
bonds (distance) P-C4' energy: -24.930
flat angles C4'-P-C4' energy: -29.000
flat angles P-C4'-P energy: -17.521
tors. eta vs tors. theta energy: -35.368
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: 8, replica: 5
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -543.470409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.470409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.710343 (E_RNA)
where:
Base-Base interactions energy: -404.756
where: short stacking energy: -153.650
Base-Backbone interact. energy: -0.733
local terms energy: -138.221266
where:
bonds (distance) C4'-P energy: -22.674
bonds (distance) P-C4' energy: -25.517
flat angles C4'-P-C4' energy: -27.568
flat angles P-C4'-P energy: -17.974
tors. eta vs tors. theta energy: -44.487
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -541.104106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.104106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.409005 (E_RNA)
where:
Base-Base interactions energy: -402.700
where: short stacking energy: -149.899
Base-Backbone interact. energy: -0.179
local terms energy: -138.530081
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -20.227
flat angles C4'-P-C4' energy: -24.640
flat angles P-C4'-P energy: -20.160
tors. eta vs tors. theta energy: -45.828
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -508.528693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.528693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.103982 (E_RNA)
where:
Base-Base interactions energy: -376.299
where: short stacking energy: -135.506
Base-Backbone interact. energy: 1.873
local terms energy: -134.677916
where:
bonds (distance) C4'-P energy: -26.906
bonds (distance) P-C4' energy: -25.620
flat angles C4'-P-C4' energy: -26.410
flat angles P-C4'-P energy: -17.535
tors. eta vs tors. theta energy: -38.207
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: 1, replica: 1
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -601.209108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.209108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.479855 (E_RNA)
where:
Base-Base interactions energy: -438.299
where: short stacking energy: -165.238
Base-Backbone interact. energy: -0.001
local terms energy: -163.180394
where:
bonds (distance) C4'-P energy: -30.710
bonds (distance) P-C4' energy: -24.100
flat angles C4'-P-C4' energy: -36.019
flat angles P-C4'-P energy: -25.307
tors. eta vs tors. theta energy: -47.044
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -604.388741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.388741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.643591 (E_RNA)
where:
Base-Base interactions energy: -440.447
where: short stacking energy: -171.157
Base-Backbone interact. energy: -0.006
local terms energy: -164.190690
where:
bonds (distance) C4'-P energy: -28.238
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -32.791
flat angles P-C4'-P energy: -22.373
tors. eta vs tors. theta energy: -50.604
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -604.491189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.491189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.622814 (E_RNA)
where:
Base-Base interactions energy: -440.032
where: short stacking energy: -170.230
Base-Backbone interact. energy: -0.004
local terms energy: -166.052804
where:
bonds (distance) C4'-P energy: -29.650
bonds (distance) P-C4' energy: -27.168
flat angles C4'-P-C4' energy: -34.567
flat angles P-C4'-P energy: -25.541
tors. eta vs tors. theta energy: -49.126
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -592.675062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.675062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.893016 (E_RNA)
where:
Base-Base interactions energy: -437.922
where: short stacking energy: -167.896
Base-Backbone interact. energy: -0.043
local terms energy: -154.928454
where:
bonds (distance) C4'-P energy: -25.400
bonds (distance) P-C4' energy: -26.431
flat angles C4'-P-C4' energy: -32.605
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -47.265
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -584.197812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.197812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.379771 (E_RNA)
where:
Base-Base interactions energy: -436.948
where: short stacking energy: -170.984
Base-Backbone interact. energy: -0.582
local terms energy: -148.101928
where:
bonds (distance) C4'-P energy: -22.481
bonds (distance) P-C4' energy: -26.142
flat angles C4'-P-C4' energy: -32.379
flat angles P-C4'-P energy: -19.446
tors. eta vs tors. theta energy: -47.654
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -589.282635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.282635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.596425 (E_RNA)
where:
Base-Base interactions energy: -439.666
where: short stacking energy: -167.452
Base-Backbone interact. energy: -0.042
local terms energy: -149.888241
where:
bonds (distance) C4'-P energy: -21.201
bonds (distance) P-C4' energy: -27.981
flat angles C4'-P-C4' energy: -26.848
flat angles P-C4'-P energy: -23.434
tors. eta vs tors. theta energy: -50.424
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -519.378866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.378866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.844456 (E_RNA)
where:
Base-Base interactions energy: -385.280
where: short stacking energy: -138.985
Base-Backbone interact. energy: -0.650
local terms energy: -137.914306
where:
bonds (distance) C4'-P energy: -24.455
bonds (distance) P-C4' energy: -21.175
flat angles C4'-P-C4' energy: -29.669
flat angles P-C4'-P energy: -22.796
tors. eta vs tors. theta energy: -39.819
Dist. restrs. and SS energy: 4.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -549.122415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.122415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.681985 (E_RNA)
where:
Base-Base interactions energy: -417.659
where: short stacking energy: -153.088
Base-Backbone interact. energy: -0.467
local terms energy: -132.123190
where:
bonds (distance) C4'-P energy: -22.555
bonds (distance) P-C4' energy: -15.305
flat angles C4'-P-C4' energy: -28.635
flat angles P-C4'-P energy: -19.002
tors. eta vs tors. theta energy: -46.626
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -533.125806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.125806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.291899 (E_RNA)
where:
Base-Base interactions energy: -398.219
where: short stacking energy: -148.503
Base-Backbone interact. energy: -0.295
local terms energy: -134.777756
where:
bonds (distance) C4'-P energy: -23.099
bonds (distance) P-C4' energy: -22.320
flat angles C4'-P-C4' energy: -27.104
flat angles P-C4'-P energy: -18.350
tors. eta vs tors. theta energy: -43.906
Dist. restrs. and SS energy: 0.166 (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: 4
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -514.485994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.485994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.881427 (E_RNA)
where:
Base-Base interactions energy: -378.411
where: short stacking energy: -140.853
Base-Backbone interact. energy: 0.402
local terms energy: -139.871823
where:
bonds (distance) C4'-P energy: -25.828
bonds (distance) P-C4' energy: -30.205
flat angles C4'-P-C4' energy: -27.917
flat angles P-C4'-P energy: -17.324
tors. eta vs tors. theta energy: -38.598
Dist. restrs. and SS energy: 3.395 (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: 9
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -608.578933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.578933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.972141 (E_RNA)
where:
Base-Base interactions energy: -441.344
where: short stacking energy: -170.607
Base-Backbone interact. energy: -0.157
local terms energy: -167.472045
where:
bonds (distance) C4'-P energy: -29.574
bonds (distance) P-C4' energy: -31.379
flat angles C4'-P-C4' energy: -31.716
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -50.320
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: 2, replica: 1
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -614.393622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.393622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.685497 (E_RNA)
where:
Base-Base interactions energy: -443.760
where: short stacking energy: -168.140
Base-Backbone interact. energy: -0.000
local terms energy: -171.736255
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -32.610
flat angles C4'-P-C4' energy: -34.548
flat angles P-C4'-P energy: -28.196
tors. eta vs tors. theta energy: -50.111
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -601.586273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.586273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.892693 (E_RNA)
where:
Base-Base interactions energy: -437.876
where: short stacking energy: -160.876
Base-Backbone interact. energy: -0.001
local terms energy: -164.015901
where:
bonds (distance) C4'-P energy: -27.750
bonds (distance) P-C4' energy: -30.370
flat angles C4'-P-C4' energy: -32.438
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -50.397
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: 4, replica: 8
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -600.148037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.148037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.517186 (E_RNA)
where:
Base-Base interactions energy: -441.098
where: short stacking energy: -170.514
Base-Backbone interact. energy: -0.001
local terms energy: -159.418482
where:
bonds (distance) C4'-P energy: -26.465
bonds (distance) P-C4' energy: -26.112
flat angles C4'-P-C4' energy: -32.188
flat angles P-C4'-P energy: -24.636
tors. eta vs tors. theta energy: -50.017
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -591.702961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.702961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.968595 (E_RNA)
where:
Base-Base interactions energy: -439.478
where: short stacking energy: -160.465
Base-Backbone interact. energy: -0.000
local terms energy: -152.489655
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -28.378
flat angles C4'-P-C4' energy: -25.069
flat angles P-C4'-P energy: -24.443
tors. eta vs tors. theta energy: -47.646
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -576.846233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.846233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.571077 (E_RNA)
where:
Base-Base interactions energy: -429.852
where: short stacking energy: -169.990
Base-Backbone interact. energy: -0.001
local terms energy: -147.717569
where:
bonds (distance) C4'-P energy: -21.219
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -29.392
flat angles P-C4'-P energy: -18.781
tors. eta vs tors. theta energy: -51.449
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: 5
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -551.959896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.959896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.432553 (E_RNA)
where:
Base-Base interactions energy: -419.038
where: short stacking energy: -154.907
Base-Backbone interact. energy: -0.167
local terms energy: -133.227970
where:
bonds (distance) C4'-P energy: -28.118
bonds (distance) P-C4' energy: -16.384
flat angles C4'-P-C4' energy: -28.343
flat angles P-C4'-P energy: -17.374
tors. eta vs tors. theta energy: -43.009
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: 8, replica: 7
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -517.800505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.800505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.690385 (E_RNA)
where:
Base-Base interactions energy: -386.604
where: short stacking energy: -141.091
Base-Backbone interact. energy: -0.844
local terms energy: -133.410805
where:
bonds (distance) C4'-P energy: -26.019
bonds (distance) P-C4' energy: -23.826
flat angles C4'-P-C4' energy: -26.533
flat angles P-C4'-P energy: -20.994
tors. eta vs tors. theta energy: -36.038
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -507.531175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.531175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.878377 (E_RNA)
where:
Base-Base interactions energy: -391.955
where: short stacking energy: -144.902
Base-Backbone interact. energy: 3.079
local terms energy: -125.003052
where:
bonds (distance) C4'-P energy: -23.381
bonds (distance) P-C4' energy: -14.476
flat angles C4'-P-C4' energy: -29.612
flat angles P-C4'-P energy: -18.057
tors. eta vs tors. theta energy: -39.478
Dist. restrs. and SS energy: 6.347 (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: 2
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -551.384612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.384612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.664617 (E_RNA)
where:
Base-Base interactions energy: -409.844
where: short stacking energy: -154.460
Base-Backbone interact. energy: -0.004
local terms energy: -141.816534
where:
bonds (distance) C4'-P energy: -25.828
bonds (distance) P-C4' energy: -22.841
flat angles C4'-P-C4' energy: -26.657
flat angles P-C4'-P energy: -16.578
tors. eta vs tors. theta energy: -49.913
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -610.848591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.848591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.015081 (E_RNA)
where:
Base-Base interactions energy: -449.342
where: short stacking energy: -171.684
Base-Backbone interact. energy: -0.000
local terms energy: -161.788480
where:
bonds (distance) C4'-P energy: -27.046
bonds (distance) P-C4' energy: -28.099
flat angles C4'-P-C4' energy: -33.320
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -50.581
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -607.181678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.181678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.599658 (E_RNA)
where:
Base-Base interactions energy: -438.318
where: short stacking energy: -165.683
Base-Backbone interact. energy: -0.001
local terms energy: -169.281439
where:
bonds (distance) C4'-P energy: -28.284
bonds (distance) P-C4' energy: -34.231
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -24.734
tors. eta vs tors. theta energy: -50.682
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -605.009475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.009475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.258687 (E_RNA)
where:
Base-Base interactions energy: -444.214
where: short stacking energy: -165.064
Base-Backbone interact. energy: -0.156
local terms energy: -160.889229
where:
bonds (distance) C4'-P energy: -23.836
bonds (distance) P-C4' energy: -24.963
flat angles C4'-P-C4' energy: -37.104
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -52.719
Dist. restrs. and SS energy: 0.249 (S_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: 147
Temperature: 1.050000
Total energy: -593.405286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.405286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.343788 (E_RNA)
where:
Base-Base interactions energy: -436.108
where: short stacking energy: -167.289
Base-Backbone interact. energy: -0.003
local terms energy: -158.233462
where:
bonds (distance) C4'-P energy: -31.194
bonds (distance) P-C4' energy: -24.525
flat angles C4'-P-C4' energy: -28.293
flat angles P-C4'-P energy: -24.459
tors. eta vs tors. theta energy: -49.763
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -594.021485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.021485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.425316 (E_RNA)
where:
Base-Base interactions energy: -441.896
where: short stacking energy: -170.535
Base-Backbone interact. energy: -0.001
local terms energy: -152.528693
where:
bonds (distance) C4'-P energy: -18.733
bonds (distance) P-C4' energy: -25.728
flat angles C4'-P-C4' energy: -33.298
flat angles P-C4'-P energy: -24.003
tors. eta vs tors. theta energy: -50.766
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -572.153912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.153912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.282799 (E_RNA)
where:
Base-Base interactions energy: -421.563
where: short stacking energy: -155.873
Base-Backbone interact. energy: -0.462
local terms energy: -150.257587
where:
bonds (distance) C4'-P energy: -29.857
bonds (distance) P-C4' energy: -26.123
flat angles C4'-P-C4' energy: -28.458
flat angles P-C4'-P energy: -21.824
tors. eta vs tors. theta energy: -43.995
Dist. restrs. and SS energy: 0.129 (S_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: 147
Temperature: 1.200000
Total energy: -572.189520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.189520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.498343 (E_RNA)
where:
Base-Base interactions energy: -420.456
where: short stacking energy: -163.500
Base-Backbone interact. energy: 0.492
local terms energy: -152.620301
where:
bonds (distance) C4'-P energy: -22.541
bonds (distance) P-C4' energy: -33.024
flat angles C4'-P-C4' energy: -25.095
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -48.835
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -508.057497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.057497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.927415 (E_RNA)
where:
Base-Base interactions energy: -376.364
where: short stacking energy: -135.806
Base-Backbone interact. energy: -0.066
local terms energy: -132.497714
where:
bonds (distance) C4'-P energy: -19.002
bonds (distance) P-C4' energy: -28.118
flat angles C4'-P-C4' energy: -27.888
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -39.350
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -482.852688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.852688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.664146 (E_RNA)
where:
Base-Base interactions energy: -379.208
where: short stacking energy: -139.761
Base-Backbone interact. energy: 2.091
local terms energy: -106.802731
where:
bonds (distance) C4'-P energy: -15.809
bonds (distance) P-C4' energy: -24.298
flat angles C4'-P-C4' energy: -25.688
flat angles P-C4'-P energy: -7.735
tors. eta vs tors. theta energy: -33.273
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -532.753215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.753215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.196448 (E_RNA)
where:
Base-Base interactions energy: -409.327
where: short stacking energy: -148.371
Base-Backbone interact. energy: -0.007
local terms energy: -123.862284
where:
bonds (distance) C4'-P energy: -21.268
bonds (distance) P-C4' energy: -17.484
flat angles C4'-P-C4' energy: -22.666
flat angles P-C4'-P energy: -16.126
tors. eta vs tors. theta energy: -46.319
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: 1, replica: 6
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -615.834847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.834847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.082279 (E_RNA)
where:
Base-Base interactions energy: -444.976
where: short stacking energy: -172.739
Base-Backbone interact. energy: -0.002
local terms energy: -171.104995
where:
bonds (distance) C4'-P energy: -30.292
bonds (distance) P-C4' energy: -30.599
flat angles C4'-P-C4' energy: -33.550
flat angles P-C4'-P energy: -24.861
tors. eta vs tors. theta energy: -51.803
Dist. restrs. and SS energy: 0.247 (S_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: 148
Temperature: 0.950000
Total energy: -599.628301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.628301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.844391 (E_RNA)
where:
Base-Base interactions energy: -439.738
where: short stacking energy: -168.187
Base-Backbone interact. energy: -0.000
local terms energy: -160.105636
where:
bonds (distance) C4'-P energy: -26.447
bonds (distance) P-C4' energy: -27.157
flat angles C4'-P-C4' energy: -32.377
flat angles P-C4'-P energy: -24.094
tors. eta vs tors. theta energy: -50.031
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -592.044936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.044936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.399850 (E_RNA)
where:
Base-Base interactions energy: -435.528
where: short stacking energy: -165.333
Base-Backbone interact. energy: -0.042
local terms energy: -156.830788
where:
bonds (distance) C4'-P energy: -27.963
bonds (distance) P-C4' energy: -22.520
flat angles C4'-P-C4' energy: -33.770
flat angles P-C4'-P energy: -21.616
tors. eta vs tors. theta energy: -50.962
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: 4, replica: 3
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -595.184067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.184067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.437636 (E_RNA)
where:
Base-Base interactions energy: -438.495
where: short stacking energy: -165.071
Base-Backbone interact. energy: -0.001
local terms energy: -156.941107
where:
bonds (distance) C4'-P energy: -22.367
bonds (distance) P-C4' energy: -29.754
flat angles C4'-P-C4' energy: -27.992
flat angles P-C4'-P energy: -26.118
tors. eta vs tors. theta energy: -50.709
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -572.704652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.704652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.771462 (E_RNA)
where:
Base-Base interactions energy: -430.338
where: short stacking energy: -160.324
Base-Backbone interact. energy: -0.473
local terms energy: -141.961392
where:
bonds (distance) C4'-P energy: -27.571
bonds (distance) P-C4' energy: -20.649
flat angles C4'-P-C4' energy: -28.697
flat angles P-C4'-P energy: -23.715
tors. eta vs tors. theta energy: -41.330
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -592.344932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.344932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.377158 (E_RNA)
where:
Base-Base interactions energy: -443.087
where: short stacking energy: -167.680
Base-Backbone interact. energy: -0.212
local terms energy: -149.078318
where:
bonds (distance) C4'-P energy: -20.707
bonds (distance) P-C4' energy: -25.613
flat angles C4'-P-C4' energy: -31.745
flat angles P-C4'-P energy: -20.998
tors. eta vs tors. theta energy: -50.015
Dist. restrs. and SS energy: 0.032 (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: 10
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -564.382920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.382920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.826563 (E_RNA)
where:
Base-Base interactions energy: -417.177
where: short stacking energy: -156.643
Base-Backbone interact. energy: -0.050
local terms energy: -147.599150
where:
bonds (distance) C4'-P energy: -27.578
bonds (distance) P-C4' energy: -23.165
flat angles C4'-P-C4' energy: -25.026
flat angles P-C4'-P energy: -25.183
tors. eta vs tors. theta energy: -46.647
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -511.508807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.508807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.850266 (E_RNA)
where:
Base-Base interactions energy: -388.316
where: short stacking energy: -140.518
Base-Backbone interact. energy: 0.074
local terms energy: -124.608302
where:
bonds (distance) C4'-P energy: -13.942
bonds (distance) P-C4' energy: -24.271
flat angles C4'-P-C4' energy: -25.775
flat angles P-C4'-P energy: -22.146
tors. eta vs tors. theta energy: -38.474
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: 2
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -551.987448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.987448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.221308 (E_RNA)
where:
Base-Base interactions energy: -412.781
where: short stacking energy: -151.271
Base-Backbone interact. energy: -0.001
local terms energy: -139.439560
where:
bonds (distance) C4'-P energy: -18.547
bonds (distance) P-C4' energy: -26.908
flat angles C4'-P-C4' energy: -29.200
flat angles P-C4'-P energy: -17.342
tors. eta vs tors. theta energy: -47.443
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -463.169624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.169624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.822168 (E_RNA)
where:
Base-Base interactions energy: -365.790
where: short stacking energy: -130.417
Base-Backbone interact. energy: 0.046
local terms energy: -102.130128
where:
bonds (distance) C4'-P energy: -15.336
bonds (distance) P-C4' energy: -11.937
flat angles C4'-P-C4' energy: -25.660
flat angles P-C4'-P energy: -16.216
tors. eta vs tors. theta energy: -32.981
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -615.204003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.204003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.232550 (E_RNA)
where:
Base-Base interactions energy: -448.728
where: short stacking energy: -166.658
Base-Backbone interact. energy: -0.123
local terms energy: -166.381602
where:
bonds (distance) C4'-P energy: -33.115
bonds (distance) P-C4' energy: -27.221
flat angles C4'-P-C4' energy: -31.953
flat angles P-C4'-P energy: -24.579
tors. eta vs tors. theta energy: -49.513
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -604.351299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.351299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.714867 (E_RNA)
where:
Base-Base interactions energy: -443.222
where: short stacking energy: -167.134
Base-Backbone interact. energy: -0.003
local terms energy: -161.490622
where:
bonds (distance) C4'-P energy: -23.785
bonds (distance) P-C4' energy: -31.917
flat angles C4'-P-C4' energy: -34.407
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: -50.112
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -594.482791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.482791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.654949 (E_RNA)
where:
Base-Base interactions energy: -442.398
where: short stacking energy: -168.542
Base-Backbone interact. energy: -0.001
local terms energy: -154.842142
where:
bonds (distance) C4'-P energy: -28.105
bonds (distance) P-C4' energy: -20.545
flat angles C4'-P-C4' energy: -31.483
flat angles P-C4'-P energy: -24.719
tors. eta vs tors. theta energy: -49.990
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -602.925692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.925692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.278623 (E_RNA)
where:
Base-Base interactions energy: -438.032
where: short stacking energy: -168.680
Base-Backbone interact. energy: -0.280
local terms energy: -164.966594
where:
bonds (distance) C4'-P energy: -28.540
bonds (distance) P-C4' energy: -30.975
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -25.192
tors. eta vs tors. theta energy: -49.630
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -569.510973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.510973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.760861 (E_RNA)
where:
Base-Base interactions energy: -418.917
where: short stacking energy: -158.352
Base-Backbone interact. energy: -0.464
local terms energy: -150.380039
where:
bonds (distance) C4'-P energy: -27.802
bonds (distance) P-C4' energy: -26.733
flat angles C4'-P-C4' energy: -31.520
flat angles P-C4'-P energy: -17.759
tors. eta vs tors. theta energy: -46.566
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -580.108598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.108598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.600291 (E_RNA)
where:
Base-Base interactions energy: -425.029
where: short stacking energy: -160.338
Base-Backbone interact. energy: -0.003
local terms energy: -155.568646
where:
bonds (distance) C4'-P energy: -26.893
bonds (distance) P-C4' energy: -29.691
flat angles C4'-P-C4' energy: -28.923
flat angles P-C4'-P energy: -21.076
tors. eta vs tors. theta energy: -48.985
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: 10
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -573.817327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.817327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.068067 (E_RNA)
where:
Base-Base interactions energy: -426.829
where: short stacking energy: -159.634
Base-Backbone interact. energy: -0.157
local terms energy: -147.082977
where:
bonds (distance) C4'-P energy: -15.424
bonds (distance) P-C4' energy: -27.111
flat angles C4'-P-C4' energy: -29.915
flat angles P-C4'-P energy: -24.304
tors. eta vs tors. theta energy: -50.329
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -561.451453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.451453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.506948 (E_RNA)
where:
Base-Base interactions energy: -419.696
where: short stacking energy: -155.997
Base-Backbone interact. energy: -0.164
local terms energy: -142.646728
where:
bonds (distance) C4'-P energy: -23.280
bonds (distance) P-C4' energy: -20.248
flat angles C4'-P-C4' energy: -29.255
flat angles P-C4'-P energy: -21.872
tors. eta vs tors. theta energy: -47.991
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: 9, replica: 4
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -506.801945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.801945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.077410 (E_RNA)
where:
Base-Base interactions energy: -376.610
where: short stacking energy: -135.490
Base-Backbone interact. energy: -0.201
local terms energy: -131.266368
where:
bonds (distance) C4'-P energy: -26.633
bonds (distance) P-C4' energy: -22.595
flat angles C4'-P-C4' energy: -27.624
flat angles P-C4'-P energy: -19.140
tors. eta vs tors. theta energy: -35.274
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -469.027489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.027489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.074033 (E_RNA)
where:
Base-Base interactions energy: -380.883
where: short stacking energy: -137.415
Base-Backbone interact. energy: 0.757
local terms energy: -94.034256
where:
bonds (distance) C4'-P energy: -6.655
bonds (distance) P-C4' energy: -15.591
flat angles C4'-P-C4' energy: -24.099
flat angles P-C4'-P energy: -16.336
tors. eta vs tors. theta energy: -31.353
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.086 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -610.786974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.786974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.996467 (E_RNA)
where:
Base-Base interactions energy: -435.815
where: short stacking energy: -167.394
Base-Backbone interact. energy: -0.278
local terms energy: -174.904290
where:
bonds (distance) C4'-P energy: -29.707
bonds (distance) P-C4' energy: -32.219
flat angles C4'-P-C4' energy: -34.111
flat angles P-C4'-P energy: -25.797
tors. eta vs tors. theta energy: -53.070
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -608.343177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.343177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.481008 (E_RNA)
where:
Base-Base interactions energy: -439.140
where: short stacking energy: -165.805
Base-Backbone interact. energy: -0.004
local terms energy: -169.337285
where:
bonds (distance) C4'-P energy: -28.800
bonds (distance) P-C4' energy: -30.446
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -25.736
tors. eta vs tors. theta energy: -52.176
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -602.588961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.588961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.058942 (E_RNA)
where:
Base-Base interactions energy: -439.775
where: short stacking energy: -162.538
Base-Backbone interact. energy: -0.002
local terms energy: -163.281419
where:
bonds (distance) C4'-P energy: -30.075
bonds (distance) P-C4' energy: -22.392
flat angles C4'-P-C4' energy: -33.772
flat angles P-C4'-P energy: -26.426
tors. eta vs tors. theta energy: -50.617
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -591.116431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.116431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.233765 (E_RNA)
where:
Base-Base interactions energy: -432.856
where: short stacking energy: -164.110
Base-Backbone interact. energy: -0.004
local terms energy: -158.645305
where:
bonds (distance) C4'-P energy: -27.995
bonds (distance) P-C4' energy: -28.830
flat angles C4'-P-C4' energy: -30.218
flat angles P-C4'-P energy: -24.148
tors. eta vs tors. theta energy: -47.455
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -587.658587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.658587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.966940 (E_RNA)
where:
Base-Base interactions energy: -421.034
where: short stacking energy: -155.862
Base-Backbone interact. energy: -0.001
local terms energy: -168.591523
where:
bonds (distance) C4'-P energy: -32.118
bonds (distance) P-C4' energy: -30.723
flat angles C4'-P-C4' energy: -33.590
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -50.751
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -570.154391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.154391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.694218 (E_RNA)
where:
Base-Base interactions energy: -425.247
where: short stacking energy: -159.258
Base-Backbone interact. energy: 0.216
local terms energy: -145.663443
where:
bonds (distance) C4'-P energy: -21.872
bonds (distance) P-C4' energy: -29.647
flat angles C4'-P-C4' energy: -28.042
flat angles P-C4'-P energy: -20.594
tors. eta vs tors. theta energy: -45.509
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: 7, replica: 2
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -567.496644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.496644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.192123 (E_RNA)
where:
Base-Base interactions energy: -421.204
where: short stacking energy: -156.842
Base-Backbone interact. energy: -0.042
local terms energy: -146.946399
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -13.414
flat angles C4'-P-C4' energy: -32.707
flat angles P-C4'-P energy: -21.495
tors. eta vs tors. theta energy: -50.061
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: 8, replica: 10
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -562.455146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.455146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.725438 (E_RNA)
where:
Base-Base interactions energy: -415.400
where: short stacking energy: -155.077
Base-Backbone interact. energy: -0.002
local terms energy: -147.323058
where:
bonds (distance) C4'-P energy: -20.833
bonds (distance) P-C4' energy: -26.341
flat angles C4'-P-C4' energy: -29.480
flat angles P-C4'-P energy: -21.041
tors. eta vs tors. theta energy: -49.628
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -502.206479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.206479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.139706 (E_RNA)
where:
Base-Base interactions energy: -396.157
where: short stacking energy: -146.917
Base-Backbone interact. energy: 6.802
local terms energy: -113.784937
where:
bonds (distance) C4'-P energy: -11.861
bonds (distance) P-C4' energy: -26.615
flat angles C4'-P-C4' energy: -22.765
flat angles P-C4'-P energy: -14.650
tors. eta vs tors. theta energy: -37.894
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -480.651621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.651621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.316481 (E_RNA)
where:
Base-Base interactions energy: -345.520
where: short stacking energy: -130.809
Base-Backbone interact. energy: -1.246
local terms energy: -138.009584
where:
bonds (distance) C4'-P energy: -19.112
bonds (distance) P-C4' energy: -24.993
flat angles C4'-P-C4' energy: -31.584
flat angles P-C4'-P energy: -23.116
tors. eta vs tors. theta energy: -39.205
Dist. restrs. and SS energy: 3.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -611.951919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.951919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.195903 (E_RNA)
where:
Base-Base interactions energy: -441.344
where: short stacking energy: -167.902
Base-Backbone interact. energy: -0.575
local terms energy: -170.277362
where:
bonds (distance) C4'-P energy: -31.893
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -32.495
flat angles P-C4'-P energy: -25.154
tors. eta vs tors. theta energy: -52.398
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -599.491510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.491510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.780854 (E_RNA)
where:
Base-Base interactions energy: -440.969
where: short stacking energy: -170.622
Base-Backbone interact. energy: -0.000
local terms energy: -158.811783
where:
bonds (distance) C4'-P energy: -24.662
bonds (distance) P-C4' energy: -31.273
flat angles C4'-P-C4' energy: -30.465
flat angles P-C4'-P energy: -25.210
tors. eta vs tors. theta energy: -47.202
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -603.636454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.636454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.124945 (E_RNA)
where:
Base-Base interactions energy: -446.697
where: short stacking energy: -172.003
Base-Backbone interact. energy: -0.009
local terms energy: -157.419193
where:
bonds (distance) C4'-P energy: -28.572
bonds (distance) P-C4' energy: -21.038
flat angles C4'-P-C4' energy: -33.092
flat angles P-C4'-P energy: -22.395
tors. eta vs tors. theta energy: -52.323
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -595.645883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.645883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.977160 (E_RNA)
where:
Base-Base interactions energy: -430.881
where: short stacking energy: -161.289
Base-Backbone interact. energy: -0.003
local terms energy: -165.093804
where:
bonds (distance) C4'-P energy: -25.451
bonds (distance) P-C4' energy: -32.575
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -26.528
tors. eta vs tors. theta energy: -50.303
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -581.554806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.554806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.634471 (E_RNA)
where:
Base-Base interactions energy: -424.713
where: short stacking energy: -160.300
Base-Backbone interact. energy: -0.001
local terms energy: -160.764245
where:
bonds (distance) C4'-P energy: -29.423
bonds (distance) P-C4' energy: -27.916
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -24.436
tors. eta vs tors. theta energy: -50.540
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.843 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -574.905867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.905867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.460274 (E_RNA)
where:
Base-Base interactions energy: -428.454
where: short stacking energy: -162.356
Base-Backbone interact. energy: -0.001
local terms energy: -147.005658
where:
bonds (distance) C4'-P energy: -20.383
bonds (distance) P-C4' energy: -27.767
flat angles C4'-P-C4' energy: -28.739
flat angles P-C4'-P energy: -21.495
tors. eta vs tors. theta energy: -48.620
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: 5
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -571.878048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.878048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.191588 (E_RNA)
where:
Base-Base interactions energy: -421.489
where: short stacking energy: -159.752
Base-Backbone interact. energy: -0.389
local terms energy: -150.841310
where:
bonds (distance) C4'-P energy: -23.559
bonds (distance) P-C4' energy: -25.555
flat angles C4'-P-C4' energy: -33.141
flat angles P-C4'-P energy: -23.190
tors. eta vs tors. theta energy: -45.397
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -559.191142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.191142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.657431 (E_RNA)
where:
Base-Base interactions energy: -408.386
where: short stacking energy: -155.611
Base-Backbone interact. energy: -0.022
local terms energy: -151.366771
where:
bonds (distance) C4'-P energy: -20.104
bonds (distance) P-C4' energy: -30.144
flat angles C4'-P-C4' energy: -29.857
flat angles P-C4'-P energy: -20.874
tors. eta vs tors. theta energy: -50.389
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -514.805549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.805549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.937646 (E_RNA)
where:
Base-Base interactions energy: -386.885
where: short stacking energy: -148.084
Base-Backbone interact. energy: 1.466
local terms energy: -132.518151
where:
bonds (distance) C4'-P energy: -18.250
bonds (distance) P-C4' energy: -27.558
flat angles C4'-P-C4' energy: -29.787
flat angles P-C4'-P energy: -17.632
tors. eta vs tors. theta energy: -39.292
Dist. restrs. and SS energy: 3.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -492.265823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.265823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.015589 (E_RNA)
where:
Base-Base interactions energy: -382.166
where: short stacking energy: -139.497
Base-Backbone interact. energy: 0.097
local terms energy: -112.173088
where:
bonds (distance) C4'-P energy: -26.261
bonds (distance) P-C4' energy: -18.039
flat angles C4'-P-C4' energy: -27.140
flat angles P-C4'-P energy: -8.515
tors. eta vs tors. theta energy: -32.219
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -616.547092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.547092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.675382 (E_RNA)
where:
Base-Base interactions energy: -452.776
where: short stacking energy: -176.323
Base-Backbone interact. energy: -0.290
local terms energy: -163.609284
where:
bonds (distance) C4'-P energy: -27.152
bonds (distance) P-C4' energy: -29.871
flat angles C4'-P-C4' energy: -33.105
flat angles P-C4'-P energy: -22.513
tors. eta vs tors. theta energy: -50.968
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -605.710183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.710183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.797270 (E_RNA)
where:
Base-Base interactions energy: -445.822
where: short stacking energy: -168.138
Base-Backbone interact. energy: -0.001
local terms energy: -160.338040
where:
bonds (distance) C4'-P energy: -27.321
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -34.121
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -48.942
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -604.953086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.953086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.315956 (E_RNA)
where:
Base-Base interactions energy: -440.579
where: short stacking energy: -172.731
Base-Backbone interact. energy: -0.647
local terms energy: -165.611883
where:
bonds (distance) C4'-P energy: -25.904
bonds (distance) P-C4' energy: -29.586
flat angles C4'-P-C4' energy: -34.157
flat angles P-C4'-P energy: -23.887
tors. eta vs tors. theta energy: -52.079
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -595.046677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.046677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.472905 (E_RNA)
where:
Base-Base interactions energy: -436.203
where: short stacking energy: -165.786
Base-Backbone interact. energy: -0.002
local terms energy: -159.268016
where:
bonds (distance) C4'-P energy: -26.753
bonds (distance) P-C4' energy: -24.272
flat angles C4'-P-C4' energy: -30.631
flat angles P-C4'-P energy: -25.659
tors. eta vs tors. theta energy: -51.952
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: 5, replica: 2
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -578.007525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.007525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.381052 (E_RNA)
where:
Base-Base interactions energy: -417.601
where: short stacking energy: -150.020
Base-Backbone interact. energy: -0.000
local terms energy: -160.820762
where:
bonds (distance) C4'-P energy: -30.719
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -34.195
flat angles P-C4'-P energy: -21.047
tors. eta vs tors. theta energy: -47.508
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -563.731026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.731026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.046797 (E_RNA)
where:
Base-Base interactions energy: -423.452
where: short stacking energy: -157.001
Base-Backbone interact. energy: -0.002
local terms energy: -142.662120
where:
bonds (distance) C4'-P energy: -24.429
bonds (distance) P-C4' energy: -19.717
flat angles C4'-P-C4' energy: -29.066
flat angles P-C4'-P energy: -22.571
tors. eta vs tors. theta energy: -46.880
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -554.720914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.720914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.165109 (E_RNA)
where:
Base-Base interactions energy: -402.415
where: short stacking energy: -149.744
Base-Backbone interact. energy: -0.002
local terms energy: -152.748026
where:
bonds (distance) C4'-P energy: -21.794
bonds (distance) P-C4' energy: -32.266
flat angles C4'-P-C4' energy: -28.254
flat angles P-C4'-P energy: -22.500
tors. eta vs tors. theta energy: -47.934
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -545.470137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.470137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.759581 (E_RNA)
where:
Base-Base interactions energy: -404.562
where: short stacking energy: -151.470
Base-Backbone interact. energy: 2.273
local terms energy: -143.470697
where:
bonds (distance) C4'-P energy: -19.558
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -28.613
flat angles P-C4'-P energy: -25.135
tors. eta vs tors. theta energy: -42.316
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: 9, replica: 4
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -507.385145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.385145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.360958 (E_RNA)
where:
Base-Base interactions energy: -369.147
where: short stacking energy: -134.702
Base-Backbone interact. energy: -1.059
local terms energy: -138.155096
where:
bonds (distance) C4'-P energy: -23.494
bonds (distance) P-C4' energy: -24.424
flat angles C4'-P-C4' energy: -28.698
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -41.164
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: 7
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -477.405800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.405800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.302663 (E_RNA)
where:
Base-Base interactions energy: -363.410
where: short stacking energy: -129.598
Base-Backbone interact. energy: -0.116
local terms energy: -115.776174
where:
bonds (distance) C4'-P energy: -20.880
bonds (distance) P-C4' energy: -22.993
flat angles C4'-P-C4' energy: -19.407
flat angles P-C4'-P energy: -15.971
tors. eta vs tors. theta energy: -36.525
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -612.103891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.103891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.369090 (E_RNA)
where:
Base-Base interactions energy: -449.363
where: short stacking energy: -173.120
Base-Backbone interact. energy: -0.000
local terms energy: -163.006030
where:
bonds (distance) C4'-P energy: -23.622
bonds (distance) P-C4' energy: -24.707
flat angles C4'-P-C4' energy: -34.970
flat angles P-C4'-P energy: -26.438
tors. eta vs tors. theta energy: -53.269
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -610.106503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.106503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.261126 (E_RNA)
where:
Base-Base interactions energy: -451.833
where: short stacking energy: -171.755
Base-Backbone interact. energy: -0.172
local terms energy: -158.567247
where:
bonds (distance) C4'-P energy: -27.370
bonds (distance) P-C4' energy: -28.581
flat angles C4'-P-C4' energy: -31.906
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -49.211
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -595.090522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.090522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.243594 (E_RNA)
where:
Base-Base interactions energy: -430.301
where: short stacking energy: -161.272
Base-Backbone interact. energy: -0.008
local terms energy: -164.933853
where:
bonds (distance) C4'-P energy: -29.248
bonds (distance) P-C4' energy: -28.465
flat angles C4'-P-C4' energy: -30.181
flat angles P-C4'-P energy: -25.550
tors. eta vs tors. theta energy: -51.489
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -598.812519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.812519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.938313 (E_RNA)
where:
Base-Base interactions energy: -439.874
where: short stacking energy: -167.558
Base-Backbone interact. energy: -0.012
local terms energy: -159.052398
where:
bonds (distance) C4'-P energy: -29.048
bonds (distance) P-C4' energy: -28.742
flat angles C4'-P-C4' energy: -36.059
flat angles P-C4'-P energy: -19.524
tors. eta vs tors. theta energy: -45.681
Dist. restrs. and SS energy: 0.126 (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: 153
Temperature: 1.100000
Total energy: -578.634874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.634874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.321288 (E_RNA)
where:
Base-Base interactions energy: -423.317
where: short stacking energy: -160.831
Base-Backbone interact. energy: -0.003
local terms energy: -156.001014
where:
bonds (distance) C4'-P energy: -29.199
bonds (distance) P-C4' energy: -27.807
flat angles C4'-P-C4' energy: -29.164
flat angles P-C4'-P energy: -22.645
tors. eta vs tors. theta energy: -47.186
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: 10
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -573.927274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.927274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.088804 (E_RNA)
where:
Base-Base interactions energy: -434.359
where: short stacking energy: -162.879
Base-Backbone interact. energy: -0.014
local terms energy: -139.716055
where:
bonds (distance) C4'-P energy: -21.742
bonds (distance) P-C4' energy: -27.725
flat angles C4'-P-C4' energy: -26.414
flat angles P-C4'-P energy: -15.811
tors. eta vs tors. theta energy: -48.024
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -565.125409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.125409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.502205 (E_RNA)
where:
Base-Base interactions energy: -421.576
where: short stacking energy: -161.983
Base-Backbone interact. energy: -0.007
local terms energy: -147.620607
where:
bonds (distance) C4'-P energy: -22.085
bonds (distance) P-C4' energy: -24.527
flat angles C4'-P-C4' energy: -28.232
flat angles P-C4'-P energy: -22.668
tors. eta vs tors. theta energy: -50.109
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.702 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -512.161416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.161416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.282387 (E_RNA)
where:
Base-Base interactions energy: -380.779
where: short stacking energy: -140.685
Base-Backbone interact. energy: -0.506
local terms energy: -132.997558
where:
bonds (distance) C4'-P energy: -30.967
bonds (distance) P-C4' energy: -22.792
flat angles C4'-P-C4' energy: -28.958
flat angles P-C4'-P energy: -15.734
tors. eta vs tors. theta energy: -34.546
Dist. restrs. and SS energy: 2.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -535.203203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.203203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.201451 (E_RNA)
where:
Base-Base interactions energy: -402.160
where: short stacking energy: -145.856
Base-Backbone interact. energy: -0.895
local terms energy: -133.146405
where:
bonds (distance) C4'-P energy: -29.571
bonds (distance) P-C4' energy: -23.003
flat angles C4'-P-C4' energy: -26.288
flat angles P-C4'-P energy: -13.215
tors. eta vs tors. theta energy: -41.070
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: 7
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -485.049297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.049297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.479825 (E_RNA)
where:
Base-Base interactions energy: -369.291
where: short stacking energy: -138.088
Base-Backbone interact. energy: -1.123
local terms energy: -120.407276
where:
bonds (distance) C4'-P energy: -18.125
bonds (distance) P-C4' energy: -20.680
flat angles C4'-P-C4' energy: -23.421
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -37.611
Dist. restrs. and SS energy: 2.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.341 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -618.666196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.666196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.297737 (E_RNA)
where:
Base-Base interactions energy: -450.187
where: short stacking energy: -174.659
Base-Backbone interact. energy: -0.002
local terms energy: -169.108736
where:
bonds (distance) C4'-P energy: -28.230
bonds (distance) P-C4' energy: -31.151
flat angles C4'-P-C4' energy: -33.528
flat angles P-C4'-P energy: -26.044
tors. eta vs tors. theta energy: -50.156
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -606.364900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.364900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.491199 (E_RNA)
where:
Base-Base interactions energy: -441.215
where: short stacking energy: -170.359
Base-Backbone interact. energy: -0.002
local terms energy: -165.275122
where:
bonds (distance) C4'-P energy: -30.577
bonds (distance) P-C4' energy: -31.267
flat angles C4'-P-C4' energy: -31.887
flat angles P-C4'-P energy: -21.216
tors. eta vs tors. theta energy: -50.328
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -596.366862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.366862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.856913 (E_RNA)
where:
Base-Base interactions energy: -439.270
where: short stacking energy: -168.771
Base-Backbone interact. energy: -0.000
local terms energy: -157.793385
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -26.655
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -22.833
tors. eta vs tors. theta energy: -48.005
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -597.344889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.344889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.442884 (E_RNA)
where:
Base-Base interactions energy: -435.736
where: short stacking energy: -164.215
Base-Backbone interact. energy: -0.414
local terms energy: -161.292972
where:
bonds (distance) C4'-P energy: -28.010
bonds (distance) P-C4' energy: -27.084
flat angles C4'-P-C4' energy: -34.999
flat angles P-C4'-P energy: -21.833
tors. eta vs tors. theta energy: -49.367
Dist. restrs. and SS energy: 0.098 (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: 154
Temperature: 1.100000
Total energy: -582.630837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.630837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.758455 (E_RNA)
where:
Base-Base interactions energy: -432.631
where: short stacking energy: -162.875
Base-Backbone interact. energy: -0.009
local terms energy: -150.117918
where:
bonds (distance) C4'-P energy: -17.081
bonds (distance) P-C4' energy: -29.418
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -24.982
tors. eta vs tors. theta energy: -48.087
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -565.067702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.067702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.103025 (E_RNA)
where:
Base-Base interactions energy: -425.738
where: short stacking energy: -160.194
Base-Backbone interact. energy: -0.616
local terms energy: -139.947002
where:
bonds (distance) C4'-P energy: -11.567
bonds (distance) P-C4' energy: -23.296
flat angles C4'-P-C4' energy: -35.022
flat angles P-C4'-P energy: -24.574
tors. eta vs tors. theta energy: -45.488
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -525.376707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.376707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.854035 (E_RNA)
where:
Base-Base interactions energy: -388.103
where: short stacking energy: -142.136
Base-Backbone interact. energy: 1.315
local terms energy: -139.065877
where:
bonds (distance) C4'-P energy: -29.441
bonds (distance) P-C4' energy: -24.121
flat angles C4'-P-C4' energy: -29.195
flat angles P-C4'-P energy: -17.359
tors. eta vs tors. theta energy: -38.949
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -568.446594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.446594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.987729 (E_RNA)
where:
Base-Base interactions energy: -422.510
where: short stacking energy: -165.663
Base-Backbone interact. energy: -0.033
local terms energy: -147.530856
where:
bonds (distance) C4'-P energy: -10.897
bonds (distance) P-C4' energy: -27.878
flat angles C4'-P-C4' energy: -32.746
flat angles P-C4'-P energy: -24.581
tors. eta vs tors. theta energy: -51.428
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -537.717663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.717663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.270827 (E_RNA)
where:
Base-Base interactions energy: -409.029
where: short stacking energy: -152.174
Base-Backbone interact. energy: -0.599
local terms energy: -130.282361
where:
bonds (distance) C4'-P energy: -19.625
bonds (distance) P-C4' energy: -22.098
flat angles C4'-P-C4' energy: -23.625
flat angles P-C4'-P energy: -20.904
tors. eta vs tors. theta energy: -44.029
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -500.299993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.299993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.741196 (E_RNA)
where:
Base-Base interactions energy: -375.836
where: short stacking energy: -143.105
Base-Backbone interact. energy: -0.012
local terms energy: -132.120778
where:
bonds (distance) C4'-P energy: -23.362
bonds (distance) P-C4' energy: -22.981
flat angles C4'-P-C4' energy: -22.806
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -39.962
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.227 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -616.021272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.021272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.195792 (E_RNA)
where:
Base-Base interactions energy: -452.798
where: short stacking energy: -176.321
Base-Backbone interact. energy: -0.000
local terms energy: -163.397856
where:
bonds (distance) C4'-P energy: -26.673
bonds (distance) P-C4' energy: -31.320
flat angles C4'-P-C4' energy: -34.786
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -48.319
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -603.957124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.957124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.273155 (E_RNA)
where:
Base-Base interactions energy: -438.042
where: short stacking energy: -166.656
Base-Backbone interact. energy: -0.156
local terms energy: -166.331454
where:
bonds (distance) C4'-P energy: -28.272
bonds (distance) P-C4' energy: -30.749
flat angles C4'-P-C4' energy: -33.917
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -49.502
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -606.040361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.040361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.112630 (E_RNA)
where:
Base-Base interactions energy: -438.198
where: short stacking energy: -168.025
Base-Backbone interact. energy: -0.000
local terms energy: -168.212053
where:
bonds (distance) C4'-P energy: -28.962
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -33.801
flat angles P-C4'-P energy: -26.274
tors. eta vs tors. theta energy: -49.702
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -587.615578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.615578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.856119 (E_RNA)
where:
Base-Base interactions energy: -433.008
where: short stacking energy: -162.095
Base-Backbone interact. energy: -0.241
local terms energy: -154.607731
where:
bonds (distance) C4'-P energy: -20.496
bonds (distance) P-C4' energy: -30.350
flat angles C4'-P-C4' energy: -31.527
flat angles P-C4'-P energy: -23.147
tors. eta vs tors. theta energy: -49.088
Dist. restrs. and SS energy: 0.241 (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: 1
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -584.444760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.444760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.576220 (E_RNA)
where:
Base-Base interactions energy: -430.499
where: short stacking energy: -161.747
Base-Backbone interact. energy: -0.000
local terms energy: -154.076424
where:
bonds (distance) C4'-P energy: -26.723
bonds (distance) P-C4' energy: -24.124
flat angles C4'-P-C4' energy: -33.873
flat angles P-C4'-P energy: -21.551
tors. eta vs tors. theta energy: -47.805
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -548.108436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.108436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.446728 (E_RNA)
where:
Base-Base interactions energy: -411.086
where: short stacking energy: -154.105
Base-Backbone interact. energy: -0.016
local terms energy: -137.554210
where:
bonds (distance) C4'-P energy: -23.468
bonds (distance) P-C4' energy: -24.821
flat angles C4'-P-C4' energy: -22.153
flat angles P-C4'-P energy: -19.441
tors. eta vs tors. theta energy: -47.672
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -515.450469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.450469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.763118 (E_RNA)
where:
Base-Base interactions energy: -387.636
where: short stacking energy: -144.643
Base-Backbone interact. energy: 1.774
local terms energy: -134.900959
where:
bonds (distance) C4'-P energy: -19.701
bonds (distance) P-C4' energy: -22.570
flat angles C4'-P-C4' energy: -30.444
flat angles P-C4'-P energy: -21.913
tors. eta vs tors. theta energy: -40.274
Dist. restrs. and SS energy: 5.313 (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: 155
Temperature: 1.250000
Total energy: -554.585668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.585668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.964564 (E_RNA)
where:
Base-Base interactions energy: -407.882
where: short stacking energy: -150.513
Base-Backbone interact. energy: -0.374
local terms energy: -146.708712
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -26.222
flat angles C4'-P-C4' energy: -29.547
flat angles P-C4'-P energy: -20.643
tors. eta vs tors. theta energy: -45.789
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: 9, replica: 9
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -574.204384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.204384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.765073 (E_RNA)
where:
Base-Base interactions energy: -426.351
where: short stacking energy: -163.253
Base-Backbone interact. energy: -0.002
local terms energy: -148.412456
where:
bonds (distance) C4'-P energy: -30.768
bonds (distance) P-C4' energy: -17.639
flat angles C4'-P-C4' energy: -30.153
flat angles P-C4'-P energy: -22.168
tors. eta vs tors. theta energy: -47.684
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: 10, replica: 7
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -495.195041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.195041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.740355 (E_RNA)
where:
Base-Base interactions energy: -375.248
where: short stacking energy: -139.309
Base-Backbone interact. energy: -0.934
local terms energy: -121.742436
where:
bonds (distance) C4'-P energy: -19.309
bonds (distance) P-C4' energy: -14.342
flat angles C4'-P-C4' energy: -29.105
flat angles P-C4'-P energy: -19.379
tors. eta vs tors. theta energy: -39.608
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -618.929867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.929867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.035942 (E_RNA)
where:
Base-Base interactions energy: -454.063
where: short stacking energy: -172.096
Base-Backbone interact. energy: -0.002
local terms energy: -164.970490
where:
bonds (distance) C4'-P energy: -27.577
bonds (distance) P-C4' energy: -30.991
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -25.211
tors. eta vs tors. theta energy: -49.326
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -609.528927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.528927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.737089 (E_RNA)
where:
Base-Base interactions energy: -451.854
where: short stacking energy: -174.272
Base-Backbone interact. energy: -0.076
local terms energy: -157.807699
where:
bonds (distance) C4'-P energy: -27.153
bonds (distance) P-C4' energy: -23.222
flat angles C4'-P-C4' energy: -32.916
flat angles P-C4'-P energy: -23.154
tors. eta vs tors. theta energy: -51.362
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -586.050805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.050805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.357161 (E_RNA)
where:
Base-Base interactions energy: -430.398
where: short stacking energy: -162.813
Base-Backbone interact. energy: -0.001
local terms energy: -155.957797
where:
bonds (distance) C4'-P energy: -28.830
bonds (distance) P-C4' energy: -23.150
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -24.530
tors. eta vs tors. theta energy: -48.809
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: 4, replica: 3
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -583.054810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.054810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.290628 (E_RNA)
where:
Base-Base interactions energy: -438.247
where: short stacking energy: -164.863
Base-Backbone interact. energy: -0.006
local terms energy: -145.038401
where:
bonds (distance) C4'-P energy: -18.050
bonds (distance) P-C4' energy: -23.156
flat angles C4'-P-C4' energy: -32.387
flat angles P-C4'-P energy: -24.281
tors. eta vs tors. theta energy: -47.164
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: 5, replica: 1
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -597.105032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.105032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.591147 (E_RNA)
where:
Base-Base interactions energy: -435.518
where: short stacking energy: -163.546
Base-Backbone interact. energy: -0.012
local terms energy: -162.060987
where:
bonds (distance) C4'-P energy: -29.381
bonds (distance) P-C4' energy: -32.214
flat angles C4'-P-C4' energy: -30.220
flat angles P-C4'-P energy: -21.135
tors. eta vs tors. theta energy: -49.111
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -559.081275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.081275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.511947 (E_RNA)
where:
Base-Base interactions energy: -419.336
where: short stacking energy: -164.234
Base-Backbone interact. energy: -0.002
local terms energy: -140.174542
where:
bonds (distance) C4'-P energy: -24.190
bonds (distance) P-C4' energy: -23.215
flat angles C4'-P-C4' energy: -27.672
flat angles P-C4'-P energy: -16.701
tors. eta vs tors. theta energy: -48.396
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -555.043935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.043935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.119630 (E_RNA)
where:
Base-Base interactions energy: -414.715
where: short stacking energy: -155.259
Base-Backbone interact. energy: -0.508
local terms energy: -141.494023
where:
bonds (distance) C4'-P energy: -20.700
bonds (distance) P-C4' energy: -24.026
flat angles C4'-P-C4' energy: -33.548
flat angles P-C4'-P energy: -19.148
tors. eta vs tors. theta energy: -44.072
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -514.853995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.853995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.031943 (E_RNA)
where:
Base-Base interactions energy: -399.945
where: short stacking energy: -143.734
Base-Backbone interact. energy: 4.211
local terms energy: -119.297333
where:
bonds (distance) C4'-P energy: -18.259
bonds (distance) P-C4' energy: -21.207
flat angles C4'-P-C4' energy: -22.922
flat angles P-C4'-P energy: -21.744
tors. eta vs tors. theta energy: -35.166
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -560.202004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.202004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.733959 (E_RNA)
where:
Base-Base interactions energy: -408.869
where: short stacking energy: -155.518
Base-Backbone interact. energy: -0.207
local terms energy: -151.658328
where:
bonds (distance) C4'-P energy: -28.929
bonds (distance) P-C4' energy: -25.594
flat angles C4'-P-C4' energy: -29.594
flat angles P-C4'-P energy: -19.026
tors. eta vs tors. theta energy: -48.515
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: 10, replica: 7
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -501.780866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.780866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.471936 (E_RNA)
where:
Base-Base interactions energy: -375.483
where: short stacking energy: -140.196
Base-Backbone interact. energy: -0.166
local terms energy: -131.054628
where:
bonds (distance) C4'-P energy: -20.306
bonds (distance) P-C4' energy: -23.833
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -21.068
tors. eta vs tors. theta energy: -34.550
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.232 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -610.326330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.326330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.394258 (E_RNA)
where:
Base-Base interactions energy: -454.105
where: short stacking energy: -174.811
Base-Backbone interact. energy: -0.212
local terms energy: -156.077463
where:
bonds (distance) C4'-P energy: -25.935
bonds (distance) P-C4' energy: -26.165
flat angles C4'-P-C4' energy: -31.105
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -48.402
Dist. restrs. and SS energy: 0.068 (S_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: 157
Temperature: 0.950000
Total energy: -599.015493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.015493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.264959 (E_RNA)
where:
Base-Base interactions energy: -430.851
where: short stacking energy: -164.098
Base-Backbone interact. energy: -0.158
local terms energy: -168.255542
where:
bonds (distance) C4'-P energy: -27.877
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -32.779
flat angles P-C4'-P energy: -26.917
tors. eta vs tors. theta energy: -49.953
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -612.516893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.516893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.794286 (E_RNA)
where:
Base-Base interactions energy: -446.585
where: short stacking energy: -172.566
Base-Backbone interact. energy: -0.043
local terms energy: -166.688110
where:
bonds (distance) C4'-P energy: -29.492
bonds (distance) P-C4' energy: -26.689
flat angles C4'-P-C4' energy: -33.192
flat angles P-C4'-P energy: -26.586
tors. eta vs tors. theta energy: -50.730
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -587.009859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.009859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.462876 (E_RNA)
where:
Base-Base interactions energy: -439.972
where: short stacking energy: -169.967
Base-Backbone interact. energy: -0.009
local terms energy: -147.482092
where:
bonds (distance) C4'-P energy: -22.944
bonds (distance) P-C4' energy: -22.356
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -23.290
tors. eta vs tors. theta energy: -47.054
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: 5, replica: 1
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -584.110370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.110370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.294167 (E_RNA)
where:
Base-Base interactions energy: -438.615
where: short stacking energy: -166.517
Base-Backbone interact. energy: -0.006
local terms energy: -145.672997
where:
bonds (distance) C4'-P energy: -24.511
bonds (distance) P-C4' energy: -22.428
flat angles C4'-P-C4' energy: -28.241
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -48.024
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -573.001741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.001741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.267053 (E_RNA)
where:
Base-Base interactions energy: -416.110
where: short stacking energy: -152.311
Base-Backbone interact. energy: -0.360
local terms energy: -156.797454
where:
bonds (distance) C4'-P energy: -24.424
bonds (distance) P-C4' energy: -31.265
flat angles C4'-P-C4' energy: -27.821
flat angles P-C4'-P energy: -29.609
tors. eta vs tors. theta energy: -43.678
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -566.869120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.869120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.303465 (E_RNA)
where:
Base-Base interactions energy: -421.820
where: short stacking energy: -155.593
Base-Backbone interact. energy: -0.086
local terms energy: -145.397726
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -23.471
flat angles C4'-P-C4' energy: -30.024
flat angles P-C4'-P energy: -21.418
tors. eta vs tors. theta energy: -48.340
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: 8, replica: 9
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -568.607575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.607575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.880078 (E_RNA)
where:
Base-Base interactions energy: -423.722
where: short stacking energy: -165.184
Base-Backbone interact. energy: -0.023
local terms energy: -149.346896
where:
bonds (distance) C4'-P energy: -20.864
bonds (distance) P-C4' energy: -30.167
flat angles C4'-P-C4' energy: -29.181
flat angles P-C4'-P energy: -19.128
tors. eta vs tors. theta energy: -50.007
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.211 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -506.707989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.707989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.277612 (E_RNA)
where:
Base-Base interactions energy: -393.455
where: short stacking energy: -145.273
Base-Backbone interact. energy: 1.037
local terms energy: -114.859519
where:
bonds (distance) C4'-P energy: -10.447
bonds (distance) P-C4' energy: -29.153
flat angles C4'-P-C4' energy: -23.131
flat angles P-C4'-P energy: -16.253
tors. eta vs tors. theta energy: -35.875
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -500.176148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.176148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.545857 (E_RNA)
where:
Base-Base interactions energy: -397.889
where: short stacking energy: -146.598
Base-Backbone interact. energy: 4.459
local terms energy: -112.348668
where:
bonds (distance) C4'-P energy: -14.342
bonds (distance) P-C4' energy: -22.927
flat angles C4'-P-C4' energy: -21.729
flat angles P-C4'-P energy: -15.921
tors. eta vs tors. theta energy: -37.430
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.233 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -612.193824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.193824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.551507 (E_RNA)
where:
Base-Base interactions energy: -447.216
where: short stacking energy: -171.450
Base-Backbone interact. energy: -0.123
local terms energy: -165.213198
where:
bonds (distance) C4'-P energy: -27.920
bonds (distance) P-C4' energy: -26.460
flat angles C4'-P-C4' energy: -35.146
flat angles P-C4'-P energy: -26.429
tors. eta vs tors. theta energy: -49.257
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -610.082393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.082393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.283495 (E_RNA)
where:
Base-Base interactions energy: -444.647
where: short stacking energy: -171.295
Base-Backbone interact. energy: -0.728
local terms energy: -164.908520
where:
bonds (distance) C4'-P energy: -26.479
bonds (distance) P-C4' energy: -29.942
flat angles C4'-P-C4' energy: -34.308
flat angles P-C4'-P energy: -23.745
tors. eta vs tors. theta energy: -50.434
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -600.835388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.835388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.343238 (E_RNA)
where:
Base-Base interactions energy: -442.444
where: short stacking energy: -169.083
Base-Backbone interact. energy: -0.000
local terms energy: -158.898928
where:
bonds (distance) C4'-P energy: -22.638
bonds (distance) P-C4' energy: -33.017
flat angles C4'-P-C4' energy: -34.007
flat angles P-C4'-P energy: -19.045
tors. eta vs tors. theta energy: -50.192
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: 6
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -589.474808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.474808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.600040 (E_RNA)
where:
Base-Base interactions energy: -439.014
where: short stacking energy: -167.019
Base-Backbone interact. energy: -0.157
local terms energy: -150.499031
where:
bonds (distance) C4'-P energy: -22.389
bonds (distance) P-C4' energy: -20.822
flat angles C4'-P-C4' energy: -32.894
flat angles P-C4'-P energy: -26.028
tors. eta vs tors. theta energy: -48.365
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -575.179619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.179619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.623569 (E_RNA)
where:
Base-Base interactions energy: -429.996
where: short stacking energy: -161.345
Base-Backbone interact. energy: -0.906
local terms energy: -144.722073
where:
bonds (distance) C4'-P energy: -20.808
bonds (distance) P-C4' energy: -29.366
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -21.527
tors. eta vs tors. theta energy: -43.883
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -591.270508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.270508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.350281 (E_RNA)
where:
Base-Base interactions energy: -439.763
where: short stacking energy: -163.093
Base-Backbone interact. energy: -0.000
local terms energy: -151.586633
where:
bonds (distance) C4'-P energy: -22.740
bonds (distance) P-C4' energy: -26.373
flat angles C4'-P-C4' energy: -30.916
flat angles P-C4'-P energy: -21.964
tors. eta vs tors. theta energy: -49.593
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -559.099616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.099616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.181086 (E_RNA)
where:
Base-Base interactions energy: -426.728
where: short stacking energy: -164.512
Base-Backbone interact. energy: -0.002
local terms energy: -135.768965
where:
bonds (distance) C4'-P energy: -15.489
bonds (distance) P-C4' energy: -27.272
flat angles C4'-P-C4' energy: -19.195
flat angles P-C4'-P energy: -23.947
tors. eta vs tors. theta energy: -49.866
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.318 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -549.358354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.358354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.856738 (E_RNA)
where:
Base-Base interactions energy: -415.588
where: short stacking energy: -158.474
Base-Backbone interact. energy: -0.589
local terms energy: -133.679742
where:
bonds (distance) C4'-P energy: -18.912
bonds (distance) P-C4' energy: -19.138
flat angles C4'-P-C4' energy: -25.786
flat angles P-C4'-P energy: -21.273
tors. eta vs tors. theta energy: -48.571
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: 9, replica: 4
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -494.603746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.603746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.386928 (E_RNA)
where:
Base-Base interactions energy: -383.369
where: short stacking energy: -144.221
Base-Backbone interact. energy: 3.894
local terms energy: -115.912192
where:
bonds (distance) C4'-P energy: -17.639
bonds (distance) P-C4' energy: -16.375
flat angles C4'-P-C4' energy: -27.077
flat angles P-C4'-P energy: -16.340
tors. eta vs tors. theta energy: -38.482
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: 10, replica: 7
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -507.676642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.676642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.434611 (E_RNA)
where:
Base-Base interactions energy: -381.508
where: short stacking energy: -136.564
Base-Backbone interact. energy: -0.497
local terms energy: -126.429004
where:
bonds (distance) C4'-P energy: -19.773
bonds (distance) P-C4' energy: -19.248
flat angles C4'-P-C4' energy: -27.038
flat angles P-C4'-P energy: -21.319
tors. eta vs tors. theta energy: -39.051
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: 1, replica: 8
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -614.029327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.029327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.305231 (E_RNA)
where:
Base-Base interactions energy: -448.079
where: short stacking energy: -170.540
Base-Backbone interact. energy: -0.000
local terms energy: -166.226051
where:
bonds (distance) C4'-P energy: -24.667
bonds (distance) P-C4' energy: -31.869
flat angles C4'-P-C4' energy: -32.353
flat angles P-C4'-P energy: -26.797
tors. eta vs tors. theta energy: -50.540
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: 2
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -611.925082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.925082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.438912 (E_RNA)
where:
Base-Base interactions energy: -436.716
where: short stacking energy: -171.636
Base-Backbone interact. energy: -0.289
local terms energy: -175.434242
where:
bonds (distance) C4'-P energy: -27.642
bonds (distance) P-C4' energy: -30.955
flat angles C4'-P-C4' energy: -35.816
flat angles P-C4'-P energy: -28.426
tors. eta vs tors. theta energy: -52.595
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: 3
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -603.117715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.117715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.374147 (E_RNA)
where:
Base-Base interactions energy: -443.700
where: short stacking energy: -168.425
Base-Backbone interact. energy: -0.001
local terms energy: -159.673552
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -24.971
flat angles C4'-P-C4' energy: -31.949
flat angles P-C4'-P energy: -26.440
tors. eta vs tors. theta energy: -51.361
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -574.881774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.881774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.330639 (E_RNA)
where:
Base-Base interactions energy: -430.037
where: short stacking energy: -159.428
Base-Backbone interact. energy: -0.249
local terms energy: -145.045159
where:
bonds (distance) C4'-P energy: -21.877
bonds (distance) P-C4' energy: -23.862
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -22.521
tors. eta vs tors. theta energy: -47.238
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -586.303932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.303932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.412583 (E_RNA)
where:
Base-Base interactions energy: -438.842
where: short stacking energy: -158.756
Base-Backbone interact. energy: -0.001
local terms energy: -147.569266
where:
bonds (distance) C4'-P energy: -22.911
bonds (distance) P-C4' energy: -20.452
flat angles C4'-P-C4' energy: -31.888
flat angles P-C4'-P energy: -22.448
tors. eta vs tors. theta energy: -49.870
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -567.840739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.840739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.700974 (E_RNA)
where:
Base-Base interactions energy: -421.765
where: short stacking energy: -159.134
Base-Backbone interact. energy: -0.001
local terms energy: -149.352493
where:
bonds (distance) C4'-P energy: -29.488
bonds (distance) P-C4' energy: -30.103
flat angles C4'-P-C4' energy: -27.324
flat angles P-C4'-P energy: -15.350
tors. eta vs tors. theta energy: -47.088
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -568.562362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.562362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.711795 (E_RNA)
where:
Base-Base interactions energy: -419.697
where: short stacking energy: -160.448
Base-Backbone interact. energy: -0.168
local terms energy: -148.846968
where:
bonds (distance) C4'-P energy: -22.277
bonds (distance) P-C4' energy: -26.302
flat angles C4'-P-C4' energy: -29.495
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -48.404
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -559.493692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.493692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.125011 (E_RNA)
where:
Base-Base interactions energy: -406.003
where: short stacking energy: -154.735
Base-Backbone interact. energy: -0.006
local terms energy: -154.115919
where:
bonds (distance) C4'-P energy: -29.464
bonds (distance) P-C4' energy: -29.708
flat angles C4'-P-C4' energy: -31.449
flat angles P-C4'-P energy: -15.292
tors. eta vs tors. theta energy: -48.202
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -517.799468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.799468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.484729 (E_RNA)
where:
Base-Base interactions energy: -379.089
where: short stacking energy: -139.651
Base-Backbone interact. energy: 1.267
local terms energy: -140.662306
where:
bonds (distance) C4'-P energy: -18.594
bonds (distance) P-C4' energy: -28.642
flat angles C4'-P-C4' energy: -32.473
flat angles P-C4'-P energy: -20.721
tors. eta vs tors. theta energy: -40.232
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -518.995119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.995119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.734138 (E_RNA)
where:
Base-Base interactions energy: -395.123
where: short stacking energy: -140.195
Base-Backbone interact. energy: 3.725
local terms energy: -128.336877
where:
bonds (distance) C4'-P energy: -25.042
bonds (distance) P-C4' energy: -21.043
flat angles C4'-P-C4' energy: -28.487
flat angles P-C4'-P energy: -17.213
tors. eta vs tors. theta energy: -36.552
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -614.377909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.377909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.750067 (E_RNA)
where:
Base-Base interactions energy: -442.947
where: short stacking energy: -167.804
Base-Backbone interact. energy: -0.000
local terms energy: -171.803087
where:
bonds (distance) C4'-P energy: -26.981
bonds (distance) P-C4' energy: -31.805
flat angles C4'-P-C4' energy: -35.366
flat angles P-C4'-P energy: -28.395
tors. eta vs tors. theta energy: -49.257
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -611.408932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.408932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.738725 (E_RNA)
where:
Base-Base interactions energy: -444.323
where: short stacking energy: -167.579
Base-Backbone interact. energy: -0.001
local terms energy: -167.414694
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -26.442
flat angles C4'-P-C4' energy: -36.713
flat angles P-C4'-P energy: -27.743
tors. eta vs tors. theta energy: -50.601
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -600.147452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.147452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.674844 (E_RNA)
where:
Base-Base interactions energy: -430.453
where: short stacking energy: -162.327
Base-Backbone interact. energy: -0.116
local terms energy: -170.106388
where:
bonds (distance) C4'-P energy: -30.980
bonds (distance) P-C4' energy: -28.284
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -24.897
tors. eta vs tors. theta energy: -52.949
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: 5
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -578.910929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.910929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.175909 (E_RNA)
where:
Base-Base interactions energy: -429.006
where: short stacking energy: -161.283
Base-Backbone interact. energy: -0.607
local terms energy: -150.263503
where:
bonds (distance) C4'-P energy: -27.766
bonds (distance) P-C4' energy: -25.933
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -22.666
tors. eta vs tors. theta energy: -44.522
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -583.548789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.548789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.793240 (E_RNA)
where:
Base-Base interactions energy: -424.787
where: short stacking energy: -159.674
Base-Backbone interact. energy: -0.008
local terms energy: -158.998350
where:
bonds (distance) C4'-P energy: -21.402
bonds (distance) P-C4' energy: -29.131
flat angles C4'-P-C4' energy: -32.680
flat angles P-C4'-P energy: -25.409
tors. eta vs tors. theta energy: -50.376
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -566.757687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.757687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.418132 (E_RNA)
where:
Base-Base interactions energy: -430.674
where: short stacking energy: -161.414
Base-Backbone interact. energy: -0.048
local terms energy: -137.352557
where:
bonds (distance) C4'-P energy: -18.684
bonds (distance) P-C4' energy: -23.087
flat angles C4'-P-C4' energy: -29.816
flat angles P-C4'-P energy: -16.062
tors. eta vs tors. theta energy: -49.704
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -566.905985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.905985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.714021 (E_RNA)
where:
Base-Base interactions energy: -418.528
where: short stacking energy: -164.668
Base-Backbone interact. energy: -0.216
local terms energy: -148.969161
where:
bonds (distance) C4'-P energy: -26.731
bonds (distance) P-C4' energy: -18.713
flat angles C4'-P-C4' energy: -31.623
flat angles P-C4'-P energy: -22.168
tors. eta vs tors. theta energy: -49.734
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: 8, replica: 10
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -561.109568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.109568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.547264 (E_RNA)
where:
Base-Base interactions energy: -414.478
where: short stacking energy: -155.973
Base-Backbone interact. energy: -0.004
local terms energy: -147.065276
where:
bonds (distance) C4'-P energy: -20.008
bonds (distance) P-C4' energy: -28.738
flat angles C4'-P-C4' energy: -28.891
flat angles P-C4'-P energy: -24.668
tors. eta vs tors. theta energy: -44.761
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -498.809852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.809852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.336614 (E_RNA)
where:
Base-Base interactions energy: -374.508
where: short stacking energy: -133.065
Base-Backbone interact. energy: 4.268
local terms energy: -129.096536
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -28.976
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -19.512
tors. eta vs tors. theta energy: -34.780
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: 10, replica: 7
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -501.032479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.032479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.115440 (E_RNA)
where:
Base-Base interactions energy: -372.793
where: short stacking energy: -141.430
Base-Backbone interact. energy: -0.344
local terms energy: -128.978736
where:
bonds (distance) C4'-P energy: -25.941
bonds (distance) P-C4' energy: -18.093
flat angles C4'-P-C4' energy: -27.404
flat angles P-C4'-P energy: -17.904
tors. eta vs tors. theta energy: -39.637
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: 1, replica: 2
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -617.409386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.409386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.548135 (E_RNA)
where:
Base-Base interactions energy: -451.094
where: short stacking energy: -175.827
Base-Backbone interact. energy: -0.000
local terms energy: -166.453301
where:
bonds (distance) C4'-P energy: -31.769
bonds (distance) P-C4' energy: -26.176
flat angles C4'-P-C4' energy: -32.105
flat angles P-C4'-P energy: -24.562
tors. eta vs tors. theta energy: -51.842
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -612.886938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.886938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.463144 (E_RNA)
where:
Base-Base interactions energy: -447.008
where: short stacking energy: -175.765
Base-Backbone interact. energy: -0.000
local terms energy: -166.454873
where:
bonds (distance) C4'-P energy: -24.437
bonds (distance) P-C4' energy: -32.866
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -27.680
tors. eta vs tors. theta energy: -50.259
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -608.311706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.311706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.585790 (E_RNA)
where:
Base-Base interactions energy: -447.535
where: short stacking energy: -171.621
Base-Backbone interact. energy: -0.015
local terms energy: -161.035774
where:
bonds (distance) C4'-P energy: -27.253
bonds (distance) P-C4' energy: -27.836
flat angles C4'-P-C4' energy: -33.981
flat angles P-C4'-P energy: -22.920
tors. eta vs tors. theta energy: -49.046
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -592.350670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.350670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.478016 (E_RNA)
where:
Base-Base interactions energy: -429.134
where: short stacking energy: -161.836
Base-Backbone interact. energy: -0.001
local terms energy: -163.343470
where:
bonds (distance) C4'-P energy: -28.349
bonds (distance) P-C4' energy: -29.117
flat angles C4'-P-C4' energy: -33.306
flat angles P-C4'-P energy: -24.784
tors. eta vs tors. theta energy: -47.787
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -562.550847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.550847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.915588 (E_RNA)
where:
Base-Base interactions energy: -427.201
where: short stacking energy: -162.641
Base-Backbone interact. energy: 0.298
local terms energy: -136.592234
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -16.530
flat angles C4'-P-C4' energy: -24.892
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -44.904
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -587.658996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.658996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.518088 (E_RNA)
where:
Base-Base interactions energy: -425.592
where: short stacking energy: -163.841
Base-Backbone interact. energy: -0.003
local terms energy: -162.923272
where:
bonds (distance) C4'-P energy: -29.062
bonds (distance) P-C4' energy: -27.398
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -51.277
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: 9
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -559.783410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.783410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.955677 (E_RNA)
where:
Base-Base interactions energy: -419.491
where: short stacking energy: -154.371
Base-Backbone interact. energy: -0.008
local terms energy: -140.456567
where:
bonds (distance) C4'-P energy: -22.804
bonds (distance) P-C4' energy: -24.894
flat angles C4'-P-C4' energy: -25.239
flat angles P-C4'-P energy: -18.284
tors. eta vs tors. theta energy: -49.237
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -556.901960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.901960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.364720 (E_RNA)
where:
Base-Base interactions energy: -417.254
where: short stacking energy: -157.826
Base-Backbone interact. energy: -0.004
local terms energy: -140.214378
where:
bonds (distance) C4'-P energy: -26.416
bonds (distance) P-C4' energy: -18.154
flat angles C4'-P-C4' energy: -30.420
flat angles P-C4'-P energy: -20.858
tors. eta vs tors. theta energy: -44.366
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -500.218760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.218760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.757180 (E_RNA)
where:
Base-Base interactions energy: -379.682
where: short stacking energy: -136.434
Base-Backbone interact. energy: -0.219
local terms energy: -122.856452
where:
bonds (distance) C4'-P energy: -19.182
bonds (distance) P-C4' energy: -19.998
flat angles C4'-P-C4' energy: -30.373
flat angles P-C4'-P energy: -19.641
tors. eta vs tors. theta energy: -33.663
Dist. restrs. and SS energy: 2.538 (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: 7
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -512.916492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.916492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.619587 (E_RNA)
where:
Base-Base interactions energy: -383.930
where: short stacking energy: -143.861
Base-Backbone interact. energy: -0.491
local terms energy: -130.198934
where:
bonds (distance) C4'-P energy: -19.853
bonds (distance) P-C4' energy: -21.759
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -20.959
tors. eta vs tors. theta energy: -36.826
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -623.513353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.513353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.649410 (E_RNA)
where:
Base-Base interactions energy: -454.807
where: short stacking energy: -175.838
Base-Backbone interact. energy: -0.001
local terms energy: -168.842095
where:
bonds (distance) C4'-P energy: -23.042
bonds (distance) P-C4' energy: -31.453
flat angles C4'-P-C4' energy: -35.740
flat angles P-C4'-P energy: -27.885
tors. eta vs tors. theta energy: -50.722
Dist. restrs. and SS energy: 0.136 (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: 2
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -611.313772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.313772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.429859 (E_RNA)
where:
Base-Base interactions energy: -446.523
where: short stacking energy: -172.057
Base-Backbone interact. energy: -0.003
local terms energy: -164.904492
where:
bonds (distance) C4'-P energy: -22.056
bonds (distance) P-C4' energy: -32.889
flat angles C4'-P-C4' energy: -33.403
flat angles P-C4'-P energy: -26.868
tors. eta vs tors. theta energy: -49.688
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -600.475612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.475612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.673921 (E_RNA)
where:
Base-Base interactions energy: -449.612
where: short stacking energy: -173.883
Base-Backbone interact. energy: -0.004
local terms energy: -151.058134
where:
bonds (distance) C4'-P energy: -22.150
bonds (distance) P-C4' energy: -26.696
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -24.292
tors. eta vs tors. theta energy: -48.552
Dist. restrs. and SS energy: 0.198 (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: 6
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -593.122952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.122952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.496909 (E_RNA)
where:
Base-Base interactions energy: -431.639
where: short stacking energy: -167.465
Base-Backbone interact. energy: -0.001
local terms energy: -165.183819
where:
bonds (distance) C4'-P energy: -25.432
bonds (distance) P-C4' energy: -31.948
flat angles C4'-P-C4' energy: -35.537
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -50.315
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.327 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -589.819749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.819749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.643108 (E_RNA)
where:
Base-Base interactions energy: -430.865
where: short stacking energy: -165.326
Base-Backbone interact. energy: -0.000
local terms energy: -159.863766
where:
bonds (distance) C4'-P energy: -29.742
bonds (distance) P-C4' energy: -26.337
flat angles C4'-P-C4' energy: -32.892
flat angles P-C4'-P energy: -23.577
tors. eta vs tors. theta energy: -47.315
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -561.840539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.840539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.160487 (E_RNA)
where:
Base-Base interactions energy: -417.854
where: short stacking energy: -158.188
Base-Backbone interact. energy: -0.182
local terms energy: -144.576966
where:
bonds (distance) C4'-P energy: -27.922
bonds (distance) P-C4' energy: -25.791
flat angles C4'-P-C4' energy: -25.082
flat angles P-C4'-P energy: -21.123
tors. eta vs tors. theta energy: -44.658
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -562.792154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.792154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.121188 (E_RNA)
where:
Base-Base interactions energy: -416.582
where: short stacking energy: -156.509
Base-Backbone interact. energy: -0.007
local terms energy: -146.532026
where:
bonds (distance) C4'-P energy: -21.823
bonds (distance) P-C4' energy: -25.786
flat angles C4'-P-C4' energy: -30.613
flat angles P-C4'-P energy: -20.647
tors. eta vs tors. theta energy: -47.662
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: 8, replica: 10
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -557.558086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.558086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.125764 (E_RNA)
where:
Base-Base interactions energy: -415.801
where: short stacking energy: -156.873
Base-Backbone interact. energy: -0.011
local terms energy: -142.313235
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -28.027
flat angles C4'-P-C4' energy: -26.057
flat angles P-C4'-P energy: -14.681
tors. eta vs tors. theta energy: -48.365
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -510.216729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.216729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.563316 (E_RNA)
where:
Base-Base interactions energy: -384.338
where: short stacking energy: -142.690
Base-Backbone interact. energy: 1.089
local terms energy: -127.314292
where:
bonds (distance) C4'-P energy: -18.400
bonds (distance) P-C4' energy: -23.440
flat angles C4'-P-C4' energy: -26.587
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -37.429
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -485.475050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.475050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.029730 (E_RNA)
where:
Base-Base interactions energy: -361.229
where: short stacking energy: -131.922
Base-Backbone interact. energy: 1.851
local terms energy: -126.651582
where:
bonds (distance) C4'-P energy: -12.327
bonds (distance) P-C4' energy: -30.629
flat angles C4'-P-C4' energy: -25.496
flat angles P-C4'-P energy: -19.615
tors. eta vs tors. theta energy: -38.584
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: 1, replica: 3
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -608.394388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.394388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.401556 (E_RNA)
where:
Base-Base interactions energy: -446.813
where: short stacking energy: -165.986
Base-Backbone interact. energy: -0.001
local terms energy: -161.739723
where:
bonds (distance) C4'-P energy: -28.389
bonds (distance) P-C4' energy: -31.125
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -49.352
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -605.882930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.882930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.682320 (E_RNA)
where:
Base-Base interactions energy: -448.282
where: short stacking energy: -176.145
Base-Backbone interact. energy: -0.575
local terms energy: -157.825361
where:
bonds (distance) C4'-P energy: -30.908
bonds (distance) P-C4' energy: -25.025
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -24.116
tors. eta vs tors. theta energy: -47.615
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: 2
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -594.453041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.453041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.691020 (E_RNA)
where:
Base-Base interactions energy: -441.902
where: short stacking energy: -165.910
Base-Backbone interact. energy: -0.150
local terms energy: -152.638570
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -22.299
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -24.680
tors. eta vs tors. theta energy: -50.939
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -587.640001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.640001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.709657 (E_RNA)
where:
Base-Base interactions energy: -430.329
where: short stacking energy: -166.466
Base-Backbone interact. energy: -0.122
local terms energy: -157.258026
where:
bonds (distance) C4'-P energy: -27.719
bonds (distance) P-C4' energy: -26.990
flat angles C4'-P-C4' energy: -32.003
flat angles P-C4'-P energy: -23.529
tors. eta vs tors. theta energy: -47.016
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -579.181744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.181744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.601171 (E_RNA)
where:
Base-Base interactions energy: -424.116
where: short stacking energy: -161.786
Base-Backbone interact. energy: -0.074
local terms energy: -156.301831
where:
bonds (distance) C4'-P energy: -29.556
bonds (distance) P-C4' energy: -21.848
flat angles C4'-P-C4' energy: -30.406
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -50.165
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -574.379588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.379588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.618586 (E_RNA)
where:
Base-Base interactions energy: -426.345
where: short stacking energy: -167.748
Base-Backbone interact. energy: -0.150
local terms energy: -148.123861
where:
bonds (distance) C4'-P energy: -18.801
bonds (distance) P-C4' energy: -26.148
flat angles C4'-P-C4' energy: -32.430
flat angles P-C4'-P energy: -22.272
tors. eta vs tors. theta energy: -48.474
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -558.102727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.102727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.177410 (E_RNA)
where:
Base-Base interactions energy: -422.616
where: short stacking energy: -155.216
Base-Backbone interact. energy: -0.441
local terms energy: -136.477046
where:
bonds (distance) C4'-P energy: -19.222
bonds (distance) P-C4' energy: -24.509
flat angles C4'-P-C4' energy: -26.792
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -41.959
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -566.225833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.225833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.886740 (E_RNA)
where:
Base-Base interactions energy: -421.150
where: short stacking energy: -163.063
Base-Backbone interact. energy: -0.014
local terms energy: -146.768806
where:
bonds (distance) C4'-P energy: -25.134
bonds (distance) P-C4' energy: -21.127
flat angles C4'-P-C4' energy: -30.065
flat angles P-C4'-P energy: -18.929
tors. eta vs tors. theta energy: -51.513
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -507.307030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.307030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.509060 (E_RNA)
where:
Base-Base interactions energy: -384.392
where: short stacking energy: -140.913
Base-Backbone interact. energy: -0.346
local terms energy: -122.770469
where:
bonds (distance) C4'-P energy: -14.741
bonds (distance) P-C4' energy: -19.481
flat angles C4'-P-C4' energy: -30.411
flat angles P-C4'-P energy: -20.881
tors. eta vs tors. theta energy: -37.255
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -479.004882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.004882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.554505 (E_RNA)
where:
Base-Base interactions energy: -357.441
where: short stacking energy: -139.129
Base-Backbone interact. energy: 1.552
local terms energy: -128.664958
where:
bonds (distance) C4'-P energy: -21.419
bonds (distance) P-C4' energy: -21.377
flat angles C4'-P-C4' energy: -32.612
flat angles P-C4'-P energy: -19.741
tors. eta vs tors. theta energy: -33.516
Dist. restrs. and SS energy: 5.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -611.753119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.753119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.975671 (E_RNA)
where:
Base-Base interactions energy: -445.886
where: short stacking energy: -170.752
Base-Backbone interact. energy: -0.476
local terms energy: -165.613430
where:
bonds (distance) C4'-P energy: -26.320
bonds (distance) P-C4' energy: -31.150
flat angles C4'-P-C4' energy: -32.510
flat angles P-C4'-P energy: -25.248
tors. eta vs tors. theta energy: -50.385
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: 2, replica: 3
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -608.278355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.278355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.520875 (E_RNA)
where:
Base-Base interactions energy: -443.223
where: short stacking energy: -163.402
Base-Backbone interact. energy: -0.001
local terms energy: -165.296247
where:
bonds (distance) C4'-P energy: -27.867
bonds (distance) P-C4' energy: -28.764
flat angles C4'-P-C4' energy: -30.607
flat angles P-C4'-P energy: -27.586
tors. eta vs tors. theta energy: -50.473
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -601.459832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.459832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.645732 (E_RNA)
where:
Base-Base interactions energy: -440.467
where: short stacking energy: -170.282
Base-Backbone interact. energy: -0.042
local terms energy: -161.137079
where:
bonds (distance) C4'-P energy: -27.456
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -30.512
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -50.121
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -585.663306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.663306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.225548 (E_RNA)
where:
Base-Base interactions energy: -423.692
where: short stacking energy: -162.083
Base-Backbone interact. energy: -0.001
local terms energy: -162.532336
where:
bonds (distance) C4'-P energy: -25.660
bonds (distance) P-C4' energy: -32.086
flat angles C4'-P-C4' energy: -28.905
flat angles P-C4'-P energy: -26.027
tors. eta vs tors. theta energy: -49.855
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -586.200660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.200660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.704331 (E_RNA)
where:
Base-Base interactions energy: -438.724
where: short stacking energy: -166.012
Base-Backbone interact. energy: -0.245
local terms energy: -147.969580
where:
bonds (distance) C4'-P energy: -27.688
bonds (distance) P-C4' energy: -26.715
flat angles C4'-P-C4' energy: -27.152
flat angles P-C4'-P energy: -16.369
tors. eta vs tors. theta energy: -50.046
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -568.075808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.075808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.619476 (E_RNA)
where:
Base-Base interactions energy: -413.444
where: short stacking energy: -156.871
Base-Backbone interact. energy: -0.211
local terms energy: -155.974587
where:
bonds (distance) C4'-P energy: -25.392
bonds (distance) P-C4' energy: -25.843
flat angles C4'-P-C4' energy: -37.155
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -46.355
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -573.983938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.983938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.471265 (E_RNA)
where:
Base-Base interactions energy: -424.631
where: short stacking energy: -160.420
Base-Backbone interact. energy: -0.530
local terms energy: -149.947983
where:
bonds (distance) C4'-P energy: -25.927
bonds (distance) P-C4' energy: -30.286
flat angles C4'-P-C4' energy: -30.261
flat angles P-C4'-P energy: -16.770
tors. eta vs tors. theta energy: -46.704
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -561.493908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.493908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.607146 (E_RNA)
where:
Base-Base interactions energy: -422.154
where: short stacking energy: -161.261
Base-Backbone interact. energy: -0.269
local terms energy: -139.184471
where:
bonds (distance) C4'-P energy: -22.169
bonds (distance) P-C4' energy: -16.197
flat angles C4'-P-C4' energy: -31.825
flat angles P-C4'-P energy: -25.384
tors. eta vs tors. theta energy: -43.608
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -512.403799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.403799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.787916 (E_RNA)
where:
Base-Base interactions energy: -391.969
where: short stacking energy: -142.594
Base-Backbone interact. energy: 2.752
local terms energy: -123.692409
where:
bonds (distance) C4'-P energy: -14.277
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -29.485
flat angles P-C4'-P energy: -15.199
tors. eta vs tors. theta energy: -36.919
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -480.712968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.712968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.178016 (E_RNA)
where:
Base-Base interactions energy: -363.841
where: short stacking energy: -138.348
Base-Backbone interact. energy: 1.194
local terms energy: -119.531417
where:
bonds (distance) C4'-P energy: -22.820
bonds (distance) P-C4' energy: -26.353
flat angles C4'-P-C4' energy: -23.257
flat angles P-C4'-P energy: -12.744
tors. eta vs tors. theta energy: -34.358
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -609.994985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.994985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.051778 (E_RNA)
where:
Base-Base interactions energy: -451.087
where: short stacking energy: -167.871
Base-Backbone interact. energy: -0.587
local terms energy: -158.377726
where:
bonds (distance) C4'-P energy: -22.344
bonds (distance) P-C4' energy: -21.944
flat angles C4'-P-C4' energy: -35.960
flat angles P-C4'-P energy: -28.519
tors. eta vs tors. theta energy: -49.610
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -603.147904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.147904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.669875 (E_RNA)
where:
Base-Base interactions energy: -438.319
where: short stacking energy: -167.454
Base-Backbone interact. energy: -0.122
local terms energy: -165.229075
where:
bonds (distance) C4'-P energy: -29.223
bonds (distance) P-C4' energy: -29.719
flat angles C4'-P-C4' energy: -31.264
flat angles P-C4'-P energy: -24.133
tors. eta vs tors. theta energy: -50.890
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -593.727654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.727654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.861384 (E_RNA)
where:
Base-Base interactions energy: -440.611
where: short stacking energy: -168.385
Base-Backbone interact. energy: -0.001
local terms energy: -153.248666
where:
bonds (distance) C4'-P energy: -30.321
bonds (distance) P-C4' energy: -18.334
flat angles C4'-P-C4' energy: -30.667
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -51.317
Dist. restrs. and SS energy: 0.134 (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: 9
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -589.532534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.532534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.611745 (E_RNA)
where:
Base-Base interactions energy: -429.964
where: short stacking energy: -164.521
Base-Backbone interact. energy: -0.001
local terms energy: -159.647256
where:
bonds (distance) C4'-P energy: -25.853
bonds (distance) P-C4' energy: -28.616
flat angles C4'-P-C4' energy: -32.296
flat angles P-C4'-P energy: -23.809
tors. eta vs tors. theta energy: -49.073
Dist. restrs. and SS energy: 0.079 (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: 2
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -582.927697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.927697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.381193 (E_RNA)
where:
Base-Base interactions energy: -429.707
where: short stacking energy: -167.717
Base-Backbone interact. energy: -0.005
local terms energy: -153.669723
where:
bonds (distance) C4'-P energy: -20.289
bonds (distance) P-C4' energy: -24.672
flat angles C4'-P-C4' energy: -32.616
flat angles P-C4'-P energy: -26.886
tors. eta vs tors. theta energy: -49.207
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: 10
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -572.763937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.763937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.917484 (E_RNA)
where:
Base-Base interactions energy: -417.511
where: short stacking energy: -167.042
Base-Backbone interact. energy: -0.003
local terms energy: -156.404302
where:
bonds (distance) C4'-P energy: -23.209
bonds (distance) P-C4' energy: -29.952
flat angles C4'-P-C4' energy: -31.443
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -49.612
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -562.662630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.662630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.832141 (E_RNA)
where:
Base-Base interactions energy: -424.063
where: short stacking energy: -159.098
Base-Backbone interact. energy: -0.084
local terms energy: -139.675414
where:
bonds (distance) C4'-P energy: -17.966
bonds (distance) P-C4' energy: -15.567
flat angles C4'-P-C4' energy: -29.573
flat angles P-C4'-P energy: -26.530
tors. eta vs tors. theta energy: -50.040
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -552.537508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.537508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.957607 (E_RNA)
where:
Base-Base interactions energy: -410.604
where: short stacking energy: -157.359
Base-Backbone interact. energy: -0.522
local terms energy: -141.831844
where:
bonds (distance) C4'-P energy: -24.502
bonds (distance) P-C4' energy: -24.525
flat angles C4'-P-C4' energy: -27.508
flat angles P-C4'-P energy: -22.246
tors. eta vs tors. theta energy: -43.050
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: 9, replica: 7
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -479.649398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.649398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.506430 (E_RNA)
where:
Base-Base interactions energy: -356.709
where: short stacking energy: -124.702
Base-Backbone interact. energy: 1.166
local terms energy: -125.770899
where:
bonds (distance) C4'-P energy: -28.153
bonds (distance) P-C4' energy: -24.057
flat angles C4'-P-C4' energy: -23.546
flat angles P-C4'-P energy: -14.689
tors. eta vs tors. theta energy: -35.326
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -491.409375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.409375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.415742 (E_RNA)
where:
Base-Base interactions energy: -374.529
where: short stacking energy: -135.773
Base-Backbone interact. energy: 0.073
local terms energy: -117.983544
where:
bonds (distance) C4'-P energy: -19.359
bonds (distance) P-C4' energy: -17.829
flat angles C4'-P-C4' energy: -27.371
flat angles P-C4'-P energy: -18.078
tors. eta vs tors. theta energy: -35.346
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -614.150578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.150578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.331373 (E_RNA)
where:
Base-Base interactions energy: -447.917
where: short stacking energy: -172.354
Base-Backbone interact. energy: -0.283
local terms energy: -166.132047
where:
bonds (distance) C4'-P energy: -28.362
bonds (distance) P-C4' energy: -30.351
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -24.963
tors. eta vs tors. theta energy: -50.211
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -615.787665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.787665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.979478 (E_RNA)
where:
Base-Base interactions energy: -443.420
where: short stacking energy: -167.451
Base-Backbone interact. energy: -0.000
local terms energy: -172.558939
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -34.660
flat angles C4'-P-C4' energy: -31.400
flat angles P-C4'-P energy: -26.691
tors. eta vs tors. theta energy: -52.749
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -586.158150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.158150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.282359 (E_RNA)
where:
Base-Base interactions energy: -424.592
where: short stacking energy: -164.079
Base-Backbone interact. energy: -0.002
local terms energy: -161.687497
where:
bonds (distance) C4'-P energy: -28.367
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -30.540
flat angles P-C4'-P energy: -24.173
tors. eta vs tors. theta energy: -48.593
Dist. restrs. and SS energy: 0.124 (S_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: 166
Temperature: 1.050000
Total energy: -588.158521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.158521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.410456 (E_RNA)
where:
Base-Base interactions energy: -426.883
where: short stacking energy: -169.302
Base-Backbone interact. energy: -0.000
local terms energy: -161.740034
where:
bonds (distance) C4'-P energy: -29.288
bonds (distance) P-C4' energy: -24.138
flat angles C4'-P-C4' energy: -29.016
flat angles P-C4'-P energy: -27.525
tors. eta vs tors. theta energy: -51.772
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -588.237457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.237457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.457570 (E_RNA)
where:
Base-Base interactions energy: -432.578
where: short stacking energy: -160.252
Base-Backbone interact. energy: -0.168
local terms energy: -155.710885
where:
bonds (distance) C4'-P energy: -27.364
bonds (distance) P-C4' energy: -28.515
flat angles C4'-P-C4' energy: -29.998
flat angles P-C4'-P energy: -22.597
tors. eta vs tors. theta energy: -47.236
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -579.299069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.299069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.610249 (E_RNA)
where:
Base-Base interactions energy: -423.405
where: short stacking energy: -160.276
Base-Backbone interact. energy: -0.588
local terms energy: -155.617466
where:
bonds (distance) C4'-P energy: -30.826
bonds (distance) P-C4' energy: -24.866
flat angles C4'-P-C4' energy: -31.967
flat angles P-C4'-P energy: -20.175
tors. eta vs tors. theta energy: -47.784
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -575.860195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.860195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.003857 (E_RNA)
where:
Base-Base interactions energy: -432.259
where: short stacking energy: -160.857
Base-Backbone interact. energy: -0.005
local terms energy: -143.740206
where:
bonds (distance) C4'-P energy: -26.093
bonds (distance) P-C4' energy: -26.120
flat angles C4'-P-C4' energy: -24.704
flat angles P-C4'-P energy: -20.099
tors. eta vs tors. theta energy: -46.725
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -551.970284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.970284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.733161 (E_RNA)
where:
Base-Base interactions energy: -416.126
where: short stacking energy: -158.408
Base-Backbone interact. energy: 1.894
local terms energy: -140.120282
where:
bonds (distance) C4'-P energy: -25.164
bonds (distance) P-C4' energy: -27.778
flat angles C4'-P-C4' energy: -22.423
flat angles P-C4'-P energy: -18.945
tors. eta vs tors. theta energy: -45.811
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -508.704836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.704836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.407683 (E_RNA)
where:
Base-Base interactions energy: -379.797
where: short stacking energy: -139.211
Base-Backbone interact. energy: 2.716
local terms energy: -133.603318
where:
bonds (distance) C4'-P energy: -27.383
bonds (distance) P-C4' energy: -21.761
flat angles C4'-P-C4' energy: -29.112
flat angles P-C4'-P energy: -17.961
tors. eta vs tors. theta energy: -37.386
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -481.371525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.371525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.330210 (E_RNA)
where:
Base-Base interactions energy: -368.729
where: short stacking energy: -139.281
Base-Backbone interact. energy: -0.023
local terms energy: -117.317384
where:
bonds (distance) C4'-P energy: -17.950
bonds (distance) P-C4' energy: -21.413
flat angles C4'-P-C4' energy: -22.898
flat angles P-C4'-P energy: -17.440
tors. eta vs tors. theta energy: -37.617
Dist. restrs. and SS energy: 2.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -606.999667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.999667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.146088 (E_RNA)
where:
Base-Base interactions energy: -446.837
where: short stacking energy: -170.788
Base-Backbone interact. energy: -0.004
local terms energy: -160.305401
where:
bonds (distance) C4'-P energy: -27.373
bonds (distance) P-C4' energy: -32.224
flat angles C4'-P-C4' energy: -29.067
flat angles P-C4'-P energy: -25.058
tors. eta vs tors. theta energy: -46.584
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -614.952008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.952008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.255310 (E_RNA)
where:
Base-Base interactions energy: -446.647
where: short stacking energy: -172.158
Base-Backbone interact. energy: -0.001
local terms energy: -168.607874
where:
bonds (distance) C4'-P energy: -31.276
bonds (distance) P-C4' energy: -27.752
flat angles C4'-P-C4' energy: -33.720
flat angles P-C4'-P energy: -25.195
tors. eta vs tors. theta energy: -50.664
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -597.543626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.543626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.705113 (E_RNA)
where:
Base-Base interactions energy: -438.076
where: short stacking energy: -165.999
Base-Backbone interact. energy: -0.289
local terms energy: -160.045928
where:
bonds (distance) C4'-P energy: -24.807
bonds (distance) P-C4' energy: -23.162
flat angles C4'-P-C4' energy: -35.086
flat angles P-C4'-P energy: -28.483
tors. eta vs tors. theta energy: -48.509
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -594.890320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.890320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.039293 (E_RNA)
where:
Base-Base interactions energy: -431.138
where: short stacking energy: -162.653
Base-Backbone interact. energy: -0.002
local terms energy: -164.665251
where:
bonds (distance) C4'-P energy: -26.820
bonds (distance) P-C4' energy: -29.604
flat angles C4'-P-C4' energy: -33.049
flat angles P-C4'-P energy: -24.259
tors. eta vs tors. theta energy: -50.932
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -590.236694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.236694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.400839 (E_RNA)
where:
Base-Base interactions energy: -443.534
where: short stacking energy: -166.196
Base-Backbone interact. energy: -0.006
local terms energy: -146.860802
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -12.819
flat angles C4'-P-C4' energy: -34.054
flat angles P-C4'-P energy: -24.724
tors. eta vs tors. theta energy: -51.521
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -575.560954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.560954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.050003 (E_RNA)
where:
Base-Base interactions energy: -431.365
where: short stacking energy: -165.766
Base-Backbone interact. energy: -0.001
local terms energy: -144.684697
where:
bonds (distance) C4'-P energy: -22.033
bonds (distance) P-C4' energy: -18.751
flat angles C4'-P-C4' energy: -30.846
flat angles P-C4'-P energy: -20.791
tors. eta vs tors. theta energy: -52.265
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: 7, replica: 6
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -566.440590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.440590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.631596 (E_RNA)
where:
Base-Base interactions energy: -414.448
where: short stacking energy: -153.064
Base-Backbone interact. energy: -0.003
local terms energy: -152.596105
where:
bonds (distance) C4'-P energy: -25.811
bonds (distance) P-C4' energy: -22.584
flat angles C4'-P-C4' energy: -32.041
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -47.534
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -537.974267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.974267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.910565 (E_RNA)
where:
Base-Base interactions energy: -400.812
where: short stacking energy: -146.789
Base-Backbone interact. energy: -0.294
local terms energy: -137.804694
where:
bonds (distance) C4'-P energy: -25.075
bonds (distance) P-C4' energy: -21.839
flat angles C4'-P-C4' energy: -29.899
flat angles P-C4'-P energy: -15.781
tors. eta vs tors. theta energy: -45.210
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: 9, replica: 4
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -507.695157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.695157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.270431 (E_RNA)
where:
Base-Base interactions energy: -386.205
where: short stacking energy: -146.472
Base-Backbone interact. energy: -0.270
local terms energy: -122.795316
where:
bonds (distance) C4'-P energy: -21.510
bonds (distance) P-C4' energy: -20.418
flat angles C4'-P-C4' energy: -23.472
flat angles P-C4'-P energy: -17.689
tors. eta vs tors. theta energy: -39.706
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -466.657817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.657817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.207669 (E_RNA)
where:
Base-Base interactions energy: -346.737
where: short stacking energy: -133.176
Base-Backbone interact. energy: -0.337
local terms energy: -126.133041
where:
bonds (distance) C4'-P energy: -20.227
bonds (distance) P-C4' energy: -25.032
flat angles C4'-P-C4' energy: -26.793
flat angles P-C4'-P energy: -17.530
tors. eta vs tors. theta energy: -36.551
Dist. restrs. and SS energy: 6.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -608.665011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.665011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.880379 (E_RNA)
where:
Base-Base interactions energy: -445.107
where: short stacking energy: -169.535
Base-Backbone interact. energy: -0.041
local terms energy: -163.732496
where:
bonds (distance) C4'-P energy: -29.952
bonds (distance) P-C4' energy: -28.099
flat angles C4'-P-C4' energy: -33.637
flat angles P-C4'-P energy: -22.988
tors. eta vs tors. theta energy: -49.056
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -614.137117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.137117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.326948 (E_RNA)
where:
Base-Base interactions energy: -451.166
where: short stacking energy: -175.427
Base-Backbone interact. energy: -0.007
local terms energy: -163.154425
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -30.854
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -24.803
tors. eta vs tors. theta energy: -51.196
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -595.950002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.950002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.472865 (E_RNA)
where:
Base-Base interactions energy: -435.431
where: short stacking energy: -166.011
Base-Backbone interact. energy: -0.122
local terms energy: -161.154059
where:
bonds (distance) C4'-P energy: -28.763
bonds (distance) P-C4' energy: -25.385
flat angles C4'-P-C4' energy: -34.196
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -49.193
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -584.466353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.466353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.811945 (E_RNA)
where:
Base-Base interactions energy: -434.132
where: short stacking energy: -170.189
Base-Backbone interact. energy: -0.240
local terms energy: -150.439545
where:
bonds (distance) C4'-P energy: -23.035
bonds (distance) P-C4' energy: -31.695
flat angles C4'-P-C4' energy: -27.842
flat angles P-C4'-P energy: -20.250
tors. eta vs tors. theta energy: -47.618
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -588.177430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.177430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.331034 (E_RNA)
where:
Base-Base interactions energy: -437.679
where: short stacking energy: -167.542
Base-Backbone interact. energy: -0.003
local terms energy: -150.649149
where:
bonds (distance) C4'-P energy: -21.814
bonds (distance) P-C4' energy: -24.947
flat angles C4'-P-C4' energy: -29.977
flat angles P-C4'-P energy: -24.326
tors. eta vs tors. theta energy: -49.584
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -586.678014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.678014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.820056 (E_RNA)
where:
Base-Base interactions energy: -431.960
where: short stacking energy: -163.771
Base-Backbone interact. energy: -0.001
local terms energy: -154.858999
where:
bonds (distance) C4'-P energy: -23.606
bonds (distance) P-C4' energy: -22.906
flat angles C4'-P-C4' energy: -35.437
flat angles P-C4'-P energy: -23.496
tors. eta vs tors. theta energy: -49.414
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: 7, replica: 6
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -568.091651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.091651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.279020 (E_RNA)
where:
Base-Base interactions energy: -424.551
where: short stacking energy: -157.713
Base-Backbone interact. energy: -0.041
local terms energy: -143.686777
where:
bonds (distance) C4'-P energy: -24.027
bonds (distance) P-C4' energy: -24.902
flat angles C4'-P-C4' energy: -26.461
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -47.579
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -534.208317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.208317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.600082 (E_RNA)
where:
Base-Base interactions energy: -395.807
where: short stacking energy: -150.960
Base-Backbone interact. energy: -1.172
local terms energy: -138.621722
where:
bonds (distance) C4'-P energy: -19.105
bonds (distance) P-C4' energy: -23.045
flat angles C4'-P-C4' energy: -29.088
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -45.072
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: 9, replica: 4
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -518.534536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.534536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.712094 (E_RNA)
where:
Base-Base interactions energy: -380.647
where: short stacking energy: -141.108
Base-Backbone interact. energy: -0.284
local terms energy: -139.344446
where:
bonds (distance) C4'-P energy: -21.858
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -33.429
flat angles P-C4'-P energy: -17.003
tors. eta vs tors. theta energy: -39.198
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -483.016130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.016130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.423879 (E_RNA)
where:
Base-Base interactions energy: -365.590
where: short stacking energy: -140.187
Base-Backbone interact. energy: -0.813
local terms energy: -120.663366
where:
bonds (distance) C4'-P energy: -19.494
bonds (distance) P-C4' energy: -22.213
flat angles C4'-P-C4' energy: -26.235
flat angles P-C4'-P energy: -14.444
tors. eta vs tors. theta energy: -38.279
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -613.731226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.731226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.962192 (E_RNA)
where:
Base-Base interactions energy: -442.894
where: short stacking energy: -172.224
Base-Backbone interact. energy: -0.003
local terms energy: -171.065561
where:
bonds (distance) C4'-P energy: -26.062
bonds (distance) P-C4' energy: -33.489
flat angles C4'-P-C4' energy: -32.117
flat angles P-C4'-P energy: -26.247
tors. eta vs tors. theta energy: -53.149
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: 8
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -605.590097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.590097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.733899 (E_RNA)
where:
Base-Base interactions energy: -445.986
where: short stacking energy: -173.964
Base-Backbone interact. energy: -0.002
local terms energy: -159.746635
where:
bonds (distance) C4'-P energy: -26.728
bonds (distance) P-C4' energy: -26.277
flat angles C4'-P-C4' energy: -32.208
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -50.464
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -597.716251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.716251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.818253 (E_RNA)
where:
Base-Base interactions energy: -444.150
where: short stacking energy: -165.619
Base-Backbone interact. energy: -0.003
local terms energy: -153.670304
where:
bonds (distance) C4'-P energy: -26.036
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -29.741
flat angles P-C4'-P energy: -21.245
tors. eta vs tors. theta energy: -48.503
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -593.140203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.140203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.400941 (E_RNA)
where:
Base-Base interactions energy: -438.864
where: short stacking energy: -171.813
Base-Backbone interact. energy: -0.592
local terms energy: -153.944837
where:
bonds (distance) C4'-P energy: -23.959
bonds (distance) P-C4' energy: -26.070
flat angles C4'-P-C4' energy: -29.559
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -52.310
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -583.666491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.666491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.747082 (E_RNA)
where:
Base-Base interactions energy: -422.813
where: short stacking energy: -153.342
Base-Backbone interact. energy: -0.002
local terms energy: -160.932075
where:
bonds (distance) C4'-P energy: -26.230
bonds (distance) P-C4' energy: -30.577
flat angles C4'-P-C4' energy: -34.693
flat angles P-C4'-P energy: -22.689
tors. eta vs tors. theta energy: -46.743
Dist. restrs. and SS energy: 0.081 (S_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: 169
Temperature: 1.150000
Total energy: -585.933341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.933341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.255739 (E_RNA)
where:
Base-Base interactions energy: -434.422
where: short stacking energy: -164.268
Base-Backbone interact. energy: -0.125
local terms energy: -151.709349
where:
bonds (distance) C4'-P energy: -20.730
bonds (distance) P-C4' energy: -24.472
flat angles C4'-P-C4' energy: -32.238
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -51.399
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -563.836676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.836676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.145023 (E_RNA)
where:
Base-Base interactions energy: -419.602
where: short stacking energy: -165.064
Base-Backbone interact. energy: -0.001
local terms energy: -144.541526
where:
bonds (distance) C4'-P energy: -17.677
bonds (distance) P-C4' energy: -27.754
flat angles C4'-P-C4' energy: -28.778
flat angles P-C4'-P energy: -23.487
tors. eta vs tors. theta energy: -46.846
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: 8, replica: 5
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -533.660003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.660003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.406508 (E_RNA)
where:
Base-Base interactions energy: -401.661
where: short stacking energy: -150.334
Base-Backbone interact. energy: -0.312
local terms energy: -132.433550
where:
bonds (distance) C4'-P energy: -21.444
bonds (distance) P-C4' energy: -22.210
flat angles C4'-P-C4' energy: -26.382
flat angles P-C4'-P energy: -18.739
tors. eta vs tors. theta energy: -43.659
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: 9, replica: 4
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -496.030233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.030233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.685854 (E_RNA)
where:
Base-Base interactions energy: -372.458
where: short stacking energy: -134.223
Base-Backbone interact. energy: 0.738
local terms energy: -124.965106
where:
bonds (distance) C4'-P energy: -20.517
bonds (distance) P-C4' energy: -24.473
flat angles C4'-P-C4' energy: -28.731
flat angles P-C4'-P energy: -14.133
tors. eta vs tors. theta energy: -37.111
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: 10, replica: 7
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -467.337088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.337088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.640832 (E_RNA)
where:
Base-Base interactions energy: -361.143
where: short stacking energy: -133.279
Base-Backbone interact. energy: -0.277
local terms energy: -109.500714
where:
bonds (distance) C4'-P energy: -19.840
bonds (distance) P-C4' energy: -18.749
flat angles C4'-P-C4' energy: -22.076
flat angles P-C4'-P energy: -13.829
tors. eta vs tors. theta energy: -35.006
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -616.170517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.170517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.377276 (E_RNA)
where:
Base-Base interactions energy: -451.067
where: short stacking energy: -174.508
Base-Backbone interact. energy: -0.457
local terms energy: -164.853429
where:
bonds (distance) C4'-P energy: -27.005
bonds (distance) P-C4' energy: -32.754
flat angles C4'-P-C4' energy: -32.242
flat angles P-C4'-P energy: -24.921
tors. eta vs tors. theta energy: -47.932
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -608.513882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.513882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.591324 (E_RNA)
where:
Base-Base interactions energy: -448.103
where: short stacking energy: -170.099
Base-Backbone interact. energy: -0.043
local terms energy: -160.445256
where:
bonds (distance) C4'-P energy: -25.327
bonds (distance) P-C4' energy: -27.177
flat angles C4'-P-C4' energy: -32.491
flat angles P-C4'-P energy: -24.899
tors. eta vs tors. theta energy: -50.552
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -588.838079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.838079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.300723 (E_RNA)
where:
Base-Base interactions energy: -439.148
where: short stacking energy: -166.748
Base-Backbone interact. energy: -0.044
local terms energy: -150.162211
where:
bonds (distance) C4'-P energy: -21.151
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -30.152
flat angles P-C4'-P energy: -23.903
tors. eta vs tors. theta energy: -48.860
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -592.768316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.768316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.192913 (E_RNA)
where:
Base-Base interactions energy: -439.660
where: short stacking energy: -171.463
Base-Backbone interact. energy: -0.004
local terms energy: -153.528640
where:
bonds (distance) C4'-P energy: -22.744
bonds (distance) P-C4' energy: -22.108
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -24.903
tors. eta vs tors. theta energy: -50.319
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: 5, replica: 10
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -583.864530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.864530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.051250 (E_RNA)
where:
Base-Base interactions energy: -433.875
where: short stacking energy: -164.445
Base-Backbone interact. energy: -0.001
local terms energy: -150.174453
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -21.548
flat angles C4'-P-C4' energy: -31.972
flat angles P-C4'-P energy: -23.365
tors. eta vs tors. theta energy: -49.030
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -575.179907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.179907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.430314 (E_RNA)
where:
Base-Base interactions energy: -429.617
where: short stacking energy: -165.818
Base-Backbone interact. energy: -0.012
local terms energy: -145.801568
where:
bonds (distance) C4'-P energy: -24.230
bonds (distance) P-C4' energy: -24.936
flat angles C4'-P-C4' energy: -28.292
flat angles P-C4'-P energy: -20.044
tors. eta vs tors. theta energy: -48.299
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -552.054162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.054162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.211973 (E_RNA)
where:
Base-Base interactions energy: -417.791
where: short stacking energy: -155.600
Base-Backbone interact. energy: -0.259
local terms energy: -134.162399
where:
bonds (distance) C4'-P energy: -23.750
bonds (distance) P-C4' energy: -19.076
flat angles C4'-P-C4' energy: -23.864
flat angles P-C4'-P energy: -17.797
tors. eta vs tors. theta energy: -49.675
Dist. restrs. and SS energy: 0.158 (S_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: 170
Temperature: 1.250000
Total energy: -557.626612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.626612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.389675 (E_RNA)
where:
Base-Base interactions energy: -420.703
where: short stacking energy: -168.330
Base-Backbone interact. energy: -0.002
local terms energy: -137.684548
where:
bonds (distance) C4'-P energy: -22.392
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -17.197
tors. eta vs tors. theta energy: -50.251
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: 9, replica: 4
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -498.629845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.629845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.236653 (E_RNA)
where:
Base-Base interactions energy: -370.996
where: short stacking energy: -142.960
Base-Backbone interact. energy: -0.485
local terms energy: -131.299643
where:
bonds (distance) C4'-P energy: -28.002
bonds (distance) P-C4' energy: -27.071
flat angles C4'-P-C4' energy: -29.310
flat angles P-C4'-P energy: -13.981
tors. eta vs tors. theta energy: -32.936
Dist. restrs. and SS energy: 2.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -481.900036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.900036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.418249 (E_RNA)
where:
Base-Base interactions energy: -365.339
where: short stacking energy: -130.825
Base-Backbone interact. energy: -0.071
local terms energy: -117.008911
where:
bonds (distance) C4'-P energy: -26.487
bonds (distance) P-C4' energy: -19.301
flat angles C4'-P-C4' energy: -24.806
flat angles P-C4'-P energy: -13.928
tors. eta vs tors. theta energy: -32.487
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: 1, replica: 1
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -613.620894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.620894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.656672 (E_RNA)
where:
Base-Base interactions energy: -447.976
where: short stacking energy: -174.776
Base-Backbone interact. energy: -0.015
local terms energy: -165.665807
where:
bonds (distance) C4'-P energy: -34.582
bonds (distance) P-C4' energy: -24.398
flat angles C4'-P-C4' energy: -33.631
flat angles P-C4'-P energy: -22.532
tors. eta vs tors. theta energy: -50.522
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -605.618042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.618042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.074031 (E_RNA)
where:
Base-Base interactions energy: -448.895
where: short stacking energy: -173.533
Base-Backbone interact. energy: -0.041
local terms energy: -157.137280
where:
bonds (distance) C4'-P energy: -27.208
bonds (distance) P-C4' energy: -27.081
flat angles C4'-P-C4' energy: -31.856
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -50.368
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -588.179989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.179989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.426135 (E_RNA)
where:
Base-Base interactions energy: -441.269
where: short stacking energy: -170.485
Base-Backbone interact. energy: -0.003
local terms energy: -147.693828
where:
bonds (distance) C4'-P energy: -24.460
bonds (distance) P-C4' energy: -21.070
flat angles C4'-P-C4' energy: -28.567
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -48.646
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -595.761920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.761920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.075507 (E_RNA)
where:
Base-Base interactions energy: -436.177
where: short stacking energy: -164.886
Base-Backbone interact. energy: -0.041
local terms energy: -159.857456
where:
bonds (distance) C4'-P energy: -29.079
bonds (distance) P-C4' energy: -26.367
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -20.780
tors. eta vs tors. theta energy: -50.752
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -600.959530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.959530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.647095 (E_RNA)
where:
Base-Base interactions energy: -433.898
where: short stacking energy: -168.770
Base-Backbone interact. energy: -0.575
local terms energy: -167.174425
where:
bonds (distance) C4'-P energy: -29.876
bonds (distance) P-C4' energy: -26.188
flat angles C4'-P-C4' energy: -32.167
flat angles P-C4'-P energy: -28.581
tors. eta vs tors. theta energy: -50.362
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: 6, replica: 5
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -574.770001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.770001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.253853 (E_RNA)
where:
Base-Base interactions energy: -429.615
where: short stacking energy: -164.886
Base-Backbone interact. energy: -0.337
local terms energy: -146.267179
where:
bonds (distance) C4'-P energy: -21.746
bonds (distance) P-C4' energy: -20.162
flat angles C4'-P-C4' energy: -29.705
flat angles P-C4'-P energy: -24.921
tors. eta vs tors. theta energy: -49.733
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -574.756684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.756684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.088820 (E_RNA)
where:
Base-Base interactions energy: -424.876
where: short stacking energy: -161.502
Base-Backbone interact. energy: -0.118
local terms energy: -150.094860
where:
bonds (distance) C4'-P energy: -22.863
bonds (distance) P-C4' energy: -18.907
flat angles C4'-P-C4' energy: -32.240
flat angles P-C4'-P energy: -24.399
tors. eta vs tors. theta energy: -51.686
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -526.038636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.038636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.371438 (E_RNA)
where:
Base-Base interactions energy: -389.091
where: short stacking energy: -146.097
Base-Backbone interact. energy: -0.198
local terms energy: -140.679522
where:
bonds (distance) C4'-P energy: -21.714
bonds (distance) P-C4' energy: -29.549
flat angles C4'-P-C4' energy: -30.135
flat angles P-C4'-P energy: -21.607
tors. eta vs tors. theta energy: -37.675
Dist. restrs. and SS energy: 3.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -550.167935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.167935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.789431 (E_RNA)
where:
Base-Base interactions energy: -411.032
where: short stacking energy: -155.557
Base-Backbone interact. energy: -0.032
local terms energy: -139.725318
where:
bonds (distance) C4'-P energy: -20.583
bonds (distance) P-C4' energy: -14.376
flat angles C4'-P-C4' energy: -33.324
flat angles P-C4'-P energy: -23.783
tors. eta vs tors. theta energy: -47.659
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: 10, replica: 7
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -483.343948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.343948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.050441 (E_RNA)
where:
Base-Base interactions energy: -390.725
where: short stacking energy: -143.039
Base-Backbone interact. energy: 7.579
local terms energy: -102.438201
where:
bonds (distance) C4'-P energy: -17.156
bonds (distance) P-C4' energy: -7.768
flat angles C4'-P-C4' energy: -27.466
flat angles P-C4'-P energy: -14.422
tors. eta vs tors. theta energy: -35.626
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -620.024828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.024828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.074203 (E_RNA)
where:
Base-Base interactions energy: -450.783
where: short stacking energy: -173.395
Base-Backbone interact. energy: -0.002
local terms energy: -169.289059
where:
bonds (distance) C4'-P energy: -32.184
bonds (distance) P-C4' energy: -28.654
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -25.264
tors. eta vs tors. theta energy: -51.475
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -610.468015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.468015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.684716 (E_RNA)
where:
Base-Base interactions energy: -453.041
where: short stacking energy: -173.031
Base-Backbone interact. energy: -0.004
local terms energy: -157.639155
where:
bonds (distance) C4'-P energy: -19.798
bonds (distance) P-C4' energy: -29.013
flat angles C4'-P-C4' energy: -32.882
flat angles P-C4'-P energy: -25.172
tors. eta vs tors. theta energy: -50.774
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -603.078338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.078338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.287331 (E_RNA)
where:
Base-Base interactions energy: -436.658
where: short stacking energy: -167.085
Base-Backbone interact. energy: 0.133
local terms energy: -166.762332
where:
bonds (distance) C4'-P energy: -27.934
bonds (distance) P-C4' energy: -31.175
flat angles C4'-P-C4' energy: -32.110
flat angles P-C4'-P energy: -26.155
tors. eta vs tors. theta energy: -49.388
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -585.234837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.234837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.792865 (E_RNA)
where:
Base-Base interactions energy: -425.971
where: short stacking energy: -161.030
Base-Backbone interact. energy: -0.042
local terms energy: -159.779086
where:
bonds (distance) C4'-P energy: -29.514
bonds (distance) P-C4' energy: -23.875
flat angles C4'-P-C4' energy: -34.903
flat angles P-C4'-P energy: -20.778
tors. eta vs tors. theta energy: -50.709
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: 3
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -590.039305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.039305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.304048 (E_RNA)
where:
Base-Base interactions energy: -430.515
where: short stacking energy: -161.596
Base-Backbone interact. energy: -0.001
local terms energy: -159.787991
where:
bonds (distance) C4'-P energy: -27.815
bonds (distance) P-C4' energy: -28.322
flat angles C4'-P-C4' energy: -32.122
flat angles P-C4'-P energy: -23.512
tors. eta vs tors. theta energy: -48.017
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -562.625573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.625573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.156774 (E_RNA)
where:
Base-Base interactions energy: -421.600
where: short stacking energy: -158.455
Base-Backbone interact. energy: -0.081
local terms energy: -141.475263
where:
bonds (distance) C4'-P energy: -21.567
bonds (distance) P-C4' energy: -18.125
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -21.694
tors. eta vs tors. theta energy: -50.147
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: 2
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -574.304774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.304774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.796693 (E_RNA)
where:
Base-Base interactions energy: -420.663
where: short stacking energy: -162.372
Base-Backbone interact. energy: -0.012
local terms energy: -154.121570
where:
bonds (distance) C4'-P energy: -22.405
bonds (distance) P-C4' energy: -26.539
flat angles C4'-P-C4' energy: -33.529
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -47.774
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: 8, replica: 4
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -511.323012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.323012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.404960 (E_RNA)
where:
Base-Base interactions energy: -390.298
where: short stacking energy: -145.435
Base-Backbone interact. energy: -0.292
local terms energy: -121.814983
where:
bonds (distance) C4'-P energy: -21.225
bonds (distance) P-C4' energy: -21.484
flat angles C4'-P-C4' energy: -26.785
flat angles P-C4'-P energy: -15.168
tors. eta vs tors. theta energy: -37.152
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: 9, replica: 6
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -556.804197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.804197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.564741 (E_RNA)
where:
Base-Base interactions energy: -422.414
where: short stacking energy: -157.928
Base-Backbone interact. energy: -0.008
local terms energy: -135.142990
where:
bonds (distance) C4'-P energy: -24.706
bonds (distance) P-C4' energy: -16.937
flat angles C4'-P-C4' energy: -22.645
flat angles P-C4'-P energy: -22.389
tors. eta vs tors. theta energy: -48.465
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: 10, replica: 7
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -519.471964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.471964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.381278 (E_RNA)
where:
Base-Base interactions energy: -393.198
where: short stacking energy: -142.040
Base-Backbone interact. energy: 0.448
local terms energy: -127.630967
where:
bonds (distance) C4'-P energy: -20.829
bonds (distance) P-C4' energy: -22.984
flat angles C4'-P-C4' energy: -27.063
flat angles P-C4'-P energy: -19.282
tors. eta vs tors. theta energy: -37.473
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: 1, replica: 1
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -611.387262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.387262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.832077 (E_RNA)
where:
Base-Base interactions energy: -451.892
where: short stacking energy: -173.216
Base-Backbone interact. energy: -0.005
local terms energy: -159.935998
where:
bonds (distance) C4'-P energy: -23.446
bonds (distance) P-C4' energy: -29.515
flat angles C4'-P-C4' energy: -34.602
flat angles P-C4'-P energy: -22.263
tors. eta vs tors. theta energy: -50.110
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: 2, replica: 8
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -610.861204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.861204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.100402 (E_RNA)
where:
Base-Base interactions energy: -453.332
where: short stacking energy: -177.148
Base-Backbone interact. energy: -0.213
local terms energy: -157.556264
where:
bonds (distance) C4'-P energy: -21.789
bonds (distance) P-C4' energy: -25.902
flat angles C4'-P-C4' energy: -33.827
flat angles P-C4'-P energy: -25.164
tors. eta vs tors. theta energy: -50.874
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -598.882787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.882787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.648081 (E_RNA)
where:
Base-Base interactions energy: -440.814
where: short stacking energy: -174.710
Base-Backbone interact. energy: -0.005
local terms energy: -158.829438
where:
bonds (distance) C4'-P energy: -24.326
bonds (distance) P-C4' energy: -29.092
flat angles C4'-P-C4' energy: -35.537
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -50.191
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: 4, replica: 9
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -591.409753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.409753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.253824 (E_RNA)
where:
Base-Base interactions energy: -428.001
where: short stacking energy: -162.895
Base-Backbone interact. energy: -0.001
local terms energy: -164.251457
where:
bonds (distance) C4'-P energy: -25.127
bonds (distance) P-C4' energy: -34.507
flat angles C4'-P-C4' energy: -30.350
flat angles P-C4'-P energy: -26.420
tors. eta vs tors. theta energy: -47.847
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -587.975262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.975262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.465854 (E_RNA)
where:
Base-Base interactions energy: -432.926
where: short stacking energy: -162.425
Base-Backbone interact. energy: -0.001
local terms energy: -156.045578
where:
bonds (distance) C4'-P energy: -29.898
bonds (distance) P-C4' energy: -22.144
flat angles C4'-P-C4' energy: -33.294
flat angles P-C4'-P energy: -23.796
tors. eta vs tors. theta energy: -46.914
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -577.845604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.845604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.363553 (E_RNA)
where:
Base-Base interactions energy: -430.933
where: short stacking energy: -162.310
Base-Backbone interact. energy: -0.047
local terms energy: -147.383587
where:
bonds (distance) C4'-P energy: -19.655
bonds (distance) P-C4' energy: -24.148
flat angles C4'-P-C4' energy: -31.249
flat angles P-C4'-P energy: -22.575
tors. eta vs tors. theta energy: -49.756
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -551.993222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.993222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.560445 (E_RNA)
where:
Base-Base interactions energy: -410.426
where: short stacking energy: -156.887
Base-Backbone interact. energy: -0.222
local terms energy: -141.912100
where:
bonds (distance) C4'-P energy: -29.925
bonds (distance) P-C4' energy: -20.372
flat angles C4'-P-C4' energy: -24.925
flat angles P-C4'-P energy: -18.932
tors. eta vs tors. theta energy: -47.759
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -554.477926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.477926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.845753 (E_RNA)
where:
Base-Base interactions energy: -412.068
where: short stacking energy: -160.262
Base-Backbone interact. energy: -0.002
local terms energy: -142.776331
where:
bonds (distance) C4'-P energy: -15.263
bonds (distance) P-C4' energy: -26.748
flat angles C4'-P-C4' energy: -29.192
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -49.351
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -516.415558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.415558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.200568 (E_RNA)
where:
Base-Base interactions energy: -394.948
where: short stacking energy: -148.053
Base-Backbone interact. energy: 4.321
local terms energy: -126.573352
where:
bonds (distance) C4'-P energy: -17.149
bonds (distance) P-C4' energy: -27.982
flat angles C4'-P-C4' energy: -23.824
flat angles P-C4'-P energy: -16.847
tors. eta vs tors. theta energy: -40.772
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: 10, replica: 7
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -512.863174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.863174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.831249 (E_RNA)
where:
Base-Base interactions energy: -383.532
where: short stacking energy: -144.170
Base-Backbone interact. energy: 1.176
local terms energy: -131.474553
where:
bonds (distance) C4'-P energy: -14.126
bonds (distance) P-C4' energy: -29.505
flat angles C4'-P-C4' energy: -29.662
flat angles P-C4'-P energy: -19.754
tors. eta vs tors. theta energy: -38.428
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: 174
Temperature: 0.900000
Total energy: -620.117880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.117880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.337080 (E_RNA)
where:
Base-Base interactions energy: -451.777
where: short stacking energy: -172.808
Base-Backbone interact. energy: -0.000
local terms energy: -168.559793
where:
bonds (distance) C4'-P energy: -30.336
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -31.448
flat angles P-C4'-P energy: -27.986
tors. eta vs tors. theta energy: -51.647
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -614.140623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.140623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.150091 (E_RNA)
where:
Base-Base interactions energy: -449.506
where: short stacking energy: -167.439
Base-Backbone interact. energy: -0.876
local terms energy: -163.767950
where:
bonds (distance) C4'-P energy: -26.023
bonds (distance) P-C4' energy: -28.463
flat angles C4'-P-C4' energy: -34.059
flat angles P-C4'-P energy: -26.759
tors. eta vs tors. theta energy: -48.464
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -599.656099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.656099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.024430 (E_RNA)
where:
Base-Base interactions energy: -441.226
where: short stacking energy: -170.740
Base-Backbone interact. energy: -0.213
local terms energy: -159.466997
where:
bonds (distance) C4'-P energy: -27.269
bonds (distance) P-C4' energy: -28.953
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -21.534
tors. eta vs tors. theta energy: -50.705
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -593.127037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.127037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.462568 (E_RNA)
where:
Base-Base interactions energy: -437.629
where: short stacking energy: -166.357
Base-Backbone interact. energy: -0.000
local terms energy: -156.885588
where:
bonds (distance) C4'-P energy: -24.114
bonds (distance) P-C4' energy: -29.333
flat angles C4'-P-C4' energy: -29.739
flat angles P-C4'-P energy: -24.396
tors. eta vs tors. theta energy: -49.302
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -589.541037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.541037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.612144 (E_RNA)
where:
Base-Base interactions energy: -442.065
where: short stacking energy: -169.952
Base-Backbone interact. energy: -0.499
local terms energy: -147.047858
where:
bonds (distance) C4'-P energy: -26.437
bonds (distance) P-C4' energy: -20.685
flat angles C4'-P-C4' energy: -27.447
flat angles P-C4'-P energy: -21.626
tors. eta vs tors. theta energy: -50.853
Dist. restrs. and SS energy: 0.071 (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: 3
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -587.843500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.843500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.362697 (E_RNA)
where:
Base-Base interactions energy: -435.103
where: short stacking energy: -167.681
Base-Backbone interact. energy: -0.023
local terms energy: -153.236321
where:
bonds (distance) C4'-P energy: -21.650
bonds (distance) P-C4' energy: -29.166
flat angles C4'-P-C4' energy: -31.287
flat angles P-C4'-P energy: -22.104
tors. eta vs tors. theta energy: -49.029
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: 7, replica: 6
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -571.402504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.402504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.867185 (E_RNA)
where:
Base-Base interactions energy: -427.827
where: short stacking energy: -166.768
Base-Backbone interact. energy: -0.240
local terms energy: -143.800513
where:
bonds (distance) C4'-P energy: -24.255
bonds (distance) P-C4' energy: -21.814
flat angles C4'-P-C4' energy: -31.404
flat angles P-C4'-P energy: -20.021
tors. eta vs tors. theta energy: -46.306
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -546.395899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.395899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.762555 (E_RNA)
where:
Base-Base interactions energy: -418.530
where: short stacking energy: -160.409
Base-Backbone interact. energy: -0.241
local terms energy: -128.348796
where:
bonds (distance) C4'-P energy: -13.580
bonds (distance) P-C4' energy: -20.404
flat angles C4'-P-C4' energy: -29.635
flat angles P-C4'-P energy: -19.355
tors. eta vs tors. theta energy: -45.375
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -515.522049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.522049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.373009 (E_RNA)
where:
Base-Base interactions energy: -387.219
where: short stacking energy: -142.076
Base-Backbone interact. energy: 1.654
local terms energy: -136.807753
where:
bonds (distance) C4'-P energy: -21.557
bonds (distance) P-C4' energy: -27.105
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -21.730
tors. eta vs tors. theta energy: -36.093
Dist. restrs. and SS energy: 6.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -510.650409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.650409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.859682 (E_RNA)
where:
Base-Base interactions energy: -379.422
where: short stacking energy: -143.666
Base-Backbone interact. energy: 0.484
local terms energy: -133.921125
where:
bonds (distance) C4'-P energy: -28.845
bonds (distance) P-C4' energy: -18.624
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -17.356
tors. eta vs tors. theta energy: -39.048
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: 8
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -626.637306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.637306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.730844 (E_RNA)
where:
Base-Base interactions energy: -456.780
where: short stacking energy: -174.976
Base-Backbone interact. energy: -0.001
local terms energy: -169.950060
where:
bonds (distance) C4'-P energy: -26.266
bonds (distance) P-C4' energy: -32.411
flat angles C4'-P-C4' energy: -33.268
flat angles P-C4'-P energy: -27.294
tors. eta vs tors. theta energy: -50.712
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: 2, replica: 1
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -601.536931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.536931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.939416 (E_RNA)
where:
Base-Base interactions energy: -440.576
where: short stacking energy: -170.193
Base-Backbone interact. energy: -0.001
local terms energy: -161.362887
where:
bonds (distance) C4'-P energy: -27.937
bonds (distance) P-C4' energy: -26.075
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -26.366
tors. eta vs tors. theta energy: -48.471
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -598.701519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.701519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.217105 (E_RNA)
where:
Base-Base interactions energy: -445.901
where: short stacking energy: -173.040
Base-Backbone interact. energy: -0.000
local terms energy: -153.316232
where:
bonds (distance) C4'-P energy: -26.997
bonds (distance) P-C4' energy: -25.093
flat angles C4'-P-C4' energy: -32.354
flat angles P-C4'-P energy: -19.351
tors. eta vs tors. theta energy: -49.521
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: 4, replica: 2
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -588.091077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.091077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.201817 (E_RNA)
where:
Base-Base interactions energy: -438.461
where: short stacking energy: -164.605
Base-Backbone interact. energy: -0.001
local terms energy: -149.739782
where:
bonds (distance) C4'-P energy: -23.356
bonds (distance) P-C4' energy: -20.022
flat angles C4'-P-C4' energy: -34.651
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -49.851
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -591.390092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.390092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.689238 (E_RNA)
where:
Base-Base interactions energy: -438.302
where: short stacking energy: -162.367
Base-Backbone interact. energy: -0.000
local terms energy: -153.387186
where:
bonds (distance) C4'-P energy: -19.922
bonds (distance) P-C4' energy: -31.872
flat angles C4'-P-C4' energy: -26.768
flat angles P-C4'-P energy: -24.023
tors. eta vs tors. theta energy: -50.802
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: 6
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -575.541673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.541673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.803332 (E_RNA)
where:
Base-Base interactions energy: -427.154
where: short stacking energy: -160.675
Base-Backbone interact. energy: -0.001
local terms energy: -148.649131
where:
bonds (distance) C4'-P energy: -20.947
bonds (distance) P-C4' energy: -30.092
flat angles C4'-P-C4' energy: -27.451
flat angles P-C4'-P energy: -23.664
tors. eta vs tors. theta energy: -46.495
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -585.285272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.285272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.502906 (E_RNA)
where:
Base-Base interactions energy: -434.940
where: short stacking energy: -165.544
Base-Backbone interact. energy: -0.000
local terms energy: -150.562769
where:
bonds (distance) C4'-P energy: -21.768
bonds (distance) P-C4' energy: -25.779
flat angles C4'-P-C4' energy: -28.152
flat angles P-C4'-P energy: -26.667
tors. eta vs tors. theta energy: -48.197
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -540.410788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.410788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.263399 (E_RNA)
where:
Base-Base interactions energy: -405.134
where: short stacking energy: -151.357
Base-Backbone interact. energy: -0.009
local terms energy: -140.353818
where:
bonds (distance) C4'-P energy: -22.820
bonds (distance) P-C4' energy: -21.897
flat angles C4'-P-C4' energy: -26.020
flat angles P-C4'-P energy: -22.407
tors. eta vs tors. theta energy: -47.210
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.233 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -503.996099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.996099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.103856 (E_RNA)
where:
Base-Base interactions energy: -377.267
where: short stacking energy: -146.673
Base-Backbone interact. energy: -0.414
local terms energy: -128.423073
where:
bonds (distance) C4'-P energy: -22.268
bonds (distance) P-C4' energy: -16.909
flat angles C4'-P-C4' energy: -33.777
flat angles P-C4'-P energy: -16.510
tors. eta vs tors. theta energy: -38.960
Dist. restrs. and SS energy: 2.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -486.826559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.826559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.315566 (E_RNA)
where:
Base-Base interactions energy: -383.371
where: short stacking energy: -136.739
Base-Backbone interact. energy: 4.618
local terms energy: -109.220015
where:
bonds (distance) C4'-P energy: -18.554
bonds (distance) P-C4' energy: -16.251
flat angles C4'-P-C4' energy: -25.809
flat angles P-C4'-P energy: -12.297
tors. eta vs tors. theta energy: -36.308
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -618.012344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.012344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.095431 (E_RNA)
where:
Base-Base interactions energy: -444.794
where: short stacking energy: -171.415
Base-Backbone interact. energy: -0.000
local terms energy: -173.300939
where:
bonds (distance) C4'-P energy: -31.004
bonds (distance) P-C4' energy: -30.312
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -29.024
tors. eta vs tors. theta energy: -51.178
Dist. restrs. and SS energy: 0.083 (S_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: 176
Temperature: 0.950000
Total energy: -606.313810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.313810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.499429 (E_RNA)
where:
Base-Base interactions energy: -445.211
where: short stacking energy: -171.329
Base-Backbone interact. energy: -0.001
local terms energy: -161.291482
where:
bonds (distance) C4'-P energy: -31.310
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -29.398
flat angles P-C4'-P energy: -24.132
tors. eta vs tors. theta energy: -48.225
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -606.609658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.609658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.706687 (E_RNA)
where:
Base-Base interactions energy: -447.586
where: short stacking energy: -172.345
Base-Backbone interact. energy: -0.017
local terms energy: -159.104007
where:
bonds (distance) C4'-P energy: -29.418
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -34.930
flat angles P-C4'-P energy: -18.305
tors. eta vs tors. theta energy: -48.312
Dist. restrs. and SS energy: 0.097 (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: 9
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -592.811877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.811877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.956001 (E_RNA)
where:
Base-Base interactions energy: -426.337
where: short stacking energy: -158.131
Base-Backbone interact. energy: -0.212
local terms energy: -166.406913
where:
bonds (distance) C4'-P energy: -26.574
bonds (distance) P-C4' energy: -31.035
flat angles C4'-P-C4' energy: -35.031
flat angles P-C4'-P energy: -23.595
tors. eta vs tors. theta energy: -50.172
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -583.392814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.392814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.722224 (E_RNA)
where:
Base-Base interactions energy: -434.781
where: short stacking energy: -164.266
Base-Backbone interact. energy: 0.498
local terms energy: -149.439858
where:
bonds (distance) C4'-P energy: -26.323
bonds (distance) P-C4' energy: -22.070
flat angles C4'-P-C4' energy: -31.762
flat angles P-C4'-P energy: -20.809
tors. eta vs tors. theta energy: -48.476
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: 6, replica: 6
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -578.842356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.842356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.341287 (E_RNA)
where:
Base-Base interactions energy: -426.900
where: short stacking energy: -162.447
Base-Backbone interact. energy: -0.368
local terms energy: -152.072778
where:
bonds (distance) C4'-P energy: -26.166
bonds (distance) P-C4' energy: -25.045
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -23.694
tors. eta vs tors. theta energy: -48.017
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: 7, replica: 5
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -547.195947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.195947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.735542 (E_RNA)
where:
Base-Base interactions energy: -415.136
where: short stacking energy: -155.158
Base-Backbone interact. energy: -0.660
local terms energy: -134.577024
where:
bonds (distance) C4'-P energy: -21.792
bonds (distance) P-C4' energy: -24.067
flat angles C4'-P-C4' energy: -27.038
flat angles P-C4'-P energy: -16.637
tors. eta vs tors. theta energy: -45.044
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.637 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -565.642814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.642814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.310670 (E_RNA)
where:
Base-Base interactions energy: -422.235
where: short stacking energy: -158.726
Base-Backbone interact. energy: -0.001
local terms energy: -144.074383
where:
bonds (distance) C4'-P energy: -16.030
bonds (distance) P-C4' energy: -25.417
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -49.186
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: 9, replica: 7
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -500.378721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.378721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.223230 (E_RNA)
where:
Base-Base interactions energy: -373.108
where: short stacking energy: -140.645
Base-Backbone interact. energy: 1.304
local terms energy: -132.905145
where:
bonds (distance) C4'-P energy: -24.983
bonds (distance) P-C4' energy: -24.132
flat angles C4'-P-C4' energy: -29.310
flat angles P-C4'-P energy: -17.447
tors. eta vs tors. theta energy: -37.034
Dist. restrs. and SS energy: 2.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -494.293137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.293137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.267684 (E_RNA)
where:
Base-Base interactions energy: -367.621
where: short stacking energy: -135.050
Base-Backbone interact. energy: -0.767
local terms energy: -127.575803
where:
bonds (distance) C4'-P energy: -23.068
bonds (distance) P-C4' energy: -20.556
flat angles C4'-P-C4' energy: -25.595
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -38.430
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -622.004371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.004371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.106552 (E_RNA)
where:
Base-Base interactions energy: -446.747
where: short stacking energy: -169.135
Base-Backbone interact. energy: -0.286
local terms energy: -175.073674
where:
bonds (distance) C4'-P energy: -27.791
bonds (distance) P-C4' energy: -33.298
flat angles C4'-P-C4' energy: -36.148
flat angles P-C4'-P energy: -28.065
tors. eta vs tors. theta energy: -49.773
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -597.885917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.885917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.143902 (E_RNA)
where:
Base-Base interactions energy: -438.189
where: short stacking energy: -171.628
Base-Backbone interact. energy: -0.016
local terms energy: -159.939784
where:
bonds (distance) C4'-P energy: -26.301
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -33.017
flat angles P-C4'-P energy: -24.717
tors. eta vs tors. theta energy: -49.151
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -599.992142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.992142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.081790 (E_RNA)
where:
Base-Base interactions energy: -441.904
where: short stacking energy: -171.514
Base-Backbone interact. energy: -0.001
local terms energy: -158.176822
where:
bonds (distance) C4'-P energy: -27.788
bonds (distance) P-C4' energy: -29.351
flat angles C4'-P-C4' energy: -31.264
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -48.715
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -590.928944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.928944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.441199 (E_RNA)
where:
Base-Base interactions energy: -435.964
where: short stacking energy: -165.743
Base-Backbone interact. energy: -0.282
local terms energy: -155.195468
where:
bonds (distance) C4'-P energy: -30.577
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -29.752
flat angles P-C4'-P energy: -20.428
tors. eta vs tors. theta energy: -46.460
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -587.045698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.045698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.168964 (E_RNA)
where:
Base-Base interactions energy: -431.179
where: short stacking energy: -163.410
Base-Backbone interact. energy: -0.001
local terms energy: -155.988473
where:
bonds (distance) C4'-P energy: -25.481
bonds (distance) P-C4' energy: -30.474
flat angles C4'-P-C4' energy: -28.664
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -48.367
Dist. restrs. and SS energy: 0.123 (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: 6
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -586.204412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.204412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.347182 (E_RNA)
where:
Base-Base interactions energy: -435.140
where: short stacking energy: -164.591
Base-Backbone interact. energy: -0.002
local terms energy: -151.234439
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -18.134
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -25.406
tors. eta vs tors. theta energy: -51.745
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -549.906860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.906860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.228299 (E_RNA)
where:
Base-Base interactions energy: -404.162
where: short stacking energy: -147.371
Base-Backbone interact. energy: -0.307
local terms energy: -145.758617
where:
bonds (distance) C4'-P energy: -20.529
bonds (distance) P-C4' energy: -25.253
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -25.746
tors. eta vs tors. theta energy: -43.038
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: 7
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -506.357845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.357845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.640833 (E_RNA)
where:
Base-Base interactions energy: -372.760
where: short stacking energy: -134.268
Base-Backbone interact. energy: -0.330
local terms energy: -138.991107
where:
bonds (distance) C4'-P energy: -25.990
bonds (distance) P-C4' energy: -27.596
flat angles C4'-P-C4' energy: -27.565
flat angles P-C4'-P energy: -20.448
tors. eta vs tors. theta energy: -37.392
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.440 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -563.642896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.642896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.053609 (E_RNA)
where:
Base-Base interactions energy: -422.785
where: short stacking energy: -165.799
Base-Backbone interact. energy: -0.003
local terms energy: -141.383750
where:
bonds (distance) C4'-P energy: -23.093
bonds (distance) P-C4' energy: -23.478
flat angles C4'-P-C4' energy: -30.141
flat angles P-C4'-P energy: -18.441
tors. eta vs tors. theta energy: -46.231
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -495.595806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.595806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.384062 (E_RNA)
where:
Base-Base interactions energy: -374.518
where: short stacking energy: -140.600
Base-Backbone interact. energy: -1.791
local terms energy: -121.074853
where:
bonds (distance) C4'-P energy: -25.450
bonds (distance) P-C4' energy: -21.212
flat angles C4'-P-C4' energy: -25.285
flat angles P-C4'-P energy: -11.048
tors. eta vs tors. theta energy: -38.080
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: 1, replica: 8
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -613.403916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.403916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.453193 (E_RNA)
where:
Base-Base interactions energy: -444.643
where: short stacking energy: -174.007
Base-Backbone interact. energy: -0.001
local terms energy: -168.808680
where:
bonds (distance) C4'-P energy: -27.868
bonds (distance) P-C4' energy: -29.339
flat angles C4'-P-C4' energy: -33.841
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -52.734
Dist. restrs. and SS energy: 0.049 (S_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: 178
Temperature: 0.950000
Total energy: -601.702975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.702975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.611907 (E_RNA)
where:
Base-Base interactions energy: -441.555
where: short stacking energy: -170.245
Base-Backbone interact. energy: -0.216
local terms energy: -160.840525
where:
bonds (distance) C4'-P energy: -29.455
bonds (distance) P-C4' energy: -28.723
flat angles C4'-P-C4' energy: -33.444
flat angles P-C4'-P energy: -21.135
tors. eta vs tors. theta energy: -48.083
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: 3, replica: 10
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -606.440594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.440594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.712803 (E_RNA)
where:
Base-Base interactions energy: -445.875
where: short stacking energy: -174.373
Base-Backbone interact. energy: -0.283
local terms energy: -160.554373
where:
bonds (distance) C4'-P energy: -29.882
bonds (distance) P-C4' energy: -25.198
flat angles C4'-P-C4' energy: -32.830
flat angles P-C4'-P energy: -22.559
tors. eta vs tors. theta energy: -50.084
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -591.790351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.790351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.042996 (E_RNA)
where:
Base-Base interactions energy: -439.744
where: short stacking energy: -171.170
Base-Backbone interact. energy: -0.002
local terms energy: -152.907428
where:
bonds (distance) C4'-P energy: -25.019
bonds (distance) P-C4' energy: -18.691
flat angles C4'-P-C4' energy: -33.936
flat angles P-C4'-P energy: -24.974
tors. eta vs tors. theta energy: -50.287
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -582.454267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.454267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.836755 (E_RNA)
where:
Base-Base interactions energy: -429.680
where: short stacking energy: -159.185
Base-Backbone interact. energy: -0.001
local terms energy: -153.504669
where:
bonds (distance) C4'-P energy: -28.001
bonds (distance) P-C4' energy: -27.567
flat angles C4'-P-C4' energy: -28.204
flat angles P-C4'-P energy: -21.730
tors. eta vs tors. theta energy: -48.002
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -575.202610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.202610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.391374 (E_RNA)
where:
Base-Base interactions energy: -428.701
where: short stacking energy: -164.354
Base-Backbone interact. energy: -0.087
local terms energy: -146.603389
where:
bonds (distance) C4'-P energy: -23.742
bonds (distance) P-C4' energy: -21.089
flat angles C4'-P-C4' energy: -34.058
flat angles P-C4'-P energy: -20.557
tors. eta vs tors. theta energy: -47.157
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -556.759656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.759656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.288086 (E_RNA)
where:
Base-Base interactions energy: -415.005
where: short stacking energy: -157.693
Base-Backbone interact. energy: 1.292
local terms energy: -143.575646
where:
bonds (distance) C4'-P energy: -20.330
bonds (distance) P-C4' energy: -26.836
flat angles C4'-P-C4' energy: -27.453
flat angles P-C4'-P energy: -22.296
tors. eta vs tors. theta energy: -46.660
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: 8, replica: 7
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -535.435662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.435662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.181118 (E_RNA)
where:
Base-Base interactions energy: -401.440
where: short stacking energy: -141.795
Base-Backbone interact. energy: 1.947
local terms energy: -136.687291
where:
bonds (distance) C4'-P energy: -26.490
bonds (distance) P-C4' energy: -17.914
flat angles C4'-P-C4' energy: -33.702
flat angles P-C4'-P energy: -19.440
tors. eta vs tors. theta energy: -39.142
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: 9, replica: 3
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -559.127291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.127291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.868155 (E_RNA)
where:
Base-Base interactions energy: -423.480
where: short stacking energy: -166.844
Base-Backbone interact. energy: -0.001
local terms energy: -136.386980
where:
bonds (distance) C4'-P energy: -18.585
bonds (distance) P-C4' energy: -19.181
flat angles C4'-P-C4' energy: -30.573
flat angles P-C4'-P energy: -17.697
tors. eta vs tors. theta energy: -50.351
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: 4
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -491.532649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.532649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.637218 (E_RNA)
where:
Base-Base interactions energy: -387.384
where: short stacking energy: -139.410
Base-Backbone interact. energy: -0.864
local terms energy: -109.389459
where:
bonds (distance) C4'-P energy: -19.496
bonds (distance) P-C4' energy: -11.381
flat angles C4'-P-C4' energy: -22.473
flat angles P-C4'-P energy: -20.051
tors. eta vs tors. theta energy: -35.989
Dist. restrs. and SS energy: 6.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -610.308387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.308387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.605380 (E_RNA)
where:
Base-Base interactions energy: -445.365
where: short stacking energy: -169.475
Base-Backbone interact. energy: -0.001
local terms energy: -165.239514
where:
bonds (distance) C4'-P energy: -28.067
bonds (distance) P-C4' energy: -24.890
flat angles C4'-P-C4' energy: -35.453
flat angles P-C4'-P energy: -23.718
tors. eta vs tors. theta energy: -53.111
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -608.632574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.632574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.933036 (E_RNA)
where:
Base-Base interactions energy: -444.273
where: short stacking energy: -173.241
Base-Backbone interact. energy: -0.002
local terms energy: -164.658466
where:
bonds (distance) C4'-P energy: -30.373
bonds (distance) P-C4' energy: -25.630
flat angles C4'-P-C4' energy: -33.075
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -49.354
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -601.251225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.251225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.517966 (E_RNA)
where:
Base-Base interactions energy: -436.937
where: short stacking energy: -168.747
Base-Backbone interact. energy: -0.007
local terms energy: -164.574091
where:
bonds (distance) C4'-P energy: -28.619
bonds (distance) P-C4' energy: -31.430
flat angles C4'-P-C4' energy: -32.006
flat angles P-C4'-P energy: -21.617
tors. eta vs tors. theta energy: -50.903
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: 6
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -599.208576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.208576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.446823 (E_RNA)
where:
Base-Base interactions energy: -436.753
where: short stacking energy: -164.665
Base-Backbone interact. energy: -0.334
local terms energy: -162.363399
where:
bonds (distance) C4'-P energy: -23.413
bonds (distance) P-C4' energy: -31.921
flat angles C4'-P-C4' energy: -30.613
flat angles P-C4'-P energy: -25.840
tors. eta vs tors. theta energy: -50.576
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -587.141749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.141749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.340651 (E_RNA)
where:
Base-Base interactions energy: -433.029
where: short stacking energy: -164.638
Base-Backbone interact. energy: -0.001
local terms energy: -155.787657
where:
bonds (distance) C4'-P energy: -26.542
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -28.252
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -48.201
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -575.836516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.836516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.871205 (E_RNA)
where:
Base-Base interactions energy: -427.400
where: short stacking energy: -158.904
Base-Backbone interact. energy: -0.001
local terms energy: -148.470159
where:
bonds (distance) C4'-P energy: -19.008
bonds (distance) P-C4' energy: -28.181
flat angles C4'-P-C4' energy: -28.933
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -49.104
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -561.095336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.095336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.384976 (E_RNA)
where:
Base-Base interactions energy: -417.781
where: short stacking energy: -156.183
Base-Backbone interact. energy: -0.121
local terms energy: -143.482345
where:
bonds (distance) C4'-P energy: -16.751
bonds (distance) P-C4' energy: -25.633
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -21.727
tors. eta vs tors. theta energy: -51.009
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -564.152268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.152268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.386833 (E_RNA)
where:
Base-Base interactions energy: -416.161
where: short stacking energy: -157.059
Base-Backbone interact. energy: -0.002
local terms energy: -149.224176
where:
bonds (distance) C4'-P energy: -24.097
bonds (distance) P-C4' energy: -28.006
flat angles C4'-P-C4' energy: -27.782
flat angles P-C4'-P energy: -18.284
tors. eta vs tors. theta energy: -51.055
Dist. restrs. and SS energy: 1.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -514.945890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.945890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.842155 (E_RNA)
where:
Base-Base interactions energy: -382.959
where: short stacking energy: -138.068
Base-Backbone interact. energy: -0.421
local terms energy: -132.462332
where:
bonds (distance) C4'-P energy: -20.104
bonds (distance) P-C4' energy: -30.022
flat angles C4'-P-C4' energy: -28.051
flat angles P-C4'-P energy: -14.150
tors. eta vs tors. theta energy: -40.134
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: 10, replica: 4
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -497.820240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.820240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.720014 (E_RNA)
where:
Base-Base interactions energy: -388.999
where: short stacking energy: -143.644
Base-Backbone interact. energy: 3.879
local terms energy: -113.599823
where:
bonds (distance) C4'-P energy: -20.878
bonds (distance) P-C4' energy: -22.451
flat angles C4'-P-C4' energy: -21.433
flat angles P-C4'-P energy: -13.641
tors. eta vs tors. theta energy: -35.197
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: 8
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -614.436772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.436772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.502090 (E_RNA)
where:
Base-Base interactions energy: -449.130
where: short stacking energy: -166.735
Base-Backbone interact. energy: -0.219
local terms energy: -165.152856
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -30.719
flat angles C4'-P-C4' energy: -33.514
flat angles P-C4'-P energy: -22.309
tors. eta vs tors. theta energy: -49.241
Dist. restrs. and SS energy: 0.065 (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: 180
Temperature: 0.950000
Total energy: -596.337908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.337908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.386583 (E_RNA)
where:
Base-Base interactions energy: -438.123
where: short stacking energy: -167.564
Base-Backbone interact. energy: -0.005
local terms energy: -158.287910
where:
bonds (distance) C4'-P energy: -24.400
bonds (distance) P-C4' energy: -30.041
flat angles C4'-P-C4' energy: -30.178
flat angles P-C4'-P energy: -24.033
tors. eta vs tors. theta energy: -49.635
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -603.404407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.404407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.618602 (E_RNA)
where:
Base-Base interactions energy: -442.821
where: short stacking energy: -170.793
Base-Backbone interact. energy: -0.000
local terms energy: -160.797623
where:
bonds (distance) C4'-P energy: -26.740
bonds (distance) P-C4' energy: -26.004
flat angles C4'-P-C4' energy: -33.603
flat angles P-C4'-P energy: -25.062
tors. eta vs tors. theta energy: -49.388
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -593.201157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.201157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.274675 (E_RNA)
where:
Base-Base interactions energy: -443.958
where: short stacking energy: -171.439
Base-Backbone interact. energy: 1.070
local terms energy: -150.386645
where:
bonds (distance) C4'-P energy: -26.844
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -12.584
tors. eta vs tors. theta energy: -51.360
Dist. restrs. and SS energy: 0.074 (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: 9
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -590.238724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.238724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.380352 (E_RNA)
where:
Base-Base interactions energy: -429.552
where: short stacking energy: -161.735
Base-Backbone interact. energy: -0.002
local terms energy: -161.826836
where:
bonds (distance) C4'-P energy: -26.856
bonds (distance) P-C4' energy: -24.410
flat angles C4'-P-C4' energy: -33.580
flat angles P-C4'-P energy: -23.964
tors. eta vs tors. theta energy: -53.017
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -567.744220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.744220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.189815 (E_RNA)
where:
Base-Base interactions energy: -421.691
where: short stacking energy: -162.105
Base-Backbone interact. energy: -0.289
local terms energy: -146.209896
where:
bonds (distance) C4'-P energy: -25.505
bonds (distance) P-C4' energy: -21.344
flat angles C4'-P-C4' energy: -29.931
flat angles P-C4'-P energy: -23.043
tors. eta vs tors. theta energy: -46.387
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -563.816883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.816883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.270409 (E_RNA)
where:
Base-Base interactions energy: -413.253
where: short stacking energy: -158.126
Base-Backbone interact. energy: -0.041
local terms energy: -150.976399
where:
bonds (distance) C4'-P energy: -25.799
bonds (distance) P-C4' energy: -22.501
flat angles C4'-P-C4' energy: -31.717
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -48.641
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -557.716715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.716715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.959011 (E_RNA)
where:
Base-Base interactions energy: -415.888
where: short stacking energy: -162.864
Base-Backbone interact. energy: -0.038
local terms energy: -143.502862
where:
bonds (distance) C4'-P energy: -21.913
bonds (distance) P-C4' energy: -24.007
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -18.432
tors. eta vs tors. theta energy: -48.164
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -518.733636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.733636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.498103 (E_RNA)
where:
Base-Base interactions energy: -386.315
where: short stacking energy: -141.602
Base-Backbone interact. energy: -0.388
local terms energy: -132.794377
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -25.800
flat angles C4'-P-C4' energy: -27.374
flat angles P-C4'-P energy: -13.424
tors. eta vs tors. theta energy: -37.815
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -474.631320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.631320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.169944 (E_RNA)
where:
Base-Base interactions energy: -363.101
where: short stacking energy: -126.441
Base-Backbone interact. energy: -0.646
local terms energy: -112.423365
where:
bonds (distance) C4'-P energy: -20.894
bonds (distance) P-C4' energy: -26.691
flat angles C4'-P-C4' energy: -23.676
flat angles P-C4'-P energy: -12.593
tors. eta vs tors. theta energy: -28.569
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -612.721897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.721897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.038250 (E_RNA)
where:
Base-Base interactions energy: -452.176
where: short stacking energy: -170.065
Base-Backbone interact. energy: -0.013
local terms energy: -160.849211
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -26.683
flat angles C4'-P-C4' energy: -34.088
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -50.967
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -603.521815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.521815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.690516 (E_RNA)
where:
Base-Base interactions energy: -437.216
where: short stacking energy: -164.565
Base-Backbone interact. energy: -0.001
local terms energy: -166.473308
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -28.977
flat angles C4'-P-C4' energy: -31.062
flat angles P-C4'-P energy: -27.007
tors. eta vs tors. theta energy: -50.778
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -601.718443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.718443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.907158 (E_RNA)
where:
Base-Base interactions energy: -444.031
where: short stacking energy: -165.946
Base-Backbone interact. energy: -0.001
local terms energy: -159.598126
where:
bonds (distance) C4'-P energy: -25.285
bonds (distance) P-C4' energy: -28.972
flat angles C4'-P-C4' energy: -31.505
flat angles P-C4'-P energy: -23.758
tors. eta vs tors. theta energy: -50.079
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -586.720445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.720445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.016180 (E_RNA)
where:
Base-Base interactions energy: -431.571
where: short stacking energy: -162.376
Base-Backbone interact. energy: -0.000
local terms energy: -155.444727
where:
bonds (distance) C4'-P energy: -25.591
bonds (distance) P-C4' energy: -27.456
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -24.804
tors. eta vs tors. theta energy: -46.486
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: 5, replica: 2
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -588.486579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.486579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.547965 (E_RNA)
where:
Base-Base interactions energy: -436.790
where: short stacking energy: -165.617
Base-Backbone interact. energy: -0.008
local terms energy: -151.749840
where:
bonds (distance) C4'-P energy: -24.667
bonds (distance) P-C4' energy: -28.039
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -19.429
tors. eta vs tors. theta energy: -50.006
Dist. restrs. and SS energy: 0.061 (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: 3
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -571.132558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.132558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.267167 (E_RNA)
where:
Base-Base interactions energy: -418.929
where: short stacking energy: -153.517
Base-Backbone interact. energy: -0.280
local terms energy: -152.058143
where:
bonds (distance) C4'-P energy: -25.838
bonds (distance) P-C4' energy: -27.410
flat angles C4'-P-C4' energy: -29.112
flat angles P-C4'-P energy: -21.124
tors. eta vs tors. theta energy: -48.574
Dist. restrs. and SS energy: 0.135 (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: 1
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -571.440846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.440846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.593136 (E_RNA)
where:
Base-Base interactions energy: -435.909
where: short stacking energy: -163.829
Base-Backbone interact. energy: -0.001
local terms energy: -135.682618
where:
bonds (distance) C4'-P energy: -19.172
bonds (distance) P-C4' energy: -18.444
flat angles C4'-P-C4' energy: -26.001
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -49.577
Dist. restrs. and SS energy: 0.152 (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: 181
Temperature: 1.250000
Total energy: -565.559293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.559293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.984872 (E_RNA)
where:
Base-Base interactions energy: -418.647
where: short stacking energy: -157.129
Base-Backbone interact. energy: -0.005
local terms energy: -149.235610
where:
bonds (distance) C4'-P energy: -24.747
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -30.980
flat angles P-C4'-P energy: -16.172
tors. eta vs tors. theta energy: -49.557
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -514.117978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.117978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.591684 (E_RNA)
where:
Base-Base interactions energy: -394.210
where: short stacking energy: -145.291
Base-Backbone interact. energy: 6.592
local terms energy: -128.070712
where:
bonds (distance) C4'-P energy: -15.384
bonds (distance) P-C4' energy: -25.346
flat angles C4'-P-C4' energy: -28.373
flat angles P-C4'-P energy: -21.675
tors. eta vs tors. theta energy: -37.294
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -487.478745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.478745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.483364 (E_RNA)
where:
Base-Base interactions energy: -364.156
where: short stacking energy: -142.606
Base-Backbone interact. energy: 3.396
local terms energy: -127.723233
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -21.385
flat angles C4'-P-C4' energy: -27.878
flat angles P-C4'-P energy: -15.902
tors. eta vs tors. theta energy: -37.374
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -610.960565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.960565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.971552 (E_RNA)
where:
Base-Base interactions energy: -445.315
where: short stacking energy: -168.020
Base-Backbone interact. energy: -0.001
local terms energy: -165.656142
where:
bonds (distance) C4'-P energy: -29.018
bonds (distance) P-C4' energy: -30.031
flat angles C4'-P-C4' energy: -34.422
flat angles P-C4'-P energy: -21.941
tors. eta vs tors. theta energy: -50.245
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -603.838186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.838186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.106449 (E_RNA)
where:
Base-Base interactions energy: -444.105
where: short stacking energy: -175.188
Base-Backbone interact. energy: -0.003
local terms energy: -159.998972
where:
bonds (distance) C4'-P energy: -25.375
bonds (distance) P-C4' energy: -30.004
flat angles C4'-P-C4' energy: -33.043
flat angles P-C4'-P energy: -20.292
tors. eta vs tors. theta energy: -51.285
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: 3, replica: 10
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -602.590864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.590864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.708904 (E_RNA)
where:
Base-Base interactions energy: -439.475
where: short stacking energy: -166.900
Base-Backbone interact. energy: -0.000
local terms energy: -163.233433
where:
bonds (distance) C4'-P energy: -30.562
bonds (distance) P-C4' energy: -29.850
flat angles C4'-P-C4' energy: -30.003
flat angles P-C4'-P energy: -23.604
tors. eta vs tors. theta energy: -49.215
Dist. restrs. and SS energy: 0.118 (S_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: 182
Temperature: 1.050000
Total energy: -595.206097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.206097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.267221 (E_RNA)
where:
Base-Base interactions energy: -435.559
where: short stacking energy: -168.435
Base-Backbone interact. energy: -0.001
local terms energy: -159.707465
where:
bonds (distance) C4'-P energy: -27.709
bonds (distance) P-C4' energy: -27.663
flat angles C4'-P-C4' energy: -31.622
flat angles P-C4'-P energy: -24.495
tors. eta vs tors. theta energy: -48.219
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -570.851820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.851820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.191250 (E_RNA)
where:
Base-Base interactions energy: -411.379
where: short stacking energy: -157.792
Base-Backbone interact. energy: -0.004
local terms energy: -159.808424
where:
bonds (distance) C4'-P energy: -33.445
bonds (distance) P-C4' energy: -26.233
flat angles C4'-P-C4' energy: -30.648
flat angles P-C4'-P energy: -23.279
tors. eta vs tors. theta energy: -46.204
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -577.001071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.001071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.335661 (E_RNA)
where:
Base-Base interactions energy: -433.871
where: short stacking energy: -164.662
Base-Backbone interact. energy: -0.157
local terms energy: -143.307971
where:
bonds (distance) C4'-P energy: -16.905
bonds (distance) P-C4' energy: -24.132
flat angles C4'-P-C4' energy: -29.509
flat angles P-C4'-P energy: -23.879
tors. eta vs tors. theta energy: -48.883
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -575.176654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.176654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.289266 (E_RNA)
where:
Base-Base interactions energy: -424.179
where: short stacking energy: -159.753
Base-Backbone interact. energy: 0.599
local terms energy: -152.121003
where:
bonds (distance) C4'-P energy: -22.712
bonds (distance) P-C4' energy: -25.708
flat angles C4'-P-C4' energy: -29.126
flat angles P-C4'-P energy: -23.678
tors. eta vs tors. theta energy: -50.898
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -560.166003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.166003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.641580 (E_RNA)
where:
Base-Base interactions energy: -413.241
where: short stacking energy: -159.258
Base-Backbone interact. energy: -0.239
local terms energy: -147.161703
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -28.207
flat angles C4'-P-C4' energy: -30.424
flat angles P-C4'-P energy: -15.583
tors. eta vs tors. theta energy: -49.383
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: 9, replica: 4
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -497.101185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.101185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.789488 (E_RNA)
where:
Base-Base interactions energy: -378.585
where: short stacking energy: -133.007
Base-Backbone interact. energy: 4.194
local terms energy: -123.398393
where:
bonds (distance) C4'-P energy: -21.204
bonds (distance) P-C4' energy: -17.933
flat angles C4'-P-C4' energy: -28.689
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -38.459
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -514.934770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.934770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.450997 (E_RNA)
where:
Base-Base interactions energy: -387.905
where: short stacking energy: -144.303
Base-Backbone interact. energy: 3.148
local terms energy: -131.693855
where:
bonds (distance) C4'-P energy: -18.666
bonds (distance) P-C4' energy: -19.157
flat angles C4'-P-C4' energy: -32.070
flat angles P-C4'-P energy: -21.863
tors. eta vs tors. theta energy: -39.938
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: 1, replica: 8
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -606.056740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.056740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.201631 (E_RNA)
where:
Base-Base interactions energy: -442.303
where: short stacking energy: -172.487
Base-Backbone interact. energy: -0.156
local terms energy: -163.741912
where:
bonds (distance) C4'-P energy: -26.043
bonds (distance) P-C4' energy: -28.070
flat angles C4'-P-C4' energy: -34.183
flat angles P-C4'-P energy: -27.316
tors. eta vs tors. theta energy: -48.129
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -602.729524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.729524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.984221 (E_RNA)
where:
Base-Base interactions energy: -441.224
where: short stacking energy: -171.937
Base-Backbone interact. energy: -0.176
local terms energy: -161.583902
where:
bonds (distance) C4'-P energy: -27.949
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -33.381
flat angles P-C4'-P energy: -24.718
tors. eta vs tors. theta energy: -50.098
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -597.725774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.725774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.882597 (E_RNA)
where:
Base-Base interactions energy: -440.079
where: short stacking energy: -169.660
Base-Backbone interact. energy: -0.001
local terms energy: -158.173213
where:
bonds (distance) C4'-P energy: -24.998
bonds (distance) P-C4' energy: -29.394
flat angles C4'-P-C4' energy: -33.882
flat angles P-C4'-P energy: -20.486
tors. eta vs tors. theta energy: -49.413
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -592.960379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.960379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.379190 (E_RNA)
where:
Base-Base interactions energy: -441.261
where: short stacking energy: -165.860
Base-Backbone interact. energy: -0.123
local terms energy: -152.179377
where:
bonds (distance) C4'-P energy: -24.742
bonds (distance) P-C4' energy: -22.368
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -25.010
tors. eta vs tors. theta energy: -48.974
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -570.477277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.477277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.929888 (E_RNA)
where:
Base-Base interactions energy: -423.347
where: short stacking energy: -159.492
Base-Backbone interact. energy: -0.005
local terms energy: -147.578147
where:
bonds (distance) C4'-P energy: -20.337
bonds (distance) P-C4' energy: -27.950
flat angles C4'-P-C4' energy: -30.653
flat angles P-C4'-P energy: -19.235
tors. eta vs tors. theta energy: -49.404
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: 5
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -556.868428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.868428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.372317 (E_RNA)
where:
Base-Base interactions energy: -423.429
where: short stacking energy: -159.579
Base-Backbone interact. energy: -0.008
local terms energy: -134.000723
where:
bonds (distance) C4'-P energy: -21.292
bonds (distance) P-C4' energy: -19.083
flat angles C4'-P-C4' energy: -27.839
flat angles P-C4'-P energy: -17.500
tors. eta vs tors. theta energy: -48.286
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -575.005836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.005836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.704059 (E_RNA)
where:
Base-Base interactions energy: -420.255
where: short stacking energy: -162.326
Base-Backbone interact. energy: -0.017
local terms energy: -155.432342
where:
bonds (distance) C4'-P energy: -28.977
bonds (distance) P-C4' energy: -26.330
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -21.296
tors. eta vs tors. theta energy: -50.295
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: 1
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -563.610460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.610460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.967477 (E_RNA)
where:
Base-Base interactions energy: -424.570
where: short stacking energy: -159.219
Base-Backbone interact. energy: -0.002
local terms energy: -139.395955
where:
bonds (distance) C4'-P energy: -23.083
bonds (distance) P-C4' energy: -20.913
flat angles C4'-P-C4' energy: -27.912
flat angles P-C4'-P energy: -19.202
tors. eta vs tors. theta energy: -48.286
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -505.183247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.183247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.862106 (E_RNA)
where:
Base-Base interactions energy: -379.865
where: short stacking energy: -141.000
Base-Backbone interact. energy: -0.039
local terms energy: -127.870240
where:
bonds (distance) C4'-P energy: -19.928
bonds (distance) P-C4' energy: -19.474
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -22.030
tors. eta vs tors. theta energy: -34.119
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -517.396743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.396743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.850648 (E_RNA)
where:
Base-Base interactions energy: -389.683
where: short stacking energy: -144.246
Base-Backbone interact. energy: -0.185
local terms energy: -127.982993
where:
bonds (distance) C4'-P energy: -16.174
bonds (distance) P-C4' energy: -25.448
flat angles C4'-P-C4' energy: -28.172
flat angles P-C4'-P energy: -19.887
tors. eta vs tors. theta energy: -38.302
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -615.932183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.932183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.328268 (E_RNA)
where:
Base-Base interactions energy: -448.980
where: short stacking energy: -173.249
Base-Backbone interact. energy: -0.199
local terms energy: -167.149774
where:
bonds (distance) C4'-P energy: -27.686
bonds (distance) P-C4' energy: -31.526
flat angles C4'-P-C4' energy: -34.538
flat angles P-C4'-P energy: -23.385
tors. eta vs tors. theta energy: -50.014
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -599.498580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.498580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.667357 (E_RNA)
where:
Base-Base interactions energy: -442.038
where: short stacking energy: -169.981
Base-Backbone interact. energy: -0.002
local terms energy: -157.627169
where:
bonds (distance) C4'-P energy: -24.209
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -29.724
flat angles P-C4'-P energy: -25.286
tors. eta vs tors. theta energy: -49.496
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -599.988177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.988177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.290901 (E_RNA)
where:
Base-Base interactions energy: -447.354
where: short stacking energy: -170.731
Base-Backbone interact. energy: -0.000
local terms energy: -153.989546
where:
bonds (distance) C4'-P energy: -23.517
bonds (distance) P-C4' energy: -24.840
flat angles C4'-P-C4' energy: -33.153
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -50.640
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -587.371101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.371101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.571831 (E_RNA)
where:
Base-Base interactions energy: -430.026
where: short stacking energy: -158.550
Base-Backbone interact. energy: -0.000
local terms energy: -157.544908
where:
bonds (distance) C4'-P energy: -23.748
bonds (distance) P-C4' energy: -29.327
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -24.774
tors. eta vs tors. theta energy: -48.603
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -583.113455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.113455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.228117 (E_RNA)
where:
Base-Base interactions energy: -426.356
where: short stacking energy: -157.620
Base-Backbone interact. energy: -0.240
local terms energy: -156.632137
where:
bonds (distance) C4'-P energy: -27.048
bonds (distance) P-C4' energy: -26.127
flat angles C4'-P-C4' energy: -33.062
flat angles P-C4'-P energy: -20.840
tors. eta vs tors. theta energy: -49.555
Dist. restrs. and SS energy: 0.115 (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: 5
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -571.811820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.811820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.018245 (E_RNA)
where:
Base-Base interactions energy: -425.103
where: short stacking energy: -161.438
Base-Backbone interact. energy: -0.009
local terms energy: -146.905827
where:
bonds (distance) C4'-P energy: -22.225
bonds (distance) P-C4' energy: -20.268
flat angles C4'-P-C4' energy: -32.818
flat angles P-C4'-P energy: -24.046
tors. eta vs tors. theta energy: -47.549
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: 3
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -573.043290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.043290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.504744 (E_RNA)
where:
Base-Base interactions energy: -421.130
where: short stacking energy: -157.452
Base-Backbone interact. energy: -0.004
local terms energy: -152.371442
where:
bonds (distance) C4'-P energy: -26.286
bonds (distance) P-C4' energy: -25.595
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -19.815
tors. eta vs tors. theta energy: -48.744
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: 8, replica: 1
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -554.859868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.859868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.319962 (E_RNA)
where:
Base-Base interactions energy: -416.927
where: short stacking energy: -160.097
Base-Backbone interact. energy: -0.339
local terms energy: -138.053594
where:
bonds (distance) C4'-P energy: -12.921
bonds (distance) P-C4' energy: -26.798
flat angles C4'-P-C4' energy: -28.521
flat angles P-C4'-P energy: -22.873
tors. eta vs tors. theta energy: -46.942
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: 9, replica: 7
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -498.781138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.781138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.141007 (E_RNA)
where:
Base-Base interactions energy: -393.917
where: short stacking energy: -145.383
Base-Backbone interact. energy: -0.427
local terms energy: -104.797471
where:
bonds (distance) C4'-P energy: -17.984
bonds (distance) P-C4' energy: -17.490
flat angles C4'-P-C4' energy: -20.093
flat angles P-C4'-P energy: -12.572
tors. eta vs tors. theta energy: -36.659
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: 10, replica: 4
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -511.732486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.732486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.552834 (E_RNA)
where:
Base-Base interactions energy: -377.257
where: short stacking energy: -139.027
Base-Backbone interact. energy: 2.435
local terms energy: -137.730709
where:
bonds (distance) C4'-P energy: -23.365
bonds (distance) P-C4' energy: -20.959
flat angles C4'-P-C4' energy: -29.647
flat angles P-C4'-P energy: -24.053
tors. eta vs tors. theta energy: -39.706
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: 1, replica: 8
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -617.275364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.275364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.321426 (E_RNA)
where:
Base-Base interactions energy: -455.169
where: short stacking energy: -175.319
Base-Backbone interact. energy: -0.002
local terms energy: -162.150865
where:
bonds (distance) C4'-P energy: -26.703
bonds (distance) P-C4' energy: -25.714
flat angles C4'-P-C4' energy: -34.870
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -51.920
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -610.761816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.761816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.908559 (E_RNA)
where:
Base-Base interactions energy: -455.383
where: short stacking energy: -172.689
Base-Backbone interact. energy: -0.002
local terms energy: -155.522675
where:
bonds (distance) C4'-P energy: -21.318
bonds (distance) P-C4' energy: -29.959
flat angles C4'-P-C4' energy: -30.388
flat angles P-C4'-P energy: -24.468
tors. eta vs tors. theta energy: -49.391
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -593.394225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.394225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.614397 (E_RNA)
where:
Base-Base interactions energy: -438.084
where: short stacking energy: -166.952
Base-Backbone interact. energy: -0.001
local terms energy: -155.529242
where:
bonds (distance) C4'-P energy: -21.415
bonds (distance) P-C4' energy: -25.957
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -25.638
tors. eta vs tors. theta energy: -52.196
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -592.055929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.055929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.472137 (E_RNA)
where:
Base-Base interactions energy: -427.480
where: short stacking energy: -166.872
Base-Backbone interact. energy: 0.970
local terms energy: -165.962152
where:
bonds (distance) C4'-P energy: -29.836
bonds (distance) P-C4' energy: -29.837
flat angles C4'-P-C4' energy: -30.982
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -50.160
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -588.029515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.029515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.713768 (E_RNA)
where:
Base-Base interactions energy: -430.055
where: short stacking energy: -163.363
Base-Backbone interact. energy: -0.001
local terms energy: -158.657686
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -26.594
flat angles C4'-P-C4' energy: -33.109
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -49.824
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: 185
Temperature: 1.150000
Total energy: -577.445759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.445759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.950341 (E_RNA)
where:
Base-Base interactions energy: -429.763
where: short stacking energy: -164.334
Base-Backbone interact. energy: -0.001
local terms energy: -148.187151
where:
bonds (distance) C4'-P energy: -26.614
bonds (distance) P-C4' energy: -24.458
flat angles C4'-P-C4' energy: -26.062
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -47.411
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -568.261718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.261718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.521253 (E_RNA)
where:
Base-Base interactions energy: -426.679
where: short stacking energy: -157.263
Base-Backbone interact. energy: -0.001
local terms energy: -143.322315
where:
bonds (distance) C4'-P energy: -20.547
bonds (distance) P-C4' energy: -25.331
flat angles C4'-P-C4' energy: -26.724
flat angles P-C4'-P energy: -23.799
tors. eta vs tors. theta energy: -46.920
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -568.707991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.707991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.188178 (E_RNA)
where:
Base-Base interactions energy: -429.228
where: short stacking energy: -160.525
Base-Backbone interact. energy: -0.000
local terms energy: -139.959926
where:
bonds (distance) C4'-P energy: -20.403
bonds (distance) P-C4' energy: -22.741
flat angles C4'-P-C4' energy: -29.766
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -46.182
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: 9, replica: 7
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -486.589400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.589400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.161157 (E_RNA)
where:
Base-Base interactions energy: -368.918
where: short stacking energy: -136.859
Base-Backbone interact. energy: 1.515
local terms energy: -122.175557
where:
bonds (distance) C4'-P energy: -17.983
bonds (distance) P-C4' energy: -19.697
flat angles C4'-P-C4' energy: -27.111
flat angles P-C4'-P energy: -21.446
tors. eta vs tors. theta energy: -35.939
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -519.755504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.755504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.517505 (E_RNA)
where:
Base-Base interactions energy: -392.152
where: short stacking energy: -142.038
Base-Backbone interact. energy: 5.638
local terms energy: -134.004079
where:
bonds (distance) C4'-P energy: -27.102
bonds (distance) P-C4' energy: -20.151
flat angles C4'-P-C4' energy: -27.244
flat angles P-C4'-P energy: -21.297
tors. eta vs tors. theta energy: -38.211
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -613.521516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.521516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.726894 (E_RNA)
where:
Base-Base interactions energy: -449.863
where: short stacking energy: -173.592
Base-Backbone interact. energy: -0.000
local terms energy: -163.863232
where:
bonds (distance) C4'-P energy: -29.387
bonds (distance) P-C4' energy: -29.393
flat angles C4'-P-C4' energy: -32.468
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -48.021
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -622.579709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.579709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.094582 (E_RNA)
where:
Base-Base interactions energy: -451.789
where: short stacking energy: -175.614
Base-Backbone interact. energy: -0.092
local terms energy: -171.214140
where:
bonds (distance) C4'-P energy: -30.663
bonds (distance) P-C4' energy: -31.128
flat angles C4'-P-C4' energy: -34.422
flat angles P-C4'-P energy: -24.001
tors. eta vs tors. theta energy: -50.999
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -601.815881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.815881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.930843 (E_RNA)
where:
Base-Base interactions energy: -436.066
where: short stacking energy: -162.409
Base-Backbone interact. energy: -0.001
local terms energy: -165.864399
where:
bonds (distance) C4'-P energy: -27.786
bonds (distance) P-C4' energy: -31.925
flat angles C4'-P-C4' energy: -30.945
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -51.964
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -584.389433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.389433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.732183 (E_RNA)
where:
Base-Base interactions energy: -439.149
where: short stacking energy: -168.939
Base-Backbone interact. energy: -0.043
local terms energy: -145.539753
where:
bonds (distance) C4'-P energy: -25.866
bonds (distance) P-C4' energy: -17.988
flat angles C4'-P-C4' energy: -32.395
flat angles P-C4'-P energy: -20.564
tors. eta vs tors. theta energy: -48.728
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -592.259788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.259788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.438273 (E_RNA)
where:
Base-Base interactions energy: -440.562
where: short stacking energy: -164.745
Base-Backbone interact. energy: -0.001
local terms energy: -151.875328
where:
bonds (distance) C4'-P energy: -25.198
bonds (distance) P-C4' energy: -25.712
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -22.077
tors. eta vs tors. theta energy: -49.687
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -576.385061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.385061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.573014 (E_RNA)
where:
Base-Base interactions energy: -423.410
where: short stacking energy: -161.139
Base-Backbone interact. energy: -0.590
local terms energy: -152.573322
where:
bonds (distance) C4'-P energy: -21.268
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -30.749
flat angles P-C4'-P energy: -23.785
tors. eta vs tors. theta energy: -48.607
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -576.618379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.618379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.723690 (E_RNA)
where:
Base-Base interactions energy: -427.570
where: short stacking energy: -161.175
Base-Backbone interact. energy: -0.000
local terms energy: -149.153393
where:
bonds (distance) C4'-P energy: -23.377
bonds (distance) P-C4' energy: -21.035
flat angles C4'-P-C4' energy: -32.193
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -49.946
Dist. restrs. and SS energy: 0.105 (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: 5
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -553.693653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.693653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.030190 (E_RNA)
where:
Base-Base interactions energy: -421.494
where: short stacking energy: -158.556
Base-Backbone interact. energy: -0.162
local terms energy: -135.134554
where:
bonds (distance) C4'-P energy: -14.118
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -27.391
flat angles P-C4'-P energy: -19.788
tors. eta vs tors. theta energy: -46.834
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.761 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -517.262548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.262548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.522797 (E_RNA)
where:
Base-Base interactions energy: -385.489
where: short stacking energy: -141.849
Base-Backbone interact. energy: -0.985
local terms energy: -132.048154
where:
bonds (distance) C4'-P energy: -25.860
bonds (distance) P-C4' energy: -23.645
flat angles C4'-P-C4' energy: -26.190
flat angles P-C4'-P energy: -16.577
tors. eta vs tors. theta energy: -39.776
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: 10, replica: 7
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -508.403580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.403580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.501202 (E_RNA)
where:
Base-Base interactions energy: -383.417
where: short stacking energy: -144.326
Base-Backbone interact. energy: -0.104
local terms energy: -126.079193
where:
bonds (distance) C4'-P energy: -22.196
bonds (distance) P-C4' energy: -22.379
flat angles C4'-P-C4' energy: -22.882
flat angles P-C4'-P energy: -20.927
tors. eta vs tors. theta energy: -37.695
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -613.380793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.380793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.818339 (E_RNA)
where:
Base-Base interactions energy: -449.214
where: short stacking energy: -171.622
Base-Backbone interact. energy: -0.240
local terms energy: -164.364928
where:
bonds (distance) C4'-P energy: -22.483
bonds (distance) P-C4' energy: -30.756
flat angles C4'-P-C4' energy: -35.727
flat angles P-C4'-P energy: -24.897
tors. eta vs tors. theta energy: -50.502
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -607.018498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.018498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.298007 (E_RNA)
where:
Base-Base interactions energy: -441.145
where: short stacking energy: -164.077
Base-Backbone interact. energy: -0.000
local terms energy: -166.152480
where:
bonds (distance) C4'-P energy: -26.037
bonds (distance) P-C4' energy: -25.766
flat angles C4'-P-C4' energy: -36.480
flat angles P-C4'-P energy: -26.032
tors. eta vs tors. theta energy: -51.837
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -602.089133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.089133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.362744 (E_RNA)
where:
Base-Base interactions energy: -439.288
where: short stacking energy: -166.799
Base-Backbone interact. energy: -0.238
local terms energy: -162.836621
where:
bonds (distance) C4'-P energy: -28.378
bonds (distance) P-C4' energy: -29.449
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -23.031
tors. eta vs tors. theta energy: -50.467
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -592.066381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.066381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.201712 (E_RNA)
where:
Base-Base interactions energy: -441.613
where: short stacking energy: -171.358
Base-Backbone interact. energy: -0.004
local terms energy: -150.585356
where:
bonds (distance) C4'-P energy: -19.707
bonds (distance) P-C4' energy: -24.948
flat angles C4'-P-C4' energy: -32.117
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -51.132
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -591.502244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.502244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.537474 (E_RNA)
where:
Base-Base interactions energy: -439.327
where: short stacking energy: -169.651
Base-Backbone interact. energy: -0.042
local terms energy: -152.169014
where:
bonds (distance) C4'-P energy: -27.990
bonds (distance) P-C4' energy: -22.574
flat angles C4'-P-C4' energy: -28.971
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -50.022
Dist. restrs. and SS energy: 0.035 (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: 1
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -584.616819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.616819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.505422 (E_RNA)
where:
Base-Base interactions energy: -426.218
where: short stacking energy: -165.471
Base-Backbone interact. energy: -0.616
local terms energy: -158.671388
where:
bonds (distance) C4'-P energy: -28.623
bonds (distance) P-C4' energy: -28.110
flat angles C4'-P-C4' energy: -32.584
flat angles P-C4'-P energy: -19.663
tors. eta vs tors. theta energy: -49.692
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: 7, replica: 9
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -570.936091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.936091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.284248 (E_RNA)
where:
Base-Base interactions energy: -429.776
where: short stacking energy: -168.027
Base-Backbone interact. energy: -0.239
local terms energy: -141.817286
where:
bonds (distance) C4'-P energy: -22.652
bonds (distance) P-C4' energy: -23.512
flat angles C4'-P-C4' energy: -24.471
flat angles P-C4'-P energy: -21.365
tors. eta vs tors. theta energy: -49.818
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -550.781255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.781255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.993919 (E_RNA)
where:
Base-Base interactions energy: -412.690
where: short stacking energy: -155.183
Base-Backbone interact. energy: -0.002
local terms energy: -142.922396
where:
bonds (distance) C4'-P energy: -22.610
bonds (distance) P-C4' energy: -23.093
flat angles C4'-P-C4' energy: -27.767
flat angles P-C4'-P energy: -20.410
tors. eta vs tors. theta energy: -49.042
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.620 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -504.930597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.930597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.028770 (E_RNA)
where:
Base-Base interactions energy: -378.325
where: short stacking energy: -145.841
Base-Backbone interact. energy: 0.309
local terms energy: -131.012855
where:
bonds (distance) C4'-P energy: -23.461
bonds (distance) P-C4' energy: -19.466
flat angles C4'-P-C4' energy: -32.366
flat angles P-C4'-P energy: -19.336
tors. eta vs tors. theta energy: -36.383
Dist. restrs. and SS energy: 4.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -505.050022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.050022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.687054 (E_RNA)
where:
Base-Base interactions energy: -383.117
where: short stacking energy: -141.784
Base-Backbone interact. energy: -0.746
local terms energy: -123.824416
where:
bonds (distance) C4'-P energy: -25.920
bonds (distance) P-C4' energy: -27.462
flat angles C4'-P-C4' energy: -23.127
flat angles P-C4'-P energy: -10.798
tors. eta vs tors. theta energy: -36.516
Dist. restrs. and SS energy: 2.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -612.326637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.326637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.460061 (E_RNA)
where:
Base-Base interactions energy: -445.752
where: short stacking energy: -166.332
Base-Backbone interact. energy: -0.245
local terms energy: -166.494823
where:
bonds (distance) C4'-P energy: -25.061
bonds (distance) P-C4' energy: -32.347
flat angles C4'-P-C4' energy: -33.536
flat angles P-C4'-P energy: -25.233
tors. eta vs tors. theta energy: -50.319
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -625.402549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.402549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.511200 (E_RNA)
where:
Base-Base interactions energy: -456.242
where: short stacking energy: -177.340
Base-Backbone interact. energy: -0.001
local terms energy: -169.268023
where:
bonds (distance) C4'-P energy: -26.186
bonds (distance) P-C4' energy: -27.540
flat angles C4'-P-C4' energy: -36.586
flat angles P-C4'-P energy: -26.407
tors. eta vs tors. theta energy: -52.550
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -595.324428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.324428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.574441 (E_RNA)
where:
Base-Base interactions energy: -434.755
where: short stacking energy: -166.011
Base-Backbone interact. energy: -0.002
local terms energy: -160.817975
where:
bonds (distance) C4'-P energy: -29.036
bonds (distance) P-C4' energy: -26.042
flat angles C4'-P-C4' energy: -31.181
flat angles P-C4'-P energy: -24.558
tors. eta vs tors. theta energy: -50.001
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -594.644614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.644614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.909910 (E_RNA)
where:
Base-Base interactions energy: -427.141
where: short stacking energy: -157.551
Base-Backbone interact. energy: -0.010
local terms energy: -167.759314
where:
bonds (distance) C4'-P energy: -32.272
bonds (distance) P-C4' energy: -28.696
flat angles C4'-P-C4' energy: -32.455
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -50.269
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -587.633085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.633085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.769458 (E_RNA)
where:
Base-Base interactions energy: -426.427
where: short stacking energy: -159.227
Base-Backbone interact. energy: -0.000
local terms energy: -161.624990
where:
bonds (distance) C4'-P energy: -28.686
bonds (distance) P-C4' energy: -29.928
flat angles C4'-P-C4' energy: -30.921
flat angles P-C4'-P energy: -22.767
tors. eta vs tors. theta energy: -49.323
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -587.369813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.369813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.540936 (E_RNA)
where:
Base-Base interactions energy: -439.814
where: short stacking energy: -169.771
Base-Backbone interact. energy: -0.005
local terms energy: -147.721740
where:
bonds (distance) C4'-P energy: -22.852
bonds (distance) P-C4' energy: -24.623
flat angles C4'-P-C4' energy: -30.007
flat angles P-C4'-P energy: -22.562
tors. eta vs tors. theta energy: -47.677
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -572.779229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.779229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.128517 (E_RNA)
where:
Base-Base interactions energy: -428.365
where: short stacking energy: -162.781
Base-Backbone interact. energy: -0.002
local terms energy: -144.761616
where:
bonds (distance) C4'-P energy: -18.764
bonds (distance) P-C4' energy: -20.867
flat angles C4'-P-C4' energy: -32.602
flat angles P-C4'-P energy: -23.918
tors. eta vs tors. theta energy: -48.611
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -553.559872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.559872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.928943 (E_RNA)
where:
Base-Base interactions energy: -415.572
where: short stacking energy: -156.386
Base-Backbone interact. energy: -0.200
local terms energy: -140.078439
where:
bonds (distance) C4'-P energy: -19.130
bonds (distance) P-C4' energy: -22.918
flat angles C4'-P-C4' energy: -28.238
flat angles P-C4'-P energy: -20.856
tors. eta vs tors. theta energy: -48.935
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -501.389852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.389852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.143625 (E_RNA)
where:
Base-Base interactions energy: -380.432
where: short stacking energy: -136.844
Base-Backbone interact. energy: -0.241
local terms energy: -121.470603
where:
bonds (distance) C4'-P energy: -23.334
bonds (distance) P-C4' energy: -18.254
flat angles C4'-P-C4' energy: -26.469
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -36.757
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -502.375167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.375167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.373676 (E_RNA)
where:
Base-Base interactions energy: -385.941
where: short stacking energy: -144.455
Base-Backbone interact. energy: 4.851
local terms energy: -122.283706
where:
bonds (distance) C4'-P energy: -14.622
bonds (distance) P-C4' energy: -18.993
flat angles C4'-P-C4' energy: -34.988
flat angles P-C4'-P energy: -16.878
tors. eta vs tors. theta energy: -36.803
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: 1, replica: 2
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -606.282503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.282503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.562543 (E_RNA)
where:
Base-Base interactions energy: -439.423
where: short stacking energy: -170.583
Base-Backbone interact. energy: -0.122
local terms energy: -167.017373
where:
bonds (distance) C4'-P energy: -27.191
bonds (distance) P-C4' energy: -29.866
flat angles C4'-P-C4' energy: -33.116
flat angles P-C4'-P energy: -24.630
tors. eta vs tors. theta energy: -52.215
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -604.856695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.856695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.924515 (E_RNA)
where:
Base-Base interactions energy: -439.499
where: short stacking energy: -166.238
Base-Backbone interact. energy: -0.001
local terms energy: -165.424469
where:
bonds (distance) C4'-P energy: -23.039
bonds (distance) P-C4' energy: -33.535
flat angles C4'-P-C4' energy: -32.390
flat angles P-C4'-P energy: -25.625
tors. eta vs tors. theta energy: -50.835
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -604.652472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.652472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.407092 (E_RNA)
where:
Base-Base interactions energy: -438.656
where: short stacking energy: -169.645
Base-Backbone interact. energy: -0.295
local terms energy: -166.456372
where:
bonds (distance) C4'-P energy: -24.139
bonds (distance) P-C4' energy: -32.791
flat angles C4'-P-C4' energy: -36.054
flat angles P-C4'-P energy: -23.772
tors. eta vs tors. theta energy: -49.700
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -591.826395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.826395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.221922 (E_RNA)
where:
Base-Base interactions energy: -439.295
where: short stacking energy: -171.129
Base-Backbone interact. energy: -0.001
local terms energy: -152.926176
where:
bonds (distance) C4'-P energy: -22.011
bonds (distance) P-C4' energy: -26.962
flat angles C4'-P-C4' energy: -33.759
flat angles P-C4'-P energy: -22.038
tors. eta vs tors. theta energy: -48.156
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -589.001953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.001953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.543598 (E_RNA)
where:
Base-Base interactions energy: -439.753
where: short stacking energy: -165.681
Base-Backbone interact. energy: -0.157
local terms energy: -149.633633
where:
bonds (distance) C4'-P energy: -21.776
bonds (distance) P-C4' energy: -26.816
flat angles C4'-P-C4' energy: -30.428
flat angles P-C4'-P energy: -21.805
tors. eta vs tors. theta energy: -48.809
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: 6, replica: 6
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -587.072017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.072017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.354407 (E_RNA)
where:
Base-Base interactions energy: -427.380
where: short stacking energy: -162.247
Base-Backbone interact. energy: -0.002
local terms energy: -160.448819
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -29.099
flat angles C4'-P-C4' energy: -31.907
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -50.778
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -565.372203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.372203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.557382 (E_RNA)
where:
Base-Base interactions energy: -420.881
where: short stacking energy: -161.887
Base-Backbone interact. energy: -0.043
local terms energy: -144.633314
where:
bonds (distance) C4'-P energy: -20.274
bonds (distance) P-C4' energy: -26.606
flat angles C4'-P-C4' energy: -28.991
flat angles P-C4'-P energy: -19.844
tors. eta vs tors. theta energy: -48.919
Dist. restrs. and SS energy: 0.185 (S_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: 189
Temperature: 1.250000
Total energy: -559.408101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.408101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.355603 (E_RNA)
where:
Base-Base interactions energy: -409.417
where: short stacking energy: -154.431
Base-Backbone interact. energy: -0.004
local terms energy: -150.934727
where:
bonds (distance) C4'-P energy: -23.351
bonds (distance) P-C4' energy: -24.998
flat angles C4'-P-C4' energy: -30.447
flat angles P-C4'-P energy: -21.623
tors. eta vs tors. theta energy: -50.517
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: 9, replica: 7
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -510.361183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.361183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.081483 (E_RNA)
where:
Base-Base interactions energy: -381.074
where: short stacking energy: -141.883
Base-Backbone interact. energy: -0.845
local terms energy: -129.163154
where:
bonds (distance) C4'-P energy: -16.542
bonds (distance) P-C4' energy: -27.009
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -38.112
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: 10, replica: 4
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -491.408233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.408233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.628508 (E_RNA)
where:
Base-Base interactions energy: -365.180
where: short stacking energy: -130.571
Base-Backbone interact. energy: 2.748
local terms energy: -130.373696
where:
bonds (distance) C4'-P energy: -26.007
bonds (distance) P-C4' energy: -20.451
flat angles C4'-P-C4' energy: -26.683
flat angles P-C4'-P energy: -19.303
tors. eta vs tors. theta energy: -37.929
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -612.497569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.497569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.556433 (E_RNA)
where:
Base-Base interactions energy: -449.083
where: short stacking energy: -172.556
Base-Backbone interact. energy: -0.000
local terms energy: -163.472691
where:
bonds (distance) C4'-P energy: -27.531
bonds (distance) P-C4' energy: -24.056
flat angles C4'-P-C4' energy: -32.852
flat angles P-C4'-P energy: -28.760
tors. eta vs tors. theta energy: -50.273
Dist. restrs. and SS energy: 0.059 (S_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: 190
Temperature: 0.950000
Total energy: -605.897403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.897403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.260371 (E_RNA)
where:
Base-Base interactions energy: -444.197
where: short stacking energy: -170.257
Base-Backbone interact. energy: -0.001
local terms energy: -162.063091
where:
bonds (distance) C4'-P energy: -28.550
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -33.098
flat angles P-C4'-P energy: -23.465
tors. eta vs tors. theta energy: -49.101
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -605.172032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.172032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.213405 (E_RNA)
where:
Base-Base interactions energy: -444.399
where: short stacking energy: -170.086
Base-Backbone interact. energy: -0.042
local terms energy: -160.772879
where:
bonds (distance) C4'-P energy: -26.814
bonds (distance) P-C4' energy: -25.956
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -24.120
tors. eta vs tors. theta energy: -52.151
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -597.633102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.633102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.727954 (E_RNA)
where:
Base-Base interactions energy: -438.236
where: short stacking energy: -166.432
Base-Backbone interact. energy: -0.000
local terms energy: -159.491750
where:
bonds (distance) C4'-P energy: -25.110
bonds (distance) P-C4' energy: -27.604
flat angles C4'-P-C4' energy: -30.947
flat angles P-C4'-P energy: -25.816
tors. eta vs tors. theta energy: -50.016
Dist. restrs. and SS energy: 0.095 (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: 6
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -590.384692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.384692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.665732 (E_RNA)
where:
Base-Base interactions energy: -436.243
where: short stacking energy: -167.855
Base-Backbone interact. energy: -0.212
local terms energy: -154.210253
where:
bonds (distance) C4'-P energy: -22.276
bonds (distance) P-C4' energy: -28.837
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -24.795
tors. eta vs tors. theta energy: -49.153
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -577.552190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.552190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.916156 (E_RNA)
where:
Base-Base interactions energy: -422.674
where: short stacking energy: -158.237
Base-Backbone interact. energy: -0.003
local terms energy: -155.238709
where:
bonds (distance) C4'-P energy: -26.786
bonds (distance) P-C4' energy: -28.838
flat angles C4'-P-C4' energy: -27.381
flat angles P-C4'-P energy: -23.481
tors. eta vs tors. theta energy: -48.752
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -564.879067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.879067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.375413 (E_RNA)
where:
Base-Base interactions energy: -421.583
where: short stacking energy: -157.987
Base-Backbone interact. energy: -0.006
local terms energy: -143.786272
where:
bonds (distance) C4'-P energy: -22.961
bonds (distance) P-C4' energy: -28.739
flat angles C4'-P-C4' energy: -32.100
flat angles P-C4'-P energy: -13.533
tors. eta vs tors. theta energy: -46.453
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: 8, replica: 5
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -565.319561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.319561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.434001 (E_RNA)
where:
Base-Base interactions energy: -422.948
where: short stacking energy: -158.823
Base-Backbone interact. energy: -0.007
local terms energy: -142.479356
where:
bonds (distance) C4'-P energy: -20.168
bonds (distance) P-C4' energy: -23.866
flat angles C4'-P-C4' energy: -26.735
flat angles P-C4'-P energy: -25.788
tors. eta vs tors. theta energy: -45.922
Dist. restrs. and SS energy: 0.114 (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: 4
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -501.156154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.156154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.598646 (E_RNA)
where:
Base-Base interactions energy: -372.536
where: short stacking energy: -140.487
Base-Backbone interact. energy: -0.305
local terms energy: -129.757513
where:
bonds (distance) C4'-P energy: -18.451
bonds (distance) P-C4' energy: -25.992
flat angles C4'-P-C4' energy: -25.815
flat angles P-C4'-P energy: -20.617
tors. eta vs tors. theta energy: -38.883
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: 7
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -495.908766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.908766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.121774 (E_RNA)
where:
Base-Base interactions energy: -371.327
where: short stacking energy: -133.346
Base-Backbone interact. energy: 0.110
local terms energy: -124.904998
where:
bonds (distance) C4'-P energy: -24.384
bonds (distance) P-C4' energy: -25.535
flat angles C4'-P-C4' energy: -25.153
flat angles P-C4'-P energy: -15.348
tors. eta vs tors. theta energy: -34.485
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -610.655738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.655738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.807488 (E_RNA)
where:
Base-Base interactions energy: -444.741
where: short stacking energy: -168.701
Base-Backbone interact. energy: -0.003
local terms energy: -166.063773
where:
bonds (distance) C4'-P energy: -27.114
bonds (distance) P-C4' energy: -33.541
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -25.791
tors. eta vs tors. theta energy: -50.488
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -622.929859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.929859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.953116 (E_RNA)
where:
Base-Base interactions energy: -453.306
where: short stacking energy: -172.333
Base-Backbone interact. energy: -0.380
local terms energy: -169.266863
where:
bonds (distance) C4'-P energy: -29.858
bonds (distance) P-C4' energy: -25.850
flat angles C4'-P-C4' energy: -35.310
flat angles P-C4'-P energy: -27.502
tors. eta vs tors. theta energy: -50.747
Dist. restrs. and SS energy: 0.023 (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: 8
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -592.101223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.101223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.327584 (E_RNA)
where:
Base-Base interactions energy: -430.657
where: short stacking energy: -165.022
Base-Backbone interact. energy: -0.326
local terms energy: -161.345074
where:
bonds (distance) C4'-P energy: -27.245
bonds (distance) P-C4' energy: -28.315
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -25.811
tors. eta vs tors. theta energy: -49.927
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -586.599851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.599851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.912491 (E_RNA)
where:
Base-Base interactions energy: -435.173
where: short stacking energy: -163.160
Base-Backbone interact. energy: -0.001
local terms energy: -151.739086
where:
bonds (distance) C4'-P energy: -26.279
bonds (distance) P-C4' energy: -21.032
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -24.843
tors. eta vs tors. theta energy: -48.664
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -590.150081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.150081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.470614 (E_RNA)
where:
Base-Base interactions energy: -433.421
where: short stacking energy: -166.291
Base-Backbone interact. energy: -0.001
local terms energy: -157.049175
where:
bonds (distance) C4'-P energy: -27.154
bonds (distance) P-C4' energy: -25.155
flat angles C4'-P-C4' energy: -32.081
flat angles P-C4'-P energy: -21.765
tors. eta vs tors. theta energy: -50.894
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: 6, replica: 9
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -563.441511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.441511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.754813 (E_RNA)
where:
Base-Base interactions energy: -414.635
where: short stacking energy: -157.753
Base-Backbone interact. energy: -0.001
local terms energy: -149.118680
where:
bonds (distance) C4'-P energy: -18.899
bonds (distance) P-C4' energy: -26.945
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -25.397
tors. eta vs tors. theta energy: -46.973
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: 7, replica: 1
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -579.807187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.807187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.285557 (E_RNA)
where:
Base-Base interactions energy: -423.426
where: short stacking energy: -158.902
Base-Backbone interact. energy: -0.027
local terms energy: -156.833072
where:
bonds (distance) C4'-P energy: -24.232
bonds (distance) P-C4' energy: -28.457
flat angles C4'-P-C4' energy: -33.345
flat angles P-C4'-P energy: -18.965
tors. eta vs tors. theta energy: -51.834
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -571.609281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.609281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.505836 (E_RNA)
where:
Base-Base interactions energy: -430.775
where: short stacking energy: -166.500
Base-Backbone interact. energy: -0.001
local terms energy: -144.293569
where:
bonds (distance) C4'-P energy: -28.305
bonds (distance) P-C4' energy: -15.205
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -20.350
tors. eta vs tors. theta energy: -48.942
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.563 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -503.873936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.873936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.853100 (E_RNA)
where:
Base-Base interactions energy: -372.552
where: short stacking energy: -136.821
Base-Backbone interact. energy: -1.030
local terms energy: -131.270794
where:
bonds (distance) C4'-P energy: -19.101
bonds (distance) P-C4' energy: -26.591
flat angles C4'-P-C4' energy: -29.888
flat angles P-C4'-P energy: -17.744
tors. eta vs tors. theta energy: -37.947
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: 7
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -493.272543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.272543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.727848 (E_RNA)
where:
Base-Base interactions energy: -365.499
where: short stacking energy: -136.671
Base-Backbone interact. energy: 0.274
local terms energy: -133.503003
where:
bonds (distance) C4'-P energy: -29.106
bonds (distance) P-C4' energy: -24.876
flat angles C4'-P-C4' energy: -23.028
flat angles P-C4'-P energy: -18.874
tors. eta vs tors. theta energy: -37.619
Dist. restrs. and SS energy: 5.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -610.657787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.657787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.911708 (E_RNA)
where:
Base-Base interactions energy: -439.763
where: short stacking energy: -169.354
Base-Backbone interact. energy: -0.000
local terms energy: -171.148801
where:
bonds (distance) C4'-P energy: -29.138
bonds (distance) P-C4' energy: -26.862
flat angles C4'-P-C4' energy: -35.454
flat angles P-C4'-P energy: -28.493
tors. eta vs tors. theta energy: -51.201
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -613.470301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.470301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.799803 (E_RNA)
where:
Base-Base interactions energy: -441.349
where: short stacking energy: -171.480
Base-Backbone interact. energy: -0.005
local terms energy: -172.445745
where:
bonds (distance) C4'-P energy: -31.274
bonds (distance) P-C4' energy: -32.183
flat angles C4'-P-C4' energy: -32.425
flat angles P-C4'-P energy: -26.770
tors. eta vs tors. theta energy: -49.794
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -591.012118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.012118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.337623 (E_RNA)
where:
Base-Base interactions energy: -433.130
where: short stacking energy: -164.044
Base-Backbone interact. energy: -0.002
local terms energy: -158.206197
where:
bonds (distance) C4'-P energy: -28.990
bonds (distance) P-C4' energy: -26.445
flat angles C4'-P-C4' energy: -29.640
flat angles P-C4'-P energy: -22.763
tors. eta vs tors. theta energy: -50.369
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -592.024289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.024289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.146931 (E_RNA)
where:
Base-Base interactions energy: -434.437
where: short stacking energy: -167.617
Base-Backbone interact. energy: -0.001
local terms energy: -157.708672
where:
bonds (distance) C4'-P energy: -27.437
bonds (distance) P-C4' energy: -22.354
flat angles C4'-P-C4' energy: -34.704
flat angles P-C4'-P energy: -23.950
tors. eta vs tors. theta energy: -49.263
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -591.168550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.168550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.618946 (E_RNA)
where:
Base-Base interactions energy: -428.632
where: short stacking energy: -160.613
Base-Backbone interact. energy: -0.001
local terms energy: -163.784469
where:
bonds (distance) C4'-P energy: -27.721
bonds (distance) P-C4' energy: -26.961
flat angles C4'-P-C4' energy: -34.622
flat angles P-C4'-P energy: -25.266
tors. eta vs tors. theta energy: -49.214
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -561.512292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.512292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.084409 (E_RNA)
where:
Base-Base interactions energy: -415.836
where: short stacking energy: -152.712
Base-Backbone interact. energy: -0.156
local terms energy: -146.091893
where:
bonds (distance) C4'-P energy: -25.729
bonds (distance) P-C4' energy: -22.632
flat angles C4'-P-C4' energy: -29.628
flat angles P-C4'-P energy: -20.010
tors. eta vs tors. theta energy: -48.092
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: 5
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -576.509377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.509377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.870173 (E_RNA)
where:
Base-Base interactions energy: -431.500
where: short stacking energy: -164.334
Base-Backbone interact. energy: -0.128
local terms energy: -147.907308
where:
bonds (distance) C4'-P energy: -29.654
bonds (distance) P-C4' energy: -19.830
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -21.440
tors. eta vs tors. theta energy: -49.617
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.665 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -567.067329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.067329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.396260 (E_RNA)
where:
Base-Base interactions energy: -421.396
where: short stacking energy: -161.077
Base-Backbone interact. energy: -0.001
local terms energy: -145.999174
where:
bonds (distance) C4'-P energy: -23.644
bonds (distance) P-C4' energy: -23.977
flat angles C4'-P-C4' energy: -28.805
flat angles P-C4'-P energy: -20.898
tors. eta vs tors. theta energy: -48.675
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: 9, replica: 4
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -491.477222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.477222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.711762 (E_RNA)
where:
Base-Base interactions energy: -374.025
where: short stacking energy: -137.015
Base-Backbone interact. energy: -0.493
local terms energy: -120.193413
where:
bonds (distance) C4'-P energy: -16.377
bonds (distance) P-C4' energy: -26.606
flat angles C4'-P-C4' energy: -26.714
flat angles P-C4'-P energy: -13.844
tors. eta vs tors. theta energy: -36.652
Dist. restrs. and SS energy: 3.235 (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: 7
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -510.484399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.484399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.196922 (E_RNA)
where:
Base-Base interactions energy: -372.292
where: short stacking energy: -141.579
Base-Backbone interact. energy: 0.760
local terms energy: -144.854626
where:
bonds (distance) C4'-P energy: -26.808
bonds (distance) P-C4' energy: -25.286
flat angles C4'-P-C4' energy: -27.502
flat angles P-C4'-P energy: -26.629
tors. eta vs tors. theta energy: -38.629
Dist. restrs. and SS energy: 5.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -612.790861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.790861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.911221 (E_RNA)
where:
Base-Base interactions energy: -449.249
where: short stacking energy: -169.388
Base-Backbone interact. energy: -0.281
local terms energy: -163.624549
where:
bonds (distance) C4'-P energy: -29.239
bonds (distance) P-C4' energy: -25.528
flat angles C4'-P-C4' energy: -32.455
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -52.038
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -597.098770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.098770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.257517 (E_RNA)
where:
Base-Base interactions energy: -439.709
where: short stacking energy: -168.196
Base-Backbone interact. energy: -0.041
local terms energy: -157.507193
where:
bonds (distance) C4'-P energy: -27.323
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -30.453
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -49.804
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. 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: -601.419413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.419413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.835174 (E_RNA)
where:
Base-Base interactions energy: -432.890
where: short stacking energy: -174.028
Base-Backbone interact. energy: -0.001
local terms energy: -168.944582
where:
bonds (distance) C4'-P energy: -31.070
bonds (distance) P-C4' energy: -24.444
flat angles C4'-P-C4' energy: -35.735
flat angles P-C4'-P energy: -27.661
tors. eta vs tors. theta energy: -50.035
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -592.578673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.578673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.745891 (E_RNA)
where:
Base-Base interactions energy: -433.228
where: short stacking energy: -164.100
Base-Backbone interact. energy: -0.001
local terms energy: -159.517040
where:
bonds (distance) C4'-P energy: -21.502
bonds (distance) P-C4' energy: -32.235
flat angles C4'-P-C4' energy: -32.295
flat angles P-C4'-P energy: -25.074
tors. eta vs tors. theta energy: -48.412
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -578.982111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.982111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.121512 (E_RNA)
where:
Base-Base interactions energy: -426.196
where: short stacking energy: -156.727
Base-Backbone interact. energy: -0.001
local terms energy: -152.924834
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -27.456
flat angles C4'-P-C4' energy: -29.980
flat angles P-C4'-P energy: -18.752
tors. eta vs tors. theta energy: -48.444
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -574.470537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.470537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.868159 (E_RNA)
where:
Base-Base interactions energy: -424.180
where: short stacking energy: -163.627
Base-Backbone interact. energy: -0.294
local terms energy: -153.303683
where:
bonds (distance) C4'-P energy: -24.355
bonds (distance) P-C4' energy: -30.507
flat angles C4'-P-C4' energy: -27.093
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -47.648
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.909 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -557.376584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.376584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.742872 (E_RNA)
where:
Base-Base interactions energy: -426.236
where: short stacking energy: -164.451
Base-Backbone interact. energy: -0.001
local terms energy: -131.505666
where:
bonds (distance) C4'-P energy: -28.148
bonds (distance) P-C4' energy: -10.569
flat angles C4'-P-C4' energy: -29.344
flat angles P-C4'-P energy: -17.068
tors. eta vs tors. theta energy: -46.376
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -572.606523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.606523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.798007 (E_RNA)
where:
Base-Base interactions energy: -425.374
where: short stacking energy: -160.929
Base-Backbone interact. energy: 1.506
local terms energy: -148.929656
where:
bonds (distance) C4'-P energy: -18.815
bonds (distance) P-C4' energy: -25.994
flat angles C4'-P-C4' energy: -32.767
flat angles P-C4'-P energy: -20.635
tors. eta vs tors. theta energy: -50.718
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -513.909712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.909712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.703934 (E_RNA)
where:
Base-Base interactions energy: -385.951
where: short stacking energy: -140.621
Base-Backbone interact. energy: 0.589
local terms energy: -129.341659
where:
bonds (distance) C4'-P energy: -27.103
bonds (distance) P-C4' energy: -17.133
flat angles C4'-P-C4' energy: -29.519
flat angles P-C4'-P energy: -17.513
tors. eta vs tors. theta energy: -38.075
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: 10, replica: 7
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -502.919325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.919325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.735146 (E_RNA)
where:
Base-Base interactions energy: -377.828
where: short stacking energy: -138.087
Base-Backbone interact. energy: 0.156
local terms energy: -126.351334
where:
bonds (distance) C4'-P energy: -22.435
bonds (distance) P-C4' energy: -16.402
flat angles C4'-P-C4' energy: -30.303
flat angles P-C4'-P energy: -18.706
tors. eta vs tors. theta energy: -38.505
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -610.498202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.498202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.784672 (E_RNA)
where:
Base-Base interactions energy: -443.406
where: short stacking energy: -169.501
Base-Backbone interact. energy: -0.000
local terms energy: -167.377853
where:
bonds (distance) C4'-P energy: -25.505
bonds (distance) P-C4' energy: -34.201
flat angles C4'-P-C4' energy: -33.027
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -52.862
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -607.866939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.866939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.380433 (E_RNA)
where:
Base-Base interactions energy: -446.601
where: short stacking energy: -173.330
Base-Backbone interact. energy: -0.001
local terms energy: -161.883162
where:
bonds (distance) C4'-P energy: -29.104
bonds (distance) P-C4' energy: -27.820
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -22.158
tors. eta vs tors. theta energy: -51.813
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -601.451989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.451989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.760623 (E_RNA)
where:
Base-Base interactions energy: -439.475
where: short stacking energy: -170.917
Base-Backbone interact. energy: -0.000
local terms energy: -162.285324
where:
bonds (distance) C4'-P energy: -26.205
bonds (distance) P-C4' energy: -27.500
flat angles C4'-P-C4' energy: -31.590
flat angles P-C4'-P energy: -27.367
tors. eta vs tors. theta energy: -49.624
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: 4, replica: 3
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -592.694686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.694686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.112668 (E_RNA)
where:
Base-Base interactions energy: -433.567
where: short stacking energy: -167.508
Base-Backbone interact. energy: -0.000
local terms energy: -159.545581
where:
bonds (distance) C4'-P energy: -26.462
bonds (distance) P-C4' energy: -25.833
flat angles C4'-P-C4' energy: -35.434
flat angles P-C4'-P energy: -24.493
tors. eta vs tors. theta energy: -47.325
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -579.069306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.069306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.409917 (E_RNA)
where:
Base-Base interactions energy: -425.709
where: short stacking energy: -163.217
Base-Backbone interact. energy: -0.004
local terms energy: -154.890593
where:
bonds (distance) C4'-P energy: -20.556
bonds (distance) P-C4' energy: -29.318
flat angles C4'-P-C4' energy: -34.223
flat angles P-C4'-P energy: -20.219
tors. eta vs tors. theta energy: -50.574
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -576.378910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.378910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.585493 (E_RNA)
where:
Base-Base interactions energy: -435.187
where: short stacking energy: -160.138
Base-Backbone interact. energy: -0.279
local terms energy: -141.119053
where:
bonds (distance) C4'-P energy: -9.325
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -33.087
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -50.050
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -574.146208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.146208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.619375 (E_RNA)
where:
Base-Base interactions energy: -435.206
where: short stacking energy: -165.916
Base-Backbone interact. energy: -0.331
local terms energy: -139.082325
where:
bonds (distance) C4'-P energy: -27.733
bonds (distance) P-C4' energy: -16.410
flat angles C4'-P-C4' energy: -30.507
flat angles P-C4'-P energy: -16.357
tors. eta vs tors. theta energy: -48.075
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: 8, replica: 9
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -553.079515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.079515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.543724 (E_RNA)
where:
Base-Base interactions energy: -421.581
where: short stacking energy: -161.433
Base-Backbone interact. energy: -0.631
local terms energy: -131.331245
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -21.461
flat angles C4'-P-C4' energy: -23.901
flat angles P-C4'-P energy: -17.780
tors. eta vs tors. theta energy: -44.064
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -506.125061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.125061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.858383 (E_RNA)
where:
Base-Base interactions energy: -381.952
where: short stacking energy: -143.638
Base-Backbone interact. energy: 1.591
local terms energy: -130.586188
where:
bonds (distance) C4'-P energy: -18.447
bonds (distance) P-C4' energy: -24.692
flat angles C4'-P-C4' energy: -29.282
flat angles P-C4'-P energy: -21.049
tors. eta vs tors. theta energy: -37.116
Dist. restrs. and SS energy: 4.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -491.022034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.022034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.511709 (E_RNA)
where:
Base-Base interactions energy: -363.244
where: short stacking energy: -138.954
Base-Backbone interact. energy: -0.304
local terms energy: -128.963920
where:
bonds (distance) C4'-P energy: -23.698
bonds (distance) P-C4' energy: -17.151
flat angles C4'-P-C4' energy: -31.418
flat angles P-C4'-P energy: -17.673
tors. eta vs tors. theta energy: -39.025
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: 1, replica: 6
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -609.237032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.237032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.660054 (E_RNA)
where:
Base-Base interactions energy: -447.360
where: short stacking energy: -172.752
Base-Backbone interact. energy: -0.002
local terms energy: -162.298019
where:
bonds (distance) C4'-P energy: -26.347
bonds (distance) P-C4' energy: -32.649
flat angles C4'-P-C4' energy: -31.825
flat angles P-C4'-P energy: -22.302
tors. eta vs tors. theta energy: -49.175
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: 195
Temperature: 0.950000
Total energy: -604.125263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.125263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.709576 (E_RNA)
where:
Base-Base interactions energy: -435.993
where: short stacking energy: -161.211
Base-Backbone interact. energy: -0.000
local terms energy: -168.715941
where:
bonds (distance) C4'-P energy: -30.515
bonds (distance) P-C4' energy: -29.936
flat angles C4'-P-C4' energy: -33.628
flat angles P-C4'-P energy: -23.727
tors. eta vs tors. theta energy: -50.910
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: 2
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -594.856344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.856344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.595741 (E_RNA)
where:
Base-Base interactions energy: -443.885
where: short stacking energy: -171.951
Base-Backbone interact. energy: -0.315
local terms energy: -152.364934
where:
bonds (distance) C4'-P energy: -25.803
bonds (distance) P-C4' energy: -26.169
flat angles C4'-P-C4' energy: -29.242
flat angles P-C4'-P energy: -21.879
tors. eta vs tors. theta energy: -49.272
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -590.181756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.181756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.435566 (E_RNA)
where:
Base-Base interactions energy: -437.113
where: short stacking energy: -166.343
Base-Backbone interact. energy: -0.000
local terms energy: -153.480654
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -22.282
flat angles C4'-P-C4' energy: -34.571
flat angles P-C4'-P energy: -24.164
tors. eta vs tors. theta energy: -46.705
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -592.830894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.830894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.138415 (E_RNA)
where:
Base-Base interactions energy: -438.561
where: short stacking energy: -166.738
Base-Backbone interact. energy: -0.002
local terms energy: -154.575256
where:
bonds (distance) C4'-P energy: -23.384
bonds (distance) P-C4' energy: -25.641
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -50.116
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: 6, replica: 1
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -591.454686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.454686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.771324 (E_RNA)
where:
Base-Base interactions energy: -432.886
where: short stacking energy: -164.555
Base-Backbone interact. energy: -0.000
local terms energy: -158.885555
where:
bonds (distance) C4'-P energy: -27.155
bonds (distance) P-C4' energy: -24.264
flat angles C4'-P-C4' energy: -30.882
flat angles P-C4'-P energy: -27.205
tors. eta vs tors. theta energy: -49.380
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -572.714033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.714033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.110244 (E_RNA)
where:
Base-Base interactions energy: -416.096
where: short stacking energy: -163.246
Base-Backbone interact. energy: -0.002
local terms energy: -157.011810
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -24.253
flat angles C4'-P-C4' energy: -31.464
flat angles P-C4'-P energy: -26.839
tors. eta vs tors. theta energy: -48.337
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: 8, replica: 7
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -511.188592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.188592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.946804 (E_RNA)
where:
Base-Base interactions energy: -381.548
where: short stacking energy: -143.578
Base-Backbone interact. energy: 1.750
local terms energy: -132.149196
where:
bonds (distance) C4'-P energy: -25.095
bonds (distance) P-C4' energy: -22.996
flat angles C4'-P-C4' energy: -26.843
flat angles P-C4'-P energy: -19.937
tors. eta vs tors. theta energy: -37.278
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: 9, replica: 9
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -559.913154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.913154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.280126 (E_RNA)
where:
Base-Base interactions energy: -414.312
where: short stacking energy: -157.431
Base-Backbone interact. energy: -0.001
local terms energy: -145.967375
where:
bonds (distance) C4'-P energy: -24.613
bonds (distance) P-C4' energy: -28.096
flat angles C4'-P-C4' energy: -25.976
flat angles P-C4'-P energy: -20.365
tors. eta vs tors. theta energy: -46.917
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: 4
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -498.490030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.490030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.561889 (E_RNA)
where:
Base-Base interactions energy: -384.501
where: short stacking energy: -141.312
Base-Backbone interact. energy: -0.026
local terms energy: -115.035542
where:
bonds (distance) C4'-P energy: -25.976
bonds (distance) P-C4' energy: -11.332
flat angles C4'-P-C4' energy: -26.117
flat angles P-C4'-P energy: -16.461
tors. eta vs tors. theta energy: -35.150
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: 10
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -609.349416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.349416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.791173 (E_RNA)
where:
Base-Base interactions energy: -452.246
where: short stacking energy: -173.223
Base-Backbone interact. energy: -0.290
local terms energy: -157.255025
where:
bonds (distance) C4'-P energy: -23.150
bonds (distance) P-C4' energy: -27.948
flat angles C4'-P-C4' energy: -33.192
flat angles P-C4'-P energy: -23.392
tors. eta vs tors. theta energy: -49.573
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: 6
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -609.800188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.800188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.012141 (E_RNA)
where:
Base-Base interactions energy: -451.355
where: short stacking energy: -175.666
Base-Backbone interact. energy: -0.000
local terms energy: -158.657141
where:
bonds (distance) C4'-P energy: -24.131
bonds (distance) P-C4' energy: -26.070
flat angles C4'-P-C4' energy: -33.512
flat angles P-C4'-P energy: -24.894
tors. eta vs tors. theta energy: -50.050
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -595.199590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.199590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.361410 (E_RNA)
where:
Base-Base interactions energy: -439.642
where: short stacking energy: -167.529
Base-Backbone interact. energy: -0.001
local terms energy: -155.718539
where:
bonds (distance) C4'-P energy: -28.131
bonds (distance) P-C4' energy: -23.875
flat angles C4'-P-C4' energy: -32.861
flat angles P-C4'-P energy: -23.027
tors. eta vs tors. theta energy: -47.824
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -594.975312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.975312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.121184 (E_RNA)
where:
Base-Base interactions energy: -446.427
where: short stacking energy: -167.105
Base-Backbone interact. energy: -0.186
local terms energy: -148.507759
where:
bonds (distance) C4'-P energy: -24.649
bonds (distance) P-C4' energy: -27.877
flat angles C4'-P-C4' energy: -30.005
flat angles P-C4'-P energy: -16.527
tors. eta vs tors. theta energy: -49.450
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -590.149449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.149449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.329964 (E_RNA)
where:
Base-Base interactions energy: -445.594
where: short stacking energy: -168.514
Base-Backbone interact. energy: -0.000
local terms energy: -145.242056
where:
bonds (distance) C4'-P energy: -19.020
bonds (distance) P-C4' energy: -21.484
flat angles C4'-P-C4' energy: -31.072
flat angles P-C4'-P energy: -25.613
tors. eta vs tors. theta energy: -48.053
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -577.206997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.206997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.850122 (E_RNA)
where:
Base-Base interactions energy: -423.973
where: short stacking energy: -164.387
Base-Backbone interact. energy: -0.003
local terms energy: -153.874400
where:
bonds (distance) C4'-P energy: -20.469
bonds (distance) P-C4' energy: -29.267
flat angles C4'-P-C4' energy: -30.753
flat angles P-C4'-P energy: -22.522
tors. eta vs tors. theta energy: -50.862
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -575.989414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.989414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.260126 (E_RNA)
where:
Base-Base interactions energy: -427.322
where: short stacking energy: -164.135
Base-Backbone interact. energy: 0.423
local terms energy: -149.361057
where:
bonds (distance) C4'-P energy: -23.142
bonds (distance) P-C4' energy: -17.858
flat angles C4'-P-C4' energy: -33.772
flat angles P-C4'-P energy: -23.574
tors. eta vs tors. theta energy: -51.015
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -511.487923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.487923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.838205 (E_RNA)
where:
Base-Base interactions energy: -381.168
where: short stacking energy: -137.599
Base-Backbone interact. energy: 0.316
local terms energy: -131.986725
where:
bonds (distance) C4'-P energy: -11.895
bonds (distance) P-C4' energy: -29.472
flat angles C4'-P-C4' energy: -33.596
flat angles P-C4'-P energy: -17.829
tors. eta vs tors. theta energy: -39.196
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: 9, replica: 9
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -574.586458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.586458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.659958 (E_RNA)
where:
Base-Base interactions energy: -433.297
where: short stacking energy: -162.670
Base-Backbone interact. energy: -0.002
local terms energy: -141.360771
where:
bonds (distance) C4'-P energy: -21.779
bonds (distance) P-C4' energy: -26.757
flat angles C4'-P-C4' energy: -26.054
flat angles P-C4'-P energy: -17.117
tors. eta vs tors. theta energy: -49.653
Dist. restrs. and SS energy: 0.073 (S_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: 196
Temperature: 1.350000
Total energy: -491.599906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.599906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.793704 (E_RNA)
where:
Base-Base interactions energy: -362.945
where: short stacking energy: -128.493
Base-Backbone interact. energy: -0.446
local terms energy: -129.402814
where:
bonds (distance) C4'-P energy: -24.329
bonds (distance) P-C4' energy: -24.476
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -17.276
tors. eta vs tors. theta energy: -36.629
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -615.839908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.839908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.956855 (E_RNA)
where:
Base-Base interactions energy: -453.863
where: short stacking energy: -173.811
Base-Backbone interact. energy: -0.122
local terms energy: -161.972005
where:
bonds (distance) C4'-P energy: -28.672
bonds (distance) P-C4' energy: -26.482
flat angles C4'-P-C4' energy: -34.025
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -49.727
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -607.133772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.133772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.174216 (E_RNA)
where:
Base-Base interactions energy: -434.735
where: short stacking energy: -169.161
Base-Backbone interact. energy: -0.174
local terms energy: -172.264704
where:
bonds (distance) C4'-P energy: -26.186
bonds (distance) P-C4' energy: -34.744
flat angles C4'-P-C4' energy: -32.834
flat angles P-C4'-P energy: -29.177
tors. eta vs tors. theta energy: -49.324
Dist. restrs. and SS energy: 0.040 (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: 6
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -604.200540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.200540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.561540 (E_RNA)
where:
Base-Base interactions energy: -430.455
where: short stacking energy: -165.926
Base-Backbone interact. energy: -0.166
local terms energy: -173.941453
where:
bonds (distance) C4'-P energy: -31.249
bonds (distance) P-C4' energy: -32.561
flat angles C4'-P-C4' energy: -30.674
flat angles P-C4'-P energy: -28.080
tors. eta vs tors. theta energy: -51.378
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -585.267475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.267475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.905619 (E_RNA)
where:
Base-Base interactions energy: -422.090
where: short stacking energy: -162.869
Base-Backbone interact. energy: -0.289
local terms energy: -163.526679
where:
bonds (distance) C4'-P energy: -28.565
bonds (distance) P-C4' energy: -26.337
flat angles C4'-P-C4' energy: -32.278
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -50.891
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -589.445985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.445985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.762461 (E_RNA)
where:
Base-Base interactions energy: -434.759
where: short stacking energy: -161.448
Base-Backbone interact. energy: -0.001
local terms energy: -155.002241
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -28.630
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -20.380
tors. eta vs tors. theta energy: -48.808
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -576.782947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.782947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.030491 (E_RNA)
where:
Base-Base interactions energy: -425.509
where: short stacking energy: -159.376
Base-Backbone interact. energy: -0.045
local terms energy: -151.476992
where:
bonds (distance) C4'-P energy: -26.107
bonds (distance) P-C4' energy: -26.419
flat angles C4'-P-C4' energy: -27.907
flat angles P-C4'-P energy: -22.370
tors. eta vs tors. theta energy: -48.674
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -566.584284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.584284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.865870 (E_RNA)
where:
Base-Base interactions energy: -428.135
where: short stacking energy: -161.454
Base-Backbone interact. energy: -0.001
local terms energy: -138.729907
where:
bonds (distance) C4'-P energy: -18.480
bonds (distance) P-C4' energy: -28.901
flat angles C4'-P-C4' energy: -25.916
flat angles P-C4'-P energy: -17.109
tors. eta vs tors. theta energy: -48.325
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -564.156876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.156876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.529395 (E_RNA)
where:
Base-Base interactions energy: -434.687
where: short stacking energy: -163.157
Base-Backbone interact. energy: -0.169
local terms energy: -129.673511
where:
bonds (distance) C4'-P energy: -19.637
bonds (distance) P-C4' energy: -20.272
flat angles C4'-P-C4' energy: -25.460
flat angles P-C4'-P energy: -17.883
tors. eta vs tors. theta energy: -46.422
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: 9, replica: 7
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -514.763905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.763905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.663451 (E_RNA)
where:
Base-Base interactions energy: -382.421
where: short stacking energy: -141.251
Base-Backbone interact. energy: -0.172
local terms energy: -134.766508
where:
bonds (distance) C4'-P energy: -30.316
bonds (distance) P-C4' energy: -17.678
flat angles C4'-P-C4' energy: -28.547
flat angles P-C4'-P energy: -17.432
tors. eta vs tors. theta energy: -40.793
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -506.114930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.114930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.229929 (E_RNA)
where:
Base-Base interactions energy: -379.066
where: short stacking energy: -138.418
Base-Backbone interact. energy: 3.767
local terms energy: -130.930374
where:
bonds (distance) C4'-P energy: -18.473
bonds (distance) P-C4' energy: -24.695
flat angles C4'-P-C4' energy: -30.410
flat angles P-C4'-P energy: -19.254
tors. eta vs tors. theta energy: -38.099
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -612.697178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.697178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.836561 (E_RNA)
where:
Base-Base interactions energy: -449.221
where: short stacking energy: -168.908
Base-Backbone interact. energy: -0.000
local terms energy: -163.615084
where:
bonds (distance) C4'-P energy: -24.282
bonds (distance) P-C4' energy: -30.937
flat angles C4'-P-C4' energy: -35.362
flat angles P-C4'-P energy: -23.856
tors. eta vs tors. theta energy: -49.177
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -606.574320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.574320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.650144 (E_RNA)
where:
Base-Base interactions energy: -441.574
where: short stacking energy: -172.800
Base-Backbone interact. energy: -0.001
local terms energy: -165.075381
where:
bonds (distance) C4'-P energy: -28.670
bonds (distance) P-C4' energy: -31.201
flat angles C4'-P-C4' energy: -33.416
flat angles P-C4'-P energy: -20.645
tors. eta vs tors. theta energy: -51.142
Dist. restrs. and SS energy: 0.076 (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: 5
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -604.717030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.717030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.036189 (E_RNA)
where:
Base-Base interactions energy: -444.737
where: short stacking energy: -170.049
Base-Backbone interact. energy: -0.001
local terms energy: -161.723267
where:
bonds (distance) C4'-P energy: -30.159
bonds (distance) P-C4' energy: -24.793
flat angles C4'-P-C4' energy: -32.609
flat angles P-C4'-P energy: -25.653
tors. eta vs tors. theta energy: -48.509
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -598.438507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.438507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.679757 (E_RNA)
where:
Base-Base interactions energy: -438.497
where: short stacking energy: -165.530
Base-Backbone interact. energy: -0.001
local terms energy: -160.181839
where:
bonds (distance) C4'-P energy: -28.322
bonds (distance) P-C4' energy: -27.673
flat angles C4'-P-C4' energy: -30.760
flat angles P-C4'-P energy: -22.731
tors. eta vs tors. theta energy: -50.697
Dist. restrs. and SS energy: 0.241 (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: 8
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -578.520104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.520104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.620560 (E_RNA)
where:
Base-Base interactions energy: -423.363
where: short stacking energy: -157.607
Base-Backbone interact. energy: -0.701
local terms energy: -154.555887
where:
bonds (distance) C4'-P energy: -24.019
bonds (distance) P-C4' energy: -29.031
flat angles C4'-P-C4' energy: -28.870
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -48.202
Dist. restrs. and SS energy: 0.100 (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: 1
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -580.666505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.666505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.389049 (E_RNA)
where:
Base-Base interactions energy: -435.682
where: short stacking energy: -168.550
Base-Backbone interact. energy: -0.001
local terms energy: -145.706178
where:
bonds (distance) C4'-P energy: -26.750
bonds (distance) P-C4' energy: -26.140
flat angles C4'-P-C4' energy: -26.131
flat angles P-C4'-P energy: -16.804
tors. eta vs tors. theta energy: -49.881
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -576.270642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.270642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.558504 (E_RNA)
where:
Base-Base interactions energy: -424.346
where: short stacking energy: -159.839
Base-Backbone interact. energy: -0.001
local terms energy: -152.211510
where:
bonds (distance) C4'-P energy: -22.459
bonds (distance) P-C4' energy: -27.857
flat angles C4'-P-C4' energy: -33.146
flat angles P-C4'-P energy: -22.386
tors. eta vs tors. theta energy: -46.364
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -561.071680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.071680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.343381 (E_RNA)
where:
Base-Base interactions energy: -417.222
where: short stacking energy: -157.256
Base-Backbone interact. energy: -0.003
local terms energy: -144.118688
where:
bonds (distance) C4'-P energy: -18.298
bonds (distance) P-C4' energy: -20.739
flat angles C4'-P-C4' energy: -32.537
flat angles P-C4'-P energy: -26.041
tors. eta vs tors. theta energy: -46.504
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -483.607435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.607435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.803775 (E_RNA)
where:
Base-Base interactions energy: -352.593
where: short stacking energy: -123.845
Base-Backbone interact. energy: 1.533
local terms energy: -133.743495
where:
bonds (distance) C4'-P energy: -22.522
bonds (distance) P-C4' energy: -24.850
flat angles C4'-P-C4' energy: -24.990
flat angles P-C4'-P energy: -22.869
tors. eta vs tors. theta energy: -38.512
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: 10, replica: 7
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -491.872804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.872804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.624388 (E_RNA)
where:
Base-Base interactions energy: -376.414
where: short stacking energy: -141.346
Base-Backbone interact. energy: -0.267
local terms energy: -123.615311
where:
bonds (distance) C4'-P energy: -19.565
bonds (distance) P-C4' energy: -24.754
flat angles C4'-P-C4' energy: -27.815
flat angles P-C4'-P energy: -13.387
tors. eta vs tors. theta energy: -38.094
Dist. restrs. and SS energy: 3.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.672 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -611.861795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.861795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.010669 (E_RNA)
where:
Base-Base interactions energy: -447.531
where: short stacking energy: -177.308
Base-Backbone interact. energy: -0.001
local terms energy: -164.481903
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -27.110
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -28.312
tors. eta vs tors. theta energy: -50.927
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -610.723940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.723940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.965227 (E_RNA)
where:
Base-Base interactions energy: -451.711
where: short stacking energy: -173.369
Base-Backbone interact. energy: -0.001
local terms energy: -159.253162
where:
bonds (distance) C4'-P energy: -26.590
bonds (distance) P-C4' energy: -26.561
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -21.699
tors. eta vs tors. theta energy: -50.056
Dist. restrs. and SS energy: 0.241 (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: 2
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -599.061870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.061870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.354819 (E_RNA)
where:
Base-Base interactions energy: -443.043
where: short stacking energy: -171.954
Base-Backbone interact. energy: -0.123
local terms energy: -156.675832
where:
bonds (distance) C4'-P energy: -25.552
bonds (distance) P-C4' energy: -25.828
flat angles C4'-P-C4' energy: -33.683
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -50.026
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -595.011337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.011337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.232461 (E_RNA)
where:
Base-Base interactions energy: -438.993
where: short stacking energy: -169.002
Base-Backbone interact. energy: -0.216
local terms energy: -156.023124
where:
bonds (distance) C4'-P energy: -26.634
bonds (distance) P-C4' energy: -26.489
flat angles C4'-P-C4' energy: -27.496
flat angles P-C4'-P energy: -24.390
tors. eta vs tors. theta energy: -51.014
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: 5, replica: 6
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -580.163441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.163441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.624830 (E_RNA)
where:
Base-Base interactions energy: -428.727
where: short stacking energy: -163.399
Base-Backbone interact. energy: -0.009
local terms energy: -151.888893
where:
bonds (distance) C4'-P energy: -27.613
bonds (distance) P-C4' energy: -28.507
flat angles C4'-P-C4' energy: -29.757
flat angles P-C4'-P energy: -15.663
tors. eta vs tors. theta energy: -50.349
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: 6, replica: 1
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -584.426405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.426405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.549774 (E_RNA)
where:
Base-Base interactions energy: -432.081
where: short stacking energy: -169.975
Base-Backbone interact. energy: -0.001
local terms energy: -152.467762
where:
bonds (distance) C4'-P energy: -20.450
bonds (distance) P-C4' energy: -26.351
flat angles C4'-P-C4' energy: -31.701
flat angles P-C4'-P energy: -24.558
tors. eta vs tors. theta energy: -49.409
Dist. restrs. and SS energy: 0.123 (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: 3
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -580.496600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.496600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.814315 (E_RNA)
where:
Base-Base interactions energy: -426.492
where: short stacking energy: -162.882
Base-Backbone interact. energy: -0.239
local terms energy: -154.083387
where:
bonds (distance) C4'-P energy: -23.360
bonds (distance) P-C4' energy: -29.856
flat angles C4'-P-C4' energy: -29.737
flat angles P-C4'-P energy: -22.704
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -559.790039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.790039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.178062 (E_RNA)
where:
Base-Base interactions energy: -407.761
where: short stacking energy: -156.357
Base-Backbone interact. energy: 0.381
local terms energy: -152.798750
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -25.205
flat angles C4'-P-C4' energy: -31.366
flat angles P-C4'-P energy: -24.002
tors. eta vs tors. theta energy: -46.753
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -485.404432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.404432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.358292 (E_RNA)
where:
Base-Base interactions energy: -366.769
where: short stacking energy: -138.157
Base-Backbone interact. energy: 2.038
local terms energy: -122.627872
where:
bonds (distance) C4'-P energy: -25.223
bonds (distance) P-C4' energy: -19.810
flat angles C4'-P-C4' energy: -28.530
flat angles P-C4'-P energy: -15.404
tors. eta vs tors. theta energy: -33.662
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: 10, replica: 7
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -496.191458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.191458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.614901 (E_RNA)
where:
Base-Base interactions energy: -383.444
where: short stacking energy: -145.613
Base-Backbone interact. energy: 0.644
local terms energy: -117.962340
where:
bonds (distance) C4'-P energy: -23.669
bonds (distance) P-C4' energy: -16.909
flat angles C4'-P-C4' energy: -22.170
flat angles P-C4'-P energy: -18.805
tors. eta vs tors. theta energy: -36.408
Dist. restrs. and SS energy: 4.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -604.531725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.531725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.662776 (E_RNA)
where:
Base-Base interactions energy: -444.818
where: short stacking energy: -170.991
Base-Backbone interact. energy: -0.157
local terms energy: -159.688038
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -22.970
flat angles C4'-P-C4' energy: -36.061
flat angles P-C4'-P energy: -24.518
tors. eta vs tors. theta energy: -49.850
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -602.109505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.109505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.588543 (E_RNA)
where:
Base-Base interactions energy: -437.428
where: short stacking energy: -173.130
Base-Backbone interact. energy: -0.010
local terms energy: -165.150160
where:
bonds (distance) C4'-P energy: -28.522
bonds (distance) P-C4' energy: -30.445
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -23.378
tors. eta vs tors. theta energy: -51.600
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -601.472355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.472355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.817148 (E_RNA)
where:
Base-Base interactions energy: -442.892
where: short stacking energy: -171.318
Base-Backbone interact. energy: -0.003
local terms energy: -158.921745
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -28.365
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -50.783
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -589.412166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.412166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.761517 (E_RNA)
where:
Base-Base interactions energy: -441.644
where: short stacking energy: -170.045
Base-Backbone interact. energy: -0.001
local terms energy: -148.402678
where:
bonds (distance) C4'-P energy: -24.981
bonds (distance) P-C4' energy: -22.673
flat angles C4'-P-C4' energy: -31.593
flat angles P-C4'-P energy: -17.281
tors. eta vs tors. theta energy: -51.875
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -587.027485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.027485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.398545 (E_RNA)
where:
Base-Base interactions energy: -434.570
where: short stacking energy: -165.615
Base-Backbone interact. energy: -0.003
local terms energy: -152.826433
where:
bonds (distance) C4'-P energy: -24.982
bonds (distance) P-C4' energy: -26.098
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -23.150
tors. eta vs tors. theta energy: -46.376
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -580.555178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.555178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.682447 (E_RNA)
where:
Base-Base interactions energy: -427.479
where: short stacking energy: -161.216
Base-Backbone interact. energy: 1.495
local terms energy: -154.698440
where:
bonds (distance) C4'-P energy: -25.430
bonds (distance) P-C4' energy: -26.906
flat angles C4'-P-C4' energy: -29.806
flat angles P-C4'-P energy: -24.410
tors. eta vs tors. theta energy: -48.146
Dist. restrs. and SS energy: 0.127 (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: 9
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -571.670869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.670869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.040710 (E_RNA)
where:
Base-Base interactions energy: -420.094
where: short stacking energy: -158.146
Base-Backbone interact. energy: -0.286
local terms energy: -151.660756
where:
bonds (distance) C4'-P energy: -27.591
bonds (distance) P-C4' energy: -25.317
flat angles C4'-P-C4' energy: -29.476
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -49.073
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: 8, replica: 3
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -565.786884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.786884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.218499 (E_RNA)
where:
Base-Base interactions energy: -417.071
where: short stacking energy: -158.816
Base-Backbone interact. energy: -0.132
local terms energy: -149.388883
where:
bonds (distance) C4'-P energy: -19.937
bonds (distance) P-C4' energy: -27.247
flat angles C4'-P-C4' energy: -32.416
flat angles P-C4'-P energy: -21.529
tors. eta vs tors. theta energy: -48.260
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -520.442109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.442109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.663243 (E_RNA)
where:
Base-Base interactions energy: -381.636
where: short stacking energy: -144.647
Base-Backbone interact. energy: 1.897
local terms energy: -143.923948
where:
bonds (distance) C4'-P energy: -28.553
bonds (distance) P-C4' energy: -23.572
flat angles C4'-P-C4' energy: -28.716
flat angles P-C4'-P energy: -19.728
tors. eta vs tors. theta energy: -43.354
Dist. restrs. and SS energy: 3.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -483.957747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.957747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.725824 (E_RNA)
where:
Base-Base interactions energy: -361.564
where: short stacking energy: -137.018
Base-Backbone interact. energy: 0.184
local terms energy: -126.345781
where:
bonds (distance) C4'-P energy: -23.440
bonds (distance) P-C4' energy: -23.795
flat angles C4'-P-C4' energy: -26.234
flat angles P-C4'-P energy: -16.650
tors. eta vs tors. theta energy: -36.227
Dist. restrs. and SS energy: 3.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -611.457749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.457749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.949666 (E_RNA)
where:
Base-Base interactions energy: -443.886
where: short stacking energy: -173.768
Base-Backbone interact. energy: 0.633
local terms energy: -168.696767
where:
bonds (distance) C4'-P energy: -31.297
bonds (distance) P-C4' energy: -24.419
flat angles C4'-P-C4' energy: -35.814
flat angles P-C4'-P energy: -26.161
tors. eta vs tors. theta energy: -51.005
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: 10
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -608.885252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.885252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.291713 (E_RNA)
where:
Base-Base interactions energy: -443.244
where: short stacking energy: -169.570
Base-Backbone interact. energy: -0.004
local terms energy: -166.043839
where:
bonds (distance) C4'-P energy: -29.831
bonds (distance) P-C4' energy: -25.555
flat angles C4'-P-C4' energy: -34.843
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -51.990
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: 8
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -594.365544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.365544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.817509 (E_RNA)
where:
Base-Base interactions energy: -430.842
where: short stacking energy: -164.841
Base-Backbone interact. energy: -0.004
local terms energy: -163.971462
where:
bonds (distance) C4'-P energy: -28.210
bonds (distance) P-C4' energy: -28.300
flat angles C4'-P-C4' energy: -32.449
flat angles P-C4'-P energy: -23.723
tors. eta vs tors. theta energy: -51.290
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: 4, replica: 1
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -592.511005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.511005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.088816 (E_RNA)
where:
Base-Base interactions energy: -435.238
where: short stacking energy: -168.035
Base-Backbone interact. energy: -0.279
local terms energy: -157.571822
where:
bonds (distance) C4'-P energy: -29.510
bonds (distance) P-C4' energy: -29.001
flat angles C4'-P-C4' energy: -30.614
flat angles P-C4'-P energy: -20.686
tors. eta vs tors. theta energy: -47.761
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: 5, replica: 2
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -583.519754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.519754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.755199 (E_RNA)
where:
Base-Base interactions energy: -443.287
where: short stacking energy: -169.254
Base-Backbone interact. energy: -0.004
local terms energy: -140.463945
where:
bonds (distance) C4'-P energy: -17.256
bonds (distance) P-C4' energy: -25.017
flat angles C4'-P-C4' energy: -29.699
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -47.647
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -579.150499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.150499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.355105 (E_RNA)
where:
Base-Base interactions energy: -441.763
where: short stacking energy: -166.444
Base-Backbone interact. energy: -0.002
local terms energy: -137.589839
where:
bonds (distance) C4'-P energy: -18.729
bonds (distance) P-C4' energy: -18.125
flat angles C4'-P-C4' energy: -29.290
flat angles P-C4'-P energy: -22.447
tors. eta vs tors. theta energy: -49.000
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -576.735113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.735113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.977107 (E_RNA)
where:
Base-Base interactions energy: -420.270
where: short stacking energy: -162.205
Base-Backbone interact. energy: -0.571
local terms energy: -156.136856
where:
bonds (distance) C4'-P energy: -28.674
bonds (distance) P-C4' energy: -29.137
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -17.487
tors. eta vs tors. theta energy: -48.838
Dist. restrs. and SS energy: 0.242 (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: 3
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -562.144880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.144880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.960328 (E_RNA)
where:
Base-Base interactions energy: -412.697
where: short stacking energy: -157.972
Base-Backbone interact. energy: -0.000
local terms energy: -150.263004
where:
bonds (distance) C4'-P energy: -24.777
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -32.335
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -48.512
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -503.709962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.709962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.276975 (E_RNA)
where:
Base-Base interactions energy: -390.356
where: short stacking energy: -147.766
Base-Backbone interact. energy: -1.021
local terms energy: -114.084758
where:
bonds (distance) C4'-P energy: -12.995
bonds (distance) P-C4' energy: -18.727
flat angles C4'-P-C4' energy: -28.560
flat angles P-C4'-P energy: -15.398
tors. eta vs tors. theta energy: -38.404
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -470.021420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.021420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.609414 (E_RNA)
where:
Base-Base interactions energy: -349.103
where: short stacking energy: -127.256
Base-Backbone interact. energy: 0.249
local terms energy: -123.755426
where:
bonds (distance) C4'-P energy: -24.487
bonds (distance) P-C4' energy: -21.695
flat angles C4'-P-C4' energy: -27.781
flat angles P-C4'-P energy: -14.916
tors. eta vs tors. theta energy: -34.877
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: 1, replica: 10
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -618.291542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.291542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.347535 (E_RNA)
where:
Base-Base interactions energy: -448.454
where: short stacking energy: -166.907
Base-Backbone interact. energy: -0.015
local terms energy: -169.878495
where:
bonds (distance) C4'-P energy: -27.855
bonds (distance) P-C4' energy: -34.816
flat angles C4'-P-C4' energy: -31.522
flat angles P-C4'-P energy: -26.449
tors. eta vs tors. theta energy: -49.237
Dist. restrs. and SS energy: 0.056 (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: 5
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -612.462426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.462426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.888867 (E_RNA)
where:
Base-Base interactions energy: -445.651
where: short stacking energy: -174.887
Base-Backbone interact. energy: -0.004
local terms energy: -167.786588
where:
bonds (distance) C4'-P energy: -29.099
bonds (distance) P-C4' energy: -34.725
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -22.698
tors. eta vs tors. theta energy: -49.507
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -595.498392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.498392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.898527 (E_RNA)
where:
Base-Base interactions energy: -431.711
where: short stacking energy: -167.286
Base-Backbone interact. energy: -0.001
local terms energy: -164.186728
where:
bonds (distance) C4'-P energy: -24.604
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -35.318
flat angles P-C4'-P energy: -25.794
tors. eta vs tors. theta energy: -48.903
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: 8
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -591.337874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.337874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.819979 (E_RNA)
where:
Base-Base interactions energy: -443.147
where: short stacking energy: -165.762
Base-Backbone interact. energy: -0.007
local terms energy: -148.665694
where:
bonds (distance) C4'-P energy: -22.302
bonds (distance) P-C4' energy: -25.984
flat angles C4'-P-C4' energy: -28.037
flat angles P-C4'-P energy: -23.609
tors. eta vs tors. theta energy: -48.734
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -586.973182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.973182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.231897 (E_RNA)
where:
Base-Base interactions energy: -430.387
where: short stacking energy: -161.950
Base-Backbone interact. energy: -0.004
local terms energy: -156.840983
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -31.559
flat angles C4'-P-C4' energy: -27.740
flat angles P-C4'-P energy: -20.927
tors. eta vs tors. theta energy: -50.699
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -571.231280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.231280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.684130 (E_RNA)
where:
Base-Base interactions energy: -428.827
where: short stacking energy: -165.568
Base-Backbone interact. energy: -0.005
local terms energy: -142.851949
where:
bonds (distance) C4'-P energy: -19.392
bonds (distance) P-C4' energy: -20.423
flat angles C4'-P-C4' energy: -27.884
flat angles P-C4'-P energy: -24.690
tors. eta vs tors. theta energy: -50.463
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -578.823456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.823456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.015109 (E_RNA)
where:
Base-Base interactions energy: -430.578
where: short stacking energy: -164.618
Base-Backbone interact. energy: -0.004
local terms energy: -148.433572
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -29.381
flat angles C4'-P-C4' energy: -29.453
flat angles P-C4'-P energy: -17.055
tors. eta vs tors. theta energy: -50.255
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -569.237153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.237153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.420760 (E_RNA)
where:
Base-Base interactions energy: -418.563
where: short stacking energy: -157.272
Base-Backbone interact. energy: -0.042
local terms energy: -150.815231
where:
bonds (distance) C4'-P energy: -27.438
bonds (distance) P-C4' energy: -25.797
flat angles C4'-P-C4' energy: -28.044
flat angles P-C4'-P energy: -21.538
tors. eta vs tors. theta energy: -47.999
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -488.914881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.914881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.113728 (E_RNA)
where:
Base-Base interactions energy: -368.458
where: short stacking energy: -135.976
Base-Backbone interact. energy: -0.640
local terms energy: -121.016033
where:
bonds (distance) C4'-P energy: -25.428
bonds (distance) P-C4' energy: -23.204
flat angles C4'-P-C4' energy: -24.014
flat angles P-C4'-P energy: -12.002
tors. eta vs tors. theta energy: -36.368
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: 7
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -511.947034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.947034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.920375 (E_RNA)
where:
Base-Base interactions energy: -369.853
where: short stacking energy: -143.205
Base-Backbone interact. energy: -0.457
local terms energy: -143.610746
where:
bonds (distance) C4'-P energy: -24.893
bonds (distance) P-C4' energy: -22.190
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -24.545
tors. eta vs tors. theta energy: -41.243
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: 1, replica: 10
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -615.151486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.151486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.216378 (E_RNA)
where:
Base-Base interactions energy: -442.940
where: short stacking energy: -166.597
Base-Backbone interact. energy: -0.122
local terms energy: -172.460040
where:
bonds (distance) C4'-P energy: -28.594
bonds (distance) P-C4' energy: -31.380
flat angles C4'-P-C4' energy: -33.560
flat angles P-C4'-P energy: -27.684
tors. eta vs tors. theta energy: -51.242
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -600.613832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.613832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.827498 (E_RNA)
where:
Base-Base interactions energy: -446.751
where: short stacking energy: -168.949
Base-Backbone interact. energy: 0.982
local terms energy: -155.058539
where:
bonds (distance) C4'-P energy: -24.199
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -21.943
tors. eta vs tors. theta energy: -50.189
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -601.388385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.388385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.477350 (E_RNA)
where:
Base-Base interactions energy: -442.825
where: short stacking energy: -170.036
Base-Backbone interact. energy: -0.041
local terms energy: -158.610514
where:
bonds (distance) C4'-P energy: -26.147
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -30.892
flat angles P-C4'-P energy: -26.691
tors. eta vs tors. theta energy: -47.704
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -592.344195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.344195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.556431 (E_RNA)
where:
Base-Base interactions energy: -438.946
where: short stacking energy: -166.526
Base-Backbone interact. energy: -0.002
local terms energy: -153.609118
where:
bonds (distance) C4'-P energy: -26.813
bonds (distance) P-C4' energy: -21.281
flat angles C4'-P-C4' energy: -32.076
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -51.748
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -588.568897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.568897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.693865 (E_RNA)
where:
Base-Base interactions energy: -438.201
where: short stacking energy: -159.673
Base-Backbone interact. energy: -0.239
local terms energy: -150.253727
where:
bonds (distance) C4'-P energy: -20.518
bonds (distance) P-C4' energy: -25.311
flat angles C4'-P-C4' energy: -31.797
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -49.435
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -569.854407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.854407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.158484 (E_RNA)
where:
Base-Base interactions energy: -424.627
where: short stacking energy: -162.942
Base-Backbone interact. energy: 1.773
local terms energy: -147.304532
where:
bonds (distance) C4'-P energy: -21.609
bonds (distance) P-C4' energy: -24.005
flat angles C4'-P-C4' energy: -31.679
flat angles P-C4'-P energy: -20.055
tors. eta vs tors. theta energy: -49.956
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -573.152477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.152477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.814057 (E_RNA)
where:
Base-Base interactions energy: -423.856
where: short stacking energy: -165.232
Base-Backbone interact. energy: -0.047
local terms energy: -149.910958
where:
bonds (distance) C4'-P energy: -26.772
bonds (distance) P-C4' energy: -26.972
flat angles C4'-P-C4' energy: -30.176
flat angles P-C4'-P energy: -17.200
tors. eta vs tors. theta energy: -48.790
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: 8, replica: 6
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -570.832132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.832132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.309334 (E_RNA)
where:
Base-Base interactions energy: -423.552
where: short stacking energy: -162.386
Base-Backbone interact. energy: -0.001
local terms energy: -147.755862
where:
bonds (distance) C4'-P energy: -24.142
bonds (distance) P-C4' energy: -28.798
flat angles C4'-P-C4' energy: -25.127
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -48.742
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: 9, replica: 4
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -513.170297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.170297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.580241 (E_RNA)
where:
Base-Base interactions energy: -390.445
where: short stacking energy: -141.224
Base-Backbone interact. energy: -0.279
local terms energy: -123.856389
where:
bonds (distance) C4'-P energy: -19.121
bonds (distance) P-C4' energy: -20.410
flat angles C4'-P-C4' energy: -31.338
flat angles P-C4'-P energy: -16.279
tors. eta vs tors. theta energy: -36.709
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -538.433889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.433889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.631690 (E_RNA)
where:
Base-Base interactions energy: -409.708
where: short stacking energy: -151.171
Base-Backbone interact. energy: 6.944
local terms energy: -137.085776
where:
bonds (distance) C4'-P energy: -26.362
bonds (distance) P-C4' energy: -27.594
flat angles C4'-P-C4' energy: -25.882
flat angles P-C4'-P energy: -17.559
tors. eta vs tors. theta energy: -39.690
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -613.022061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.022061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.261677 (E_RNA)
where:
Base-Base interactions energy: -450.528
where: short stacking energy: -172.376
Base-Backbone interact. energy: -0.428
local terms energy: -162.305449
where:
bonds (distance) C4'-P energy: -26.922
bonds (distance) P-C4' energy: -27.882
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -52.361
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -603.583299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.583299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.999390 (E_RNA)
where:
Base-Base interactions energy: -436.621
where: short stacking energy: -165.016
Base-Backbone interact. energy: -0.002
local terms energy: -167.376269
where:
bonds (distance) C4'-P energy: -30.535
bonds (distance) P-C4' energy: -29.173
flat angles C4'-P-C4' energy: -31.077
flat angles P-C4'-P energy: -26.845
tors. eta vs tors. theta energy: -49.747
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -600.281593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.281593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.465683 (E_RNA)
where:
Base-Base interactions energy: -439.688
where: short stacking energy: -165.938
Base-Backbone interact. energy: -0.001
local terms energy: -160.777360
where:
bonds (distance) C4'-P energy: -22.396
bonds (distance) P-C4' energy: -28.753
flat angles C4'-P-C4' energy: -34.341
flat angles P-C4'-P energy: -25.797
tors. eta vs tors. theta energy: -49.489
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -589.682272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.682272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.162913 (E_RNA)
where:
Base-Base interactions energy: -437.849
where: short stacking energy: -166.350
Base-Backbone interact. energy: -0.001
local terms energy: -152.312984
where:
bonds (distance) C4'-P energy: -19.276
bonds (distance) P-C4' energy: -27.292
flat angles C4'-P-C4' energy: -30.009
flat angles P-C4'-P energy: -26.021
tors. eta vs tors. theta energy: -49.715
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -574.821520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.821520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.069669 (E_RNA)
where:
Base-Base interactions energy: -417.789
where: short stacking energy: -155.881
Base-Backbone interact. energy: -0.143
local terms energy: -157.137125
where:
bonds (distance) C4'-P energy: -31.467
bonds (distance) P-C4' energy: -31.291
flat angles C4'-P-C4' energy: -25.768
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -45.736
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -580.547409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.547409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.628940 (E_RNA)
where:
Base-Base interactions energy: -433.214
where: short stacking energy: -164.316
Base-Backbone interact. energy: -0.278
local terms energy: -147.136860
where:
bonds (distance) C4'-P energy: -26.045
bonds (distance) P-C4' energy: -25.683
flat angles C4'-P-C4' energy: -24.133
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -49.135
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -573.215495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.215495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.689698 (E_RNA)
where:
Base-Base interactions energy: -418.247
where: short stacking energy: -154.972
Base-Backbone interact. energy: -0.001
local terms energy: -155.441632
where:
bonds (distance) C4'-P energy: -26.785
bonds (distance) P-C4' energy: -22.846
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -50.008
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: 8, replica: 9
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -576.833584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.833584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.902055 (E_RNA)
where:
Base-Base interactions energy: -431.102
where: short stacking energy: -163.396
Base-Backbone interact. energy: -0.007
local terms energy: -145.793500
where:
bonds (distance) C4'-P energy: -23.344
bonds (distance) P-C4' energy: -20.039
flat angles C4'-P-C4' energy: -31.979
flat angles P-C4'-P energy: -20.124
tors. eta vs tors. theta energy: -50.307
Dist. restrs. and SS energy: 0.068 (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: 7
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -491.219265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.219265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.101354 (E_RNA)
where:
Base-Base interactions energy: -376.624
where: short stacking energy: -142.022
Base-Backbone interact. energy: 1.062
local terms energy: -116.538611
where:
bonds (distance) C4'-P energy: -17.583
bonds (distance) P-C4' energy: -19.504
flat angles C4'-P-C4' energy: -29.338
flat angles P-C4'-P energy: -12.277
tors. eta vs tors. theta energy: -37.837
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: 10, replica: 4
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -487.704062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.704062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.342466 (E_RNA)
where:
Base-Base interactions energy: -372.201
where: short stacking energy: -135.533
Base-Backbone interact. energy: 1.862
local terms energy: -119.003928
where:
bonds (distance) C4'-P energy: -21.968
bonds (distance) P-C4' energy: -16.445
flat angles C4'-P-C4' energy: -24.646
flat angles P-C4'-P energy: -18.044
tors. eta vs tors. theta energy: -37.900
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: 1, replica: 10
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -599.605105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.605105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.691659 (E_RNA)
where:
Base-Base interactions energy: -450.653
where: short stacking energy: -171.692
Base-Backbone interact. energy: -0.021
local terms energy: -149.017304
where:
bonds (distance) C4'-P energy: -20.249
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -14.361
tors. eta vs tors. theta energy: -51.045
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -608.848168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.848168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.059955 (E_RNA)
where:
Base-Base interactions energy: -441.441
where: short stacking energy: -169.861
Base-Backbone interact. energy: -0.002
local terms energy: -168.510951
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -33.202
flat angles C4'-P-C4' energy: -30.965
flat angles P-C4'-P energy: -27.814
tors. eta vs tors. theta energy: -50.440
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -591.006898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.006898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.232100 (E_RNA)
where:
Base-Base interactions energy: -433.588
where: short stacking energy: -165.602
Base-Backbone interact. energy: -0.003
local terms energy: -157.641560
where:
bonds (distance) C4'-P energy: -23.242
bonds (distance) P-C4' energy: -31.769
flat angles C4'-P-C4' energy: -31.257
flat angles P-C4'-P energy: -21.953
tors. eta vs tors. theta energy: -49.422
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -587.336508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.336508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.471094 (E_RNA)
where:
Base-Base interactions energy: -435.741
where: short stacking energy: -163.840
Base-Backbone interact. energy: -0.008
local terms energy: -151.722325
where:
bonds (distance) C4'-P energy: -18.616
bonds (distance) P-C4' energy: -31.330
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -17.971
tors. eta vs tors. theta energy: -49.984
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -587.925709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.925709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.297976 (E_RNA)
where:
Base-Base interactions energy: -430.534
where: short stacking energy: -165.224
Base-Backbone interact. energy: -0.005
local terms energy: -157.758371
where:
bonds (distance) C4'-P energy: -26.569
bonds (distance) P-C4' energy: -21.934
flat angles C4'-P-C4' energy: -31.311
flat angles P-C4'-P energy: -28.327
tors. eta vs tors. theta energy: -49.617
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -571.376035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.376035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.753433 (E_RNA)
where:
Base-Base interactions energy: -420.115
where: short stacking energy: -159.057
Base-Backbone interact. energy: -0.009
local terms energy: -151.629653
where:
bonds (distance) C4'-P energy: -25.886
bonds (distance) P-C4' energy: -21.263
flat angles C4'-P-C4' energy: -31.634
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -50.286
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -566.327073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.327073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.831030 (E_RNA)
where:
Base-Base interactions energy: -422.886
where: short stacking energy: -155.700
Base-Backbone interact. energy: -0.004
local terms energy: -143.940421
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -23.348
flat angles C4'-P-C4' energy: -23.264
flat angles P-C4'-P energy: -22.920
tors. eta vs tors. theta energy: -47.093
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: 8, replica: 7
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -520.705861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.705861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.278429 (E_RNA)
where:
Base-Base interactions energy: -399.825
where: short stacking energy: -147.033
Base-Backbone interact. energy: 3.062
local terms energy: -124.515042
where:
bonds (distance) C4'-P energy: -15.480
bonds (distance) P-C4' energy: -25.085
flat angles C4'-P-C4' energy: -25.148
flat angles P-C4'-P energy: -19.600
tors. eta vs tors. theta energy: -39.202
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: 9, replica: 9
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -571.376746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.376746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.779132 (E_RNA)
where:
Base-Base interactions energy: -423.189
where: short stacking energy: -160.627
Base-Backbone interact. energy: -0.490
local terms energy: -148.099902
where:
bonds (distance) C4'-P energy: -21.486
bonds (distance) P-C4' energy: -25.426
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -21.157
tors. eta vs tors. theta energy: -47.436
Dist. restrs. and SS energy: 0.402 (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: 205
Temperature: 1.350000
Total energy: -502.559048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.559048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.028010 (E_RNA)
where:
Base-Base interactions energy: -354.942
where: short stacking energy: -131.639
Base-Backbone interact. energy: -1.606
local terms energy: -148.480119
where:
bonds (distance) C4'-P energy: -26.901
bonds (distance) P-C4' energy: -31.407
flat angles C4'-P-C4' energy: -29.598
flat angles P-C4'-P energy: -21.035
tors. eta vs tors. theta energy: -39.540
Dist. restrs. and SS energy: 2.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -606.378571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.378571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.528508 (E_RNA)
where:
Base-Base interactions energy: -448.648
where: short stacking energy: -170.914
Base-Backbone interact. energy: -0.002
local terms energy: -157.878976
where:
bonds (distance) C4'-P energy: -27.410
bonds (distance) P-C4' energy: -24.983
flat angles C4'-P-C4' energy: -32.390
flat angles P-C4'-P energy: -22.920
tors. eta vs tors. theta energy: -50.175
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -600.921506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.921506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.056727 (E_RNA)
where:
Base-Base interactions energy: -437.052
where: short stacking energy: -169.518
Base-Backbone interact. energy: -0.009
local terms energy: -165.098488
where:
bonds (distance) C4'-P energy: -31.475
bonds (distance) P-C4' energy: -32.384
flat angles C4'-P-C4' energy: -27.857
flat angles P-C4'-P energy: -24.745
tors. eta vs tors. theta energy: -48.638
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -586.388813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.388813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.770224 (E_RNA)
where:
Base-Base interactions energy: -431.319
where: short stacking energy: -164.766
Base-Backbone interact. energy: -0.009
local terms energy: -155.442560
where:
bonds (distance) C4'-P energy: -31.582
bonds (distance) P-C4' energy: -28.172
flat angles C4'-P-C4' energy: -29.389
flat angles P-C4'-P energy: -18.956
tors. eta vs tors. theta energy: -47.344
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -582.423407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.423407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.689607 (E_RNA)
where:
Base-Base interactions energy: -434.003
where: short stacking energy: -158.961
Base-Backbone interact. energy: -0.124
local terms energy: -148.562788
where:
bonds (distance) C4'-P energy: -17.872
bonds (distance) P-C4' energy: -23.503
flat angles C4'-P-C4' energy: -31.025
flat angles P-C4'-P energy: -28.988
tors. eta vs tors. theta energy: -47.174
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -580.122165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.122165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.342192 (E_RNA)
where:
Base-Base interactions energy: -427.456
where: short stacking energy: -161.251
Base-Backbone interact. energy: -0.001
local terms energy: -152.884850
where:
bonds (distance) C4'-P energy: -25.321
bonds (distance) P-C4' energy: -24.880
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -22.303
tors. eta vs tors. theta energy: -47.956
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -581.907627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.907627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.125237 (E_RNA)
where:
Base-Base interactions energy: -431.512
where: short stacking energy: -166.286
Base-Backbone interact. energy: -0.019
local terms energy: -150.593961
where:
bonds (distance) C4'-P energy: -28.208
bonds (distance) P-C4' energy: -22.431
flat angles C4'-P-C4' energy: -32.366
flat angles P-C4'-P energy: -17.189
tors. eta vs tors. theta energy: -50.401
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -539.929836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.929836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.433160 (E_RNA)
where:
Base-Base interactions energy: -408.257
where: short stacking energy: -149.658
Base-Backbone interact. energy: -1.508
local terms energy: -130.667909
where:
bonds (distance) C4'-P energy: -22.281
bonds (distance) P-C4' energy: -28.239
flat angles C4'-P-C4' energy: -23.915
flat angles P-C4'-P energy: -16.811
tors. eta vs tors. theta energy: -39.423
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -561.956166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.956166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.165475 (E_RNA)
where:
Base-Base interactions energy: -409.196
where: short stacking energy: -149.458
Base-Backbone interact. energy: -0.052
local terms energy: -152.917570
where:
bonds (distance) C4'-P energy: -23.668
bonds (distance) P-C4' energy: -27.672
flat angles C4'-P-C4' energy: -28.107
flat angles P-C4'-P energy: -25.695
tors. eta vs tors. theta energy: -47.776
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -511.819193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.819193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.728403 (E_RNA)
where:
Base-Base interactions energy: -371.050
where: short stacking energy: -137.346
Base-Backbone interact. energy: -0.310
local terms energy: -143.368510
where:
bonds (distance) C4'-P energy: -27.020
bonds (distance) P-C4' energy: -25.227
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -36.936
Dist. restrs. and SS energy: 2.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -554.491357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.491357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.839184 (E_RNA)
where:
Base-Base interactions energy: -403.059
where: short stacking energy: -147.864
Base-Backbone interact. energy: 0.087
local terms energy: -151.867420
where:
bonds (distance) C4'-P energy: -27.597
bonds (distance) P-C4' energy: -22.248
flat angles C4'-P-C4' energy: -32.240
flat angles P-C4'-P energy: -18.557
tors. eta vs tors. theta energy: -51.227
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -614.522186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.522186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.795561 (E_RNA)
where:
Base-Base interactions energy: -442.601
where: short stacking energy: -168.033
Base-Backbone interact. energy: -0.219
local terms energy: -171.975254
where:
bonds (distance) C4'-P energy: -29.796
bonds (distance) P-C4' energy: -29.102
flat angles C4'-P-C4' energy: -34.770
flat angles P-C4'-P energy: -27.279
tors. eta vs tors. theta energy: -51.028
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -605.167012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.167012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.383018 (E_RNA)
where:
Base-Base interactions energy: -445.874
where: short stacking energy: -173.621
Base-Backbone interact. energy: -0.001
local terms energy: -160.898882
where:
bonds (distance) C4'-P energy: -26.202
bonds (distance) P-C4' energy: -29.421
flat angles C4'-P-C4' energy: -30.633
flat angles P-C4'-P energy: -25.417
tors. eta vs tors. theta energy: -49.225
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -588.093839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.093839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.203181 (E_RNA)
where:
Base-Base interactions energy: -431.596
where: short stacking energy: -163.877
Base-Backbone interact. energy: -0.004
local terms energy: -156.604137
where:
bonds (distance) C4'-P energy: -26.815
bonds (distance) P-C4' energy: -29.741
flat angles C4'-P-C4' energy: -28.563
flat angles P-C4'-P energy: -24.332
tors. eta vs tors. theta energy: -47.153
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -594.716951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.716951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.985663 (E_RNA)
where:
Base-Base interactions energy: -432.653
where: short stacking energy: -168.365
Base-Backbone interact. energy: -0.558
local terms energy: -161.775508
where:
bonds (distance) C4'-P energy: -26.956
bonds (distance) P-C4' energy: -27.525
flat angles C4'-P-C4' energy: -34.006
flat angles P-C4'-P energy: -24.199
tors. eta vs tors. theta energy: -49.089
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -575.449914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.449914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.287825 (E_RNA)
where:
Base-Base interactions energy: -421.839
where: short stacking energy: -162.092
Base-Backbone interact. energy: -0.230
local terms energy: -154.218375
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -31.693
flat angles C4'-P-C4' energy: -28.543
flat angles P-C4'-P energy: -16.908
tors. eta vs tors. theta energy: -48.866
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: 6, replica: 2
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -575.110233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.110233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.162813 (E_RNA)
where:
Base-Base interactions energy: -420.043
where: short stacking energy: -163.271
Base-Backbone interact. energy: -0.001
local terms energy: -155.118930
where:
bonds (distance) C4'-P energy: -23.938
bonds (distance) P-C4' energy: -29.541
flat angles C4'-P-C4' energy: -33.855
flat angles P-C4'-P energy: -19.777
tors. eta vs tors. theta energy: -48.008
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -540.540346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.540346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.990301 (E_RNA)
where:
Base-Base interactions energy: -404.251
where: short stacking energy: -147.987
Base-Backbone interact. energy: -1.051
local terms energy: -135.688189
where:
bonds (distance) C4'-P energy: -24.947
bonds (distance) P-C4' energy: -19.363
flat angles C4'-P-C4' energy: -31.526
flat angles P-C4'-P energy: -21.677
tors. eta vs tors. theta energy: -38.174
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: 8, replica: 8
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -573.883987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.883987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.601128 (E_RNA)
where:
Base-Base interactions energy: -428.303
where: short stacking energy: -165.578
Base-Backbone interact. energy: -0.001
local terms energy: -146.297457
where:
bonds (distance) C4'-P energy: -23.780
bonds (distance) P-C4' energy: -24.427
flat angles C4'-P-C4' energy: -30.300
flat angles P-C4'-P energy: -19.017
tors. eta vs tors. theta energy: -48.773
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -515.162803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.162803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.575159 (E_RNA)
where:
Base-Base interactions energy: -388.443
where: short stacking energy: -137.311
Base-Backbone interact. energy: 2.786
local terms energy: -129.917739
where:
bonds (distance) C4'-P energy: -12.348
bonds (distance) P-C4' energy: -26.553
flat angles C4'-P-C4' energy: -32.619
flat angles P-C4'-P energy: -19.195
tors. eta vs tors. theta energy: -39.203
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -547.792134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.792134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.103639 (E_RNA)
where:
Base-Base interactions energy: -419.539
where: short stacking energy: -155.417
Base-Backbone interact. energy: -0.005
local terms energy: -128.560073
where:
bonds (distance) C4'-P energy: -14.019
bonds (distance) P-C4' energy: -22.408
flat angles C4'-P-C4' energy: -28.144
flat angles P-C4'-P energy: -17.873
tors. eta vs tors. theta energy: -46.116
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -610.647455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.647455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.839611 (E_RNA)
where:
Base-Base interactions energy: -449.084
where: short stacking energy: -171.613
Base-Backbone interact. energy: -0.000
local terms energy: -161.754737
where:
bonds (distance) C4'-P energy: -27.203
bonds (distance) P-C4' energy: -28.631
flat angles C4'-P-C4' energy: -34.840
flat angles P-C4'-P energy: -21.481
tors. eta vs tors. theta energy: -49.600
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -599.612301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.612301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.815725 (E_RNA)
where:
Base-Base interactions energy: -442.682
where: short stacking energy: -166.603
Base-Backbone interact. energy: -0.004
local terms energy: -157.130144
where:
bonds (distance) C4'-P energy: -21.327
bonds (distance) P-C4' energy: -28.897
flat angles C4'-P-C4' energy: -33.043
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -50.280
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -592.522364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.522364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.914153 (E_RNA)
where:
Base-Base interactions energy: -435.601
where: short stacking energy: -167.188
Base-Backbone interact. energy: -0.172
local terms energy: -158.101162
where:
bonds (distance) C4'-P energy: -22.679
bonds (distance) P-C4' energy: -31.674
flat angles C4'-P-C4' energy: -32.282
flat angles P-C4'-P energy: -21.893
tors. eta vs tors. theta energy: -49.574
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -586.338373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.338373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.596836 (E_RNA)
where:
Base-Base interactions energy: -431.498
where: short stacking energy: -160.503
Base-Backbone interact. energy: -0.005
local terms energy: -155.093946
where:
bonds (distance) C4'-P energy: -22.063
bonds (distance) P-C4' energy: -25.550
flat angles C4'-P-C4' energy: -34.424
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -51.512
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -585.619791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.619791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.772936 (E_RNA)
where:
Base-Base interactions energy: -434.626
where: short stacking energy: -166.089
Base-Backbone interact. energy: -0.336
local terms energy: -150.810486
where:
bonds (distance) C4'-P energy: -24.217
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -27.081
flat angles P-C4'-P energy: -24.844
tors. eta vs tors. theta energy: -49.245
Dist. restrs. and SS energy: 0.153 (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: 1
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -562.446060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.446060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.149202 (E_RNA)
where:
Base-Base interactions energy: -411.131
where: short stacking energy: -158.564
Base-Backbone interact. energy: -0.001
local terms energy: -152.017538
where:
bonds (distance) C4'-P energy: -15.538
bonds (distance) P-C4' energy: -28.244
flat angles C4'-P-C4' energy: -35.626
flat angles P-C4'-P energy: -24.900
tors. eta vs tors. theta energy: -47.709
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: 7, replica: 8
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -582.099053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.099053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.324924 (E_RNA)
where:
Base-Base interactions energy: -437.024
where: short stacking energy: -169.049
Base-Backbone interact. energy: -0.252
local terms energy: -145.048940
where:
bonds (distance) C4'-P energy: -13.839
bonds (distance) P-C4' energy: -24.721
flat angles C4'-P-C4' energy: -31.698
flat angles P-C4'-P energy: -23.834
tors. eta vs tors. theta energy: -50.957
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -521.255568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.255568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.143583 (E_RNA)
where:
Base-Base interactions energy: -388.255
where: short stacking energy: -145.478
Base-Backbone interact. energy: 3.001
local terms energy: -136.889481
where:
bonds (distance) C4'-P energy: -24.304
bonds (distance) P-C4' energy: -23.198
flat angles C4'-P-C4' energy: -27.481
flat angles P-C4'-P energy: -21.882
tors. eta vs tors. theta energy: -40.024
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -550.511676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.511676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.968893 (E_RNA)
where:
Base-Base interactions energy: -409.319
where: short stacking energy: -151.133
Base-Backbone interact. energy: 0.190
local terms energy: -141.840039
where:
bonds (distance) C4'-P energy: -29.004
bonds (distance) P-C4' energy: -19.662
flat angles C4'-P-C4' energy: -26.594
flat angles P-C4'-P energy: -19.171
tors. eta vs tors. theta energy: -47.409
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: 10, replica: 4
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -501.891478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.891478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.351272 (E_RNA)
where:
Base-Base interactions energy: -380.345
where: short stacking energy: -142.801
Base-Backbone interact. energy: 0.344
local terms energy: -122.349651
where:
bonds (distance) C4'-P energy: -18.931
bonds (distance) P-C4' energy: -20.275
flat angles C4'-P-C4' energy: -24.331
flat angles P-C4'-P energy: -19.839
tors. eta vs tors. theta energy: -38.974
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: 1, replica: 5
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -603.104618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.104618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.470018 (E_RNA)
where:
Base-Base interactions energy: -431.188
where: short stacking energy: -164.415
Base-Backbone interact. energy: -0.179
local terms energy: -172.103097
where:
bonds (distance) C4'-P energy: -29.078
bonds (distance) P-C4' energy: -29.353
flat angles C4'-P-C4' energy: -35.565
flat angles P-C4'-P energy: -27.968
tors. eta vs tors. theta energy: -50.140
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: 2, replica: 3
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -598.565306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.565306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.650379 (E_RNA)
where:
Base-Base interactions energy: -442.784
where: short stacking energy: -165.345
Base-Backbone interact. energy: 1.076
local terms energy: -160.971871
where:
bonds (distance) C4'-P energy: -28.196
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -26.553
tors. eta vs tors. theta energy: -49.648
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.030 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -604.165216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.165216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.486401 (E_RNA)
where:
Base-Base interactions energy: -440.745
where: short stacking energy: -170.871
Base-Backbone interact. energy: -0.486
local terms energy: -163.254775
where:
bonds (distance) C4'-P energy: -25.776
bonds (distance) P-C4' energy: -32.245
flat angles C4'-P-C4' energy: -29.896
flat angles P-C4'-P energy: -26.402
tors. eta vs tors. theta energy: -48.935
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: 4, replica: 6
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -602.055615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.055615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.356458 (E_RNA)
where:
Base-Base interactions energy: -442.476
where: short stacking energy: -165.788
Base-Backbone interact. energy: -0.001
local terms energy: -159.879256
where:
bonds (distance) C4'-P energy: -28.432
bonds (distance) P-C4' energy: -30.835
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -21.555
tors. eta vs tors. theta energy: -48.282
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: 5, replica: 2
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -586.639965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.639965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.867987 (E_RNA)
where:
Base-Base interactions energy: -432.812
where: short stacking energy: -164.114
Base-Backbone interact. energy: -0.003
local terms energy: -154.053037
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -30.469
flat angles P-C4'-P energy: -23.295
tors. eta vs tors. theta energy: -47.388
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -585.640858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.640858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.845901 (E_RNA)
where:
Base-Base interactions energy: -427.592
where: short stacking energy: -165.878
Base-Backbone interact. energy: -0.162
local terms energy: -158.091279
where:
bonds (distance) C4'-P energy: -25.695
bonds (distance) P-C4' energy: -32.476
flat angles C4'-P-C4' energy: -29.282
flat angles P-C4'-P energy: -22.021
tors. eta vs tors. theta energy: -48.618
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -576.666316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.666316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.273628 (E_RNA)
where:
Base-Base interactions energy: -418.535
where: short stacking energy: -163.401
Base-Backbone interact. energy: -0.001
local terms energy: -158.738573
where:
bonds (distance) C4'-P energy: -26.583
bonds (distance) P-C4' energy: -28.893
flat angles C4'-P-C4' energy: -32.171
flat angles P-C4'-P energy: -24.061
tors. eta vs tors. theta energy: -47.031
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: 8, replica: 9
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -548.109527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.109527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.443211 (E_RNA)
where:
Base-Base interactions energy: -409.650
where: short stacking energy: -157.365
Base-Backbone interact. energy: -0.136
local terms energy: -138.656703
where:
bonds (distance) C4'-P energy: -19.320
bonds (distance) P-C4' energy: -30.188
flat angles C4'-P-C4' energy: -27.377
flat angles P-C4'-P energy: -15.497
tors. eta vs tors. theta energy: -46.275
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -530.962023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.962023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.370522 (E_RNA)
where:
Base-Base interactions energy: -406.803
where: short stacking energy: -153.592
Base-Backbone interact. energy: 0.806
local terms energy: -125.372601
where:
bonds (distance) C4'-P energy: -25.087
bonds (distance) P-C4' energy: -17.846
flat angles C4'-P-C4' energy: -23.619
flat angles P-C4'-P energy: -17.888
tors. eta vs tors. theta energy: -40.934
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -497.839359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.839359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.600956 (E_RNA)
where:
Base-Base interactions energy: -367.542
where: short stacking energy: -137.650
Base-Backbone interact. energy: 0.321
local terms energy: -134.379792
where:
bonds (distance) C4'-P energy: -18.420
bonds (distance) P-C4' energy: -26.971
flat angles C4'-P-C4' energy: -28.235
flat angles P-C4'-P energy: -18.871
tors. eta vs tors. theta energy: -41.883
Dist. restrs. and SS energy: 3.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -613.426068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.426068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.703221 (E_RNA)
where:
Base-Base interactions energy: -444.802
where: short stacking energy: -168.882
Base-Backbone interact. energy: -0.003
local terms energy: -168.898233
where:
bonds (distance) C4'-P energy: -31.506
bonds (distance) P-C4' energy: -28.207
flat angles C4'-P-C4' energy: -33.857
flat angles P-C4'-P energy: -23.149
tors. eta vs tors. theta energy: -52.179
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -597.406118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.406118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.645437 (E_RNA)
where:
Base-Base interactions energy: -435.985
where: short stacking energy: -167.858
Base-Backbone interact. energy: -0.003
local terms energy: -161.657136
where:
bonds (distance) C4'-P energy: -23.917
bonds (distance) P-C4' energy: -30.372
flat angles C4'-P-C4' energy: -31.680
flat angles P-C4'-P energy: -29.886
tors. eta vs tors. theta energy: -45.802
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -604.556263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.556263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.731287 (E_RNA)
where:
Base-Base interactions energy: -440.977
where: short stacking energy: -167.227
Base-Backbone interact. energy: -0.002
local terms energy: -163.752289
where:
bonds (distance) C4'-P energy: -29.898
bonds (distance) P-C4' energy: -27.003
flat angles C4'-P-C4' energy: -32.290
flat angles P-C4'-P energy: -24.922
tors. eta vs tors. theta energy: -49.639
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -604.611755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.611755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.820377 (E_RNA)
where:
Base-Base interactions energy: -444.153
where: short stacking energy: -171.238
Base-Backbone interact. energy: -0.004
local terms energy: -160.663280
where:
bonds (distance) C4'-P energy: -30.586
bonds (distance) P-C4' energy: -26.282
flat angles C4'-P-C4' energy: -30.816
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -51.260
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -584.255525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.255525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.927980 (E_RNA)
where:
Base-Base interactions energy: -424.959
where: short stacking energy: -159.176
Base-Backbone interact. energy: -0.240
local terms energy: -159.728288
where:
bonds (distance) C4'-P energy: -28.093
bonds (distance) P-C4' energy: -30.508
flat angles C4'-P-C4' energy: -32.082
flat angles P-C4'-P energy: -20.806
tors. eta vs tors. theta energy: -48.240
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: 2
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -580.242155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.242155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.718717 (E_RNA)
where:
Base-Base interactions energy: -428.617
where: short stacking energy: -167.577
Base-Backbone interact. energy: -0.000
local terms energy: -152.101295
where:
bonds (distance) C4'-P energy: -22.555
bonds (distance) P-C4' energy: -27.524
flat angles C4'-P-C4' energy: -26.909
flat angles P-C4'-P energy: -24.131
tors. eta vs tors. theta energy: -50.982
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -573.908051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.908051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.312413 (E_RNA)
where:
Base-Base interactions energy: -423.094
where: short stacking energy: -164.120
Base-Backbone interact. energy: -0.174
local terms energy: -151.043889
where:
bonds (distance) C4'-P energy: -27.641
bonds (distance) P-C4' energy: -25.965
flat angles C4'-P-C4' energy: -29.518
flat angles P-C4'-P energy: -22.196
tors. eta vs tors. theta energy: -45.723
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -558.152299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.152299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.504469 (E_RNA)
where:
Base-Base interactions energy: -430.654
where: short stacking energy: -161.970
Base-Backbone interact. energy: -0.026
local terms energy: -127.824762
where:
bonds (distance) C4'-P energy: -18.216
bonds (distance) P-C4' energy: -20.935
flat angles C4'-P-C4' energy: -24.147
flat angles P-C4'-P energy: -17.642
tors. eta vs tors. theta energy: -46.885
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -523.594014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.594014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.017163 (E_RNA)
where:
Base-Base interactions energy: -395.119
where: short stacking energy: -153.024
Base-Backbone interact. energy: -0.620
local terms energy: -128.278038
where:
bonds (distance) C4'-P energy: -15.788
bonds (distance) P-C4' energy: -25.732
flat angles C4'-P-C4' energy: -28.809
flat angles P-C4'-P energy: -17.047
tors. eta vs tors. theta energy: -40.903
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -485.765076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.765076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.945365 (E_RNA)
where:
Base-Base interactions energy: -357.452
where: short stacking energy: -129.257
Base-Backbone interact. energy: -0.542
local terms energy: -130.951040
where:
bonds (distance) C4'-P energy: -21.958
bonds (distance) P-C4' energy: -26.343
flat angles C4'-P-C4' energy: -28.645
flat angles P-C4'-P energy: -19.951
tors. eta vs tors. theta energy: -34.055
Dist. restrs. and SS energy: 3.180 (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: 5
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -610.214080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.214080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.472740 (E_RNA)
where:
Base-Base interactions energy: -452.475
where: short stacking energy: -173.054
Base-Backbone interact. energy: -0.041
local terms energy: -157.956469
where:
bonds (distance) C4'-P energy: -26.652
bonds (distance) P-C4' energy: -26.159
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -23.623
tors. eta vs tors. theta energy: -49.924
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -614.303883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.303883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.504936 (E_RNA)
where:
Base-Base interactions energy: -447.102
where: short stacking energy: -171.787
Base-Backbone interact. energy: -0.486
local terms energy: -166.917373
where:
bonds (distance) C4'-P energy: -29.368
bonds (distance) P-C4' energy: -28.399
flat angles C4'-P-C4' energy: -31.807
flat angles P-C4'-P energy: -28.105
tors. eta vs tors. theta energy: -49.238
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -596.733459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.733459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.973623 (E_RNA)
where:
Base-Base interactions energy: -432.402
where: short stacking energy: -164.068
Base-Backbone interact. energy: -0.001
local terms energy: -165.013788
where:
bonds (distance) C4'-P energy: -34.362
bonds (distance) P-C4' energy: -24.866
flat angles C4'-P-C4' energy: -34.589
flat angles P-C4'-P energy: -22.638
tors. eta vs tors. theta energy: -48.559
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -590.737611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.737611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.014521 (E_RNA)
where:
Base-Base interactions energy: -427.567
where: short stacking energy: -155.319
Base-Backbone interact. energy: -0.239
local terms energy: -163.208674
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -26.238
flat angles C4'-P-C4' energy: -34.739
flat angles P-C4'-P energy: -25.261
tors. eta vs tors. theta energy: -49.067
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -592.608660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.608660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.749097 (E_RNA)
where:
Base-Base interactions energy: -427.095
where: short stacking energy: -162.854
Base-Backbone interact. energy: -0.122
local terms energy: -165.531744
where:
bonds (distance) C4'-P energy: -27.322
bonds (distance) P-C4' energy: -28.679
flat angles C4'-P-C4' energy: -35.930
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -48.514
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -579.631369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.631369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.757547 (E_RNA)
where:
Base-Base interactions energy: -430.472
where: short stacking energy: -157.373
Base-Backbone interact. energy: -0.001
local terms energy: -149.285259
where:
bonds (distance) C4'-P energy: -16.412
bonds (distance) P-C4' energy: -29.030
flat angles C4'-P-C4' energy: -32.630
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -48.764
Dist. restrs. and SS energy: 0.126 (S_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: 211
Temperature: 1.200000
Total energy: -565.274914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.274914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.495792 (E_RNA)
where:
Base-Base interactions energy: -423.931
where: short stacking energy: -159.221
Base-Backbone interact. energy: -0.289
local terms energy: -141.275037
where:
bonds (distance) C4'-P energy: -25.756
bonds (distance) P-C4' energy: -18.699
flat angles C4'-P-C4' energy: -28.850
flat angles P-C4'-P energy: -21.086
tors. eta vs tors. theta energy: -46.884
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: 8, replica: 7
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -545.518377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.518377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.995349 (E_RNA)
where:
Base-Base interactions energy: -410.757
where: short stacking energy: -154.972
Base-Backbone interact. energy: 3.329
local terms energy: -138.567863
where:
bonds (distance) C4'-P energy: -24.492
bonds (distance) P-C4' energy: -27.082
flat angles C4'-P-C4' energy: -27.661
flat angles P-C4'-P energy: -18.064
tors. eta vs tors. theta energy: -41.268
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: 9, replica: 9
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -537.968908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.968908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.376821 (E_RNA)
where:
Base-Base interactions energy: -401.611
where: short stacking energy: -146.918
Base-Backbone interact. energy: -0.021
local terms energy: -136.744159
where:
bonds (distance) C4'-P energy: -24.710
bonds (distance) P-C4' energy: -21.743
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -16.775
tors. eta vs tors. theta energy: -44.866
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -496.167067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.167067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.546959 (E_RNA)
where:
Base-Base interactions energy: -364.513
where: short stacking energy: -137.375
Base-Backbone interact. energy: -0.094
local terms energy: -132.940445
where:
bonds (distance) C4'-P energy: -21.386
bonds (distance) P-C4' energy: -28.439
flat angles C4'-P-C4' energy: -28.198
flat angles P-C4'-P energy: -17.742
tors. eta vs tors. theta energy: -37.176
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: 1, replica: 5
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -612.527021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.527021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.677657 (E_RNA)
where:
Base-Base interactions energy: -450.667
where: short stacking energy: -171.982
Base-Backbone interact. energy: -0.476
local terms energy: -161.534109
where:
bonds (distance) C4'-P energy: -20.117
bonds (distance) P-C4' energy: -29.017
flat angles C4'-P-C4' energy: -36.027
flat angles P-C4'-P energy: -27.380
tors. eta vs tors. theta energy: -48.993
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -606.315904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.315904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.613798 (E_RNA)
where:
Base-Base interactions energy: -442.573
where: short stacking energy: -164.357
Base-Backbone interact. energy: -0.001
local terms energy: -164.040086
where:
bonds (distance) C4'-P energy: -22.315
bonds (distance) P-C4' energy: -33.458
flat angles C4'-P-C4' energy: -31.931
flat angles P-C4'-P energy: -25.447
tors. eta vs tors. theta energy: -50.890
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -589.791965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.791965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.058499 (E_RNA)
where:
Base-Base interactions energy: -435.851
where: short stacking energy: -163.801
Base-Backbone interact. energy: -0.165
local terms energy: -154.042776
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -32.089
flat angles P-C4'-P energy: -23.522
tors. eta vs tors. theta energy: -49.040
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: 8
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -596.402008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.402008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.669236 (E_RNA)
where:
Base-Base interactions energy: -439.969
where: short stacking energy: -166.151
Base-Backbone interact. energy: -0.531
local terms energy: -156.169199
where:
bonds (distance) C4'-P energy: -20.424
bonds (distance) P-C4' energy: -31.122
flat angles C4'-P-C4' energy: -32.589
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -48.972
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: 5, replica: 10
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -592.379971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.379971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.661156 (E_RNA)
where:
Base-Base interactions energy: -438.500
where: short stacking energy: -167.600
Base-Backbone interact. energy: -0.000
local terms energy: -154.161179
where:
bonds (distance) C4'-P energy: -20.302
bonds (distance) P-C4' energy: -26.258
flat angles C4'-P-C4' energy: -33.889
flat angles P-C4'-P energy: -23.173
tors. eta vs tors. theta energy: -50.540
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -566.933943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.933943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.172711 (E_RNA)
where:
Base-Base interactions energy: -425.282
where: short stacking energy: -160.170
Base-Backbone interact. energy: -0.282
local terms energy: -141.608478
where:
bonds (distance) C4'-P energy: -23.981
bonds (distance) P-C4' energy: -27.621
flat angles C4'-P-C4' energy: -22.229
flat angles P-C4'-P energy: -22.855
tors. eta vs tors. theta energy: -44.921
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -531.893855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.893855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.588420 (E_RNA)
where:
Base-Base interactions energy: -413.443
where: short stacking energy: -159.409
Base-Backbone interact. energy: 2.808
local terms energy: -121.953589
where:
bonds (distance) C4'-P energy: -24.282
bonds (distance) P-C4' energy: -14.207
flat angles C4'-P-C4' energy: -27.507
flat angles P-C4'-P energy: -14.687
tors. eta vs tors. theta energy: -41.271
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: 8, replica: 2
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -577.069733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.069733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.820785 (E_RNA)
where:
Base-Base interactions energy: -425.949
where: short stacking energy: -166.355
Base-Backbone interact. energy: -0.000
local terms energy: -151.871014
where:
bonds (distance) C4'-P energy: -24.087
bonds (distance) P-C4' energy: -19.425
flat angles C4'-P-C4' energy: -33.907
flat angles P-C4'-P energy: -24.133
tors. eta vs tors. theta energy: -50.319
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: 9, replica: 4
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -512.582149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.582149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.425378 (E_RNA)
where:
Base-Base interactions energy: -374.499
where: short stacking energy: -141.671
Base-Backbone interact. energy: 2.338
local terms energy: -142.263700
where:
bonds (distance) C4'-P energy: -23.309
bonds (distance) P-C4' energy: -23.746
flat angles C4'-P-C4' energy: -28.937
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -44.024
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: 10, replica: 9
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -531.230024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.230024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.653420 (E_RNA)
where:
Base-Base interactions energy: -403.083
where: short stacking energy: -147.181
Base-Backbone interact. energy: -0.036
local terms energy: -128.534265
where:
bonds (distance) C4'-P energy: -21.751
bonds (distance) P-C4' energy: -20.698
flat angles C4'-P-C4' energy: -24.335
flat angles P-C4'-P energy: -13.489
tors. eta vs tors. theta energy: -48.262
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: 1, replica: 5
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -611.308078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.308078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.666547 (E_RNA)
where:
Base-Base interactions energy: -441.311
where: short stacking energy: -164.739
Base-Backbone interact. energy: -0.001
local terms energy: -170.354511
where:
bonds (distance) C4'-P energy: -31.248
bonds (distance) P-C4' energy: -29.605
flat angles C4'-P-C4' energy: -33.659
flat angles P-C4'-P energy: -24.242
tors. eta vs tors. theta energy: -51.600
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -600.016842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.016842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.168165 (E_RNA)
where:
Base-Base interactions energy: -440.374
where: short stacking energy: -171.265
Base-Backbone interact. energy: -0.000
local terms energy: -159.794166
where:
bonds (distance) C4'-P energy: -23.031
bonds (distance) P-C4' energy: -30.906
flat angles C4'-P-C4' energy: -32.750
flat angles P-C4'-P energy: -25.877
tors. eta vs tors. theta energy: -47.230
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -605.534189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.534189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.622153 (E_RNA)
where:
Base-Base interactions energy: -440.895
where: short stacking energy: -170.279
Base-Backbone interact. energy: -0.003
local terms energy: -165.473923
where:
bonds (distance) C4'-P energy: -27.424
bonds (distance) P-C4' energy: -28.060
flat angles C4'-P-C4' energy: -34.754
flat angles P-C4'-P energy: -25.165
tors. eta vs tors. theta energy: -50.072
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -594.823598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.823598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.192064 (E_RNA)
where:
Base-Base interactions energy: -435.406
where: short stacking energy: -161.173
Base-Backbone interact. energy: -0.001
local terms energy: -159.785097
where:
bonds (distance) C4'-P energy: -22.463
bonds (distance) P-C4' energy: -25.524
flat angles C4'-P-C4' energy: -33.510
flat angles P-C4'-P energy: -27.278
tors. eta vs tors. theta energy: -51.011
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -589.340832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.340832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.636565 (E_RNA)
where:
Base-Base interactions energy: -439.237
where: short stacking energy: -171.277
Base-Backbone interact. energy: -0.042
local terms energy: -150.358030
where:
bonds (distance) C4'-P energy: -22.347
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -32.749
flat angles P-C4'-P energy: -18.740
tors. eta vs tors. theta energy: -49.221
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: 6, replica: 1
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -563.753385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.753385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.315051 (E_RNA)
where:
Base-Base interactions energy: -404.546
where: short stacking energy: -150.101
Base-Backbone interact. energy: -0.000
local terms energy: -159.769091
where:
bonds (distance) C4'-P energy: -25.607
bonds (distance) P-C4' energy: -30.684
flat angles C4'-P-C4' energy: -33.679
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -44.620
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: 7, replica: 7
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -526.946495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.946495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.177198 (E_RNA)
where:
Base-Base interactions energy: -415.471
where: short stacking energy: -156.031
Base-Backbone interact. energy: -0.481
local terms energy: -111.224794
where:
bonds (distance) C4'-P energy: -18.775
bonds (distance) P-C4' energy: -17.185
flat angles C4'-P-C4' energy: -26.914
flat angles P-C4'-P energy: -12.019
tors. eta vs tors. theta energy: -36.332
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -510.016221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.016221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.221845 (E_RNA)
where:
Base-Base interactions energy: -365.985
where: short stacking energy: -134.337
Base-Backbone interact. energy: -1.661
local terms energy: -143.575951
where:
bonds (distance) C4'-P energy: -28.114
bonds (distance) P-C4' energy: -23.851
flat angles C4'-P-C4' energy: -30.102
flat angles P-C4'-P energy: -22.809
tors. eta vs tors. theta energy: -38.700
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: 9, replica: 2
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -561.457964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.457964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.896208 (E_RNA)
where:
Base-Base interactions energy: -423.791
where: short stacking energy: -162.283
Base-Backbone interact. energy: 0.663
local terms energy: -138.768072
where:
bonds (distance) C4'-P energy: -14.024
bonds (distance) P-C4' energy: -28.245
flat angles C4'-P-C4' energy: -27.499
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -48.591
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -542.950911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.950911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.614601 (E_RNA)
where:
Base-Base interactions energy: -408.420
where: short stacking energy: -153.465
Base-Backbone interact. energy: -0.001
local terms energy: -135.323405
where:
bonds (distance) C4'-P energy: -19.047
bonds (distance) P-C4' energy: -26.378
flat angles C4'-P-C4' energy: -26.463
flat angles P-C4'-P energy: -12.484
tors. eta vs tors. theta energy: -50.952
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -610.280273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.280273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.458300 (E_RNA)
where:
Base-Base interactions energy: -449.923
where: short stacking energy: -173.067
Base-Backbone interact. energy: -0.001
local terms energy: -160.534501
where:
bonds (distance) C4'-P energy: -21.991
bonds (distance) P-C4' energy: -29.031
flat angles C4'-P-C4' energy: -31.405
flat angles P-C4'-P energy: -28.341
tors. eta vs tors. theta energy: -49.767
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -597.791334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.791334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.059949 (E_RNA)
where:
Base-Base interactions energy: -432.375
where: short stacking energy: -164.512
Base-Backbone interact. energy: -0.174
local terms energy: -165.510942
where:
bonds (distance) C4'-P energy: -30.503
bonds (distance) P-C4' energy: -34.162
flat angles C4'-P-C4' energy: -29.347
flat angles P-C4'-P energy: -21.558
tors. eta vs tors. theta energy: -49.941
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -593.931163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.931163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.024381 (E_RNA)
where:
Base-Base interactions energy: -438.662
where: short stacking energy: -165.240
Base-Backbone interact. energy: -0.005
local terms energy: -156.253581
where:
bonds (distance) C4'-P energy: -23.637
bonds (distance) P-C4' energy: -27.596
flat angles C4'-P-C4' energy: -32.422
flat angles P-C4'-P energy: -21.625
tors. eta vs tors. theta energy: -50.974
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -599.710902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.710902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.196811 (E_RNA)
where:
Base-Base interactions energy: -436.777
where: short stacking energy: -172.289
Base-Backbone interact. energy: -0.002
local terms energy: -163.417934
where:
bonds (distance) C4'-P energy: -26.525
bonds (distance) P-C4' energy: -29.042
flat angles C4'-P-C4' energy: -33.711
flat angles P-C4'-P energy: -25.348
tors. eta vs tors. theta energy: -48.792
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: 5, replica: 8
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -585.556285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.556285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.784444 (E_RNA)
where:
Base-Base interactions energy: -433.633
where: short stacking energy: -162.555
Base-Backbone interact. energy: -0.008
local terms energy: -152.143315
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -28.576
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -16.994
tors. eta vs tors. theta energy: -48.758
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -572.844825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.844825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.463599 (E_RNA)
where:
Base-Base interactions energy: -429.628
where: short stacking energy: -161.512
Base-Backbone interact. energy: -0.001
local terms energy: -143.833939
where:
bonds (distance) C4'-P energy: -13.470
bonds (distance) P-C4' energy: -25.435
flat angles C4'-P-C4' energy: -28.990
flat angles P-C4'-P energy: -27.361
tors. eta vs tors. theta energy: -48.577
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: 7, replica: 7
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -539.590701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.590701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.236859 (E_RNA)
where:
Base-Base interactions energy: -395.189
where: short stacking energy: -146.036
Base-Backbone interact. energy: -0.533
local terms energy: -144.515293
where:
bonds (distance) C4'-P energy: -20.588
bonds (distance) P-C4' energy: -28.503
flat angles C4'-P-C4' energy: -32.529
flat angles P-C4'-P energy: -21.341
tors. eta vs tors. theta energy: -41.555
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -517.529429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.529429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.164284 (E_RNA)
where:
Base-Base interactions energy: -379.550
where: short stacking energy: -139.682
Base-Backbone interact. energy: -1.774
local terms energy: -140.840423
where:
bonds (distance) C4'-P energy: -27.953
bonds (distance) P-C4' energy: -21.313
flat angles C4'-P-C4' energy: -29.535
flat angles P-C4'-P energy: -24.072
tors. eta vs tors. theta energy: -37.968
Dist. restrs. and SS energy: 4.635 (S_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: -536.342379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.342379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.930853 (E_RNA)
where:
Base-Base interactions energy: -417.158
where: short stacking energy: -158.417
Base-Backbone interact. energy: -0.005
local terms energy: -120.700126
where:
bonds (distance) C4'-P energy: -16.479
bonds (distance) P-C4' energy: -21.492
flat angles C4'-P-C4' energy: -24.369
flat angles P-C4'-P energy: -10.769
tors. eta vs tors. theta energy: -47.591
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -535.440695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.440695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.750397 (E_RNA)
where:
Base-Base interactions energy: -397.254
where: short stacking energy: -151.469
Base-Backbone interact. energy: -0.024
local terms energy: -138.472164
where:
bonds (distance) C4'-P energy: -20.095
bonds (distance) P-C4' energy: -25.932
flat angles C4'-P-C4' energy: -24.281
flat angles P-C4'-P energy: -18.959
tors. eta vs tors. theta energy: -49.205
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: 1, replica: 6
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -618.065637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.065637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.107678 (E_RNA)
where:
Base-Base interactions energy: -446.651
where: short stacking energy: -170.218
Base-Backbone interact. energy: -0.157
local terms energy: -171.300099
where:
bonds (distance) C4'-P energy: -29.320
bonds (distance) P-C4' energy: -33.377
flat angles C4'-P-C4' energy: -33.706
flat angles P-C4'-P energy: -23.626
tors. eta vs tors. theta energy: -51.271
Dist. restrs. and SS energy: 0.042 (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: 3
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -597.970862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.970862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.365267 (E_RNA)
where:
Base-Base interactions energy: -441.481
where: short stacking energy: -170.326
Base-Backbone interact. energy: -0.020
local terms energy: -161.282408
where:
bonds (distance) C4'-P energy: -23.432
bonds (distance) P-C4' energy: -28.445
flat angles C4'-P-C4' energy: -32.867
flat angles P-C4'-P energy: -26.652
tors. eta vs tors. theta energy: -49.885
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.418 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -577.519941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.519941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.036521 (E_RNA)
where:
Base-Base interactions energy: -422.097
where: short stacking energy: -158.479
Base-Backbone interact. energy: -0.003
local terms energy: -155.936720
where:
bonds (distance) C4'-P energy: -23.286
bonds (distance) P-C4' energy: -34.067
flat angles C4'-P-C4' energy: -25.270
flat angles P-C4'-P energy: -24.991
tors. eta vs tors. theta energy: -48.323
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -597.652710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.652710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.862384 (E_RNA)
where:
Base-Base interactions energy: -439.020
where: short stacking energy: -170.944
Base-Backbone interact. energy: -0.011
local terms energy: -158.830653
where:
bonds (distance) C4'-P energy: -22.617
bonds (distance) P-C4' energy: -26.034
flat angles C4'-P-C4' energy: -36.055
flat angles P-C4'-P energy: -24.928
tors. eta vs tors. theta energy: -49.196
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -588.509534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.509534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.581684 (E_RNA)
where:
Base-Base interactions energy: -439.879
where: short stacking energy: -170.097
Base-Backbone interact. energy: -0.184
local terms energy: -148.518518
where:
bonds (distance) C4'-P energy: -25.884
bonds (distance) P-C4' energy: -21.796
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -49.467
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -522.287753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.287753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.378277 (E_RNA)
where:
Base-Base interactions energy: -394.550
where: short stacking energy: -143.784
Base-Backbone interact. energy: -0.369
local terms energy: -128.458911
where:
bonds (distance) C4'-P energy: -17.039
bonds (distance) P-C4' energy: -22.799
flat angles C4'-P-C4' energy: -29.526
flat angles P-C4'-P energy: -21.219
tors. eta vs tors. theta energy: -37.875
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: 1
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -566.040283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.040283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.292070 (E_RNA)
where:
Base-Base interactions energy: -411.859
where: short stacking energy: -157.921
Base-Backbone interact. energy: -0.637
local terms energy: -153.795187
where:
bonds (distance) C4'-P energy: -28.947
bonds (distance) P-C4' energy: -27.561
flat angles C4'-P-C4' energy: -29.814
flat angles P-C4'-P energy: -19.877
tors. eta vs tors. theta energy: -47.596
Dist. restrs. and SS energy: 0.252 (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: 9
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -548.688496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.688496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.906701 (E_RNA)
where:
Base-Base interactions energy: -406.560
where: short stacking energy: -155.351
Base-Backbone interact. energy: -0.001
local terms energy: -143.168060
where:
bonds (distance) C4'-P energy: -22.765
bonds (distance) P-C4' energy: -25.210
flat angles C4'-P-C4' energy: -29.299
flat angles P-C4'-P energy: -20.650
tors. eta vs tors. theta energy: -45.244
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -519.542655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.542655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.131053 (E_RNA)
where:
Base-Base interactions energy: -390.538
where: short stacking energy: -140.721
Base-Backbone interact. energy: -0.894
local terms energy: -133.699091
where:
bonds (distance) C4'-P energy: -21.966
bonds (distance) P-C4' energy: -23.951
flat angles C4'-P-C4' energy: -32.676
flat angles P-C4'-P energy: -19.221
tors. eta vs tors. theta energy: -35.885
Dist. restrs. and SS energy: 5.588 (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: 2
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -555.381446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.381446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.603185 (E_RNA)
where:
Base-Base interactions energy: -414.461
where: short stacking energy: -154.746
Base-Backbone interact. energy: -0.002
local terms energy: -141.140080
where:
bonds (distance) C4'-P energy: -22.253
bonds (distance) P-C4' energy: -19.450
flat angles C4'-P-C4' energy: -27.128
flat angles P-C4'-P energy: -23.950
tors. eta vs tors. theta energy: -48.359
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -616.684001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.684001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.782477 (E_RNA)
where:
Base-Base interactions energy: -450.880
where: short stacking energy: -171.730
Base-Backbone interact. energy: -0.166
local terms energy: -165.736632
where:
bonds (distance) C4'-P energy: -27.445
bonds (distance) P-C4' energy: -28.537
flat angles C4'-P-C4' energy: -33.939
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -52.521
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -599.586277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.586277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.869376 (E_RNA)
where:
Base-Base interactions energy: -442.623
where: short stacking energy: -168.343
Base-Backbone interact. energy: -0.166
local terms energy: -160.492855
where:
bonds (distance) C4'-P energy: -27.313
bonds (distance) P-C4' energy: -28.302
flat angles C4'-P-C4' energy: -32.308
flat angles P-C4'-P energy: -22.681
tors. eta vs tors. theta energy: -49.889
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.412 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -610.057017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.057017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.235440 (E_RNA)
where:
Base-Base interactions energy: -450.563
where: short stacking energy: -173.158
Base-Backbone interact. energy: -0.000
local terms energy: -159.672309
where:
bonds (distance) C4'-P energy: -29.904
bonds (distance) P-C4' energy: -22.465
flat angles C4'-P-C4' energy: -32.014
flat angles P-C4'-P energy: -23.588
tors. eta vs tors. theta energy: -51.702
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -576.063170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.063170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.526841 (E_RNA)
where:
Base-Base interactions energy: -425.944
where: short stacking energy: -159.339
Base-Backbone interact. energy: -0.004
local terms energy: -150.579129
where:
bonds (distance) C4'-P energy: -19.836
bonds (distance) P-C4' energy: -25.264
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -25.023
tors. eta vs tors. theta energy: -49.893
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: 5, replica: 8
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -593.390482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.390482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.548438 (E_RNA)
where:
Base-Base interactions energy: -429.072
where: short stacking energy: -163.441
Base-Backbone interact. energy: -0.004
local terms energy: -164.472861
where:
bonds (distance) C4'-P energy: -30.596
bonds (distance) P-C4' energy: -28.644
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -25.616
tors. eta vs tors. theta energy: -48.834
Dist. restrs. and SS energy: 0.158 (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: 7
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -516.194499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.194499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.879094 (E_RNA)
where:
Base-Base interactions energy: -387.673
where: short stacking energy: -147.714
Base-Backbone interact. energy: -0.541
local terms energy: -130.664946
where:
bonds (distance) C4'-P energy: -19.023
bonds (distance) P-C4' energy: -25.473
flat angles C4'-P-C4' energy: -27.859
flat angles P-C4'-P energy: -21.535
tors. eta vs tors. theta energy: -36.775
Dist. restrs. and SS energy: 2.685 (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: 9
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -563.872247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.872247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.501185 (E_RNA)
where:
Base-Base interactions energy: -421.101
where: short stacking energy: -159.399
Base-Backbone interact. energy: -0.578
local terms energy: -142.822377
where:
bonds (distance) C4'-P energy: -24.211
bonds (distance) P-C4' energy: -22.533
flat angles C4'-P-C4' energy: -25.834
flat angles P-C4'-P energy: -22.860
tors. eta vs tors. theta energy: -47.384
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: 1
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -559.162058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.162058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.538533 (E_RNA)
where:
Base-Base interactions energy: -418.759
where: short stacking energy: -158.467
Base-Backbone interact. energy: -0.001
local terms energy: -140.778158
where:
bonds (distance) C4'-P energy: -24.383
bonds (distance) P-C4' energy: -25.448
flat angles C4'-P-C4' energy: -27.553
flat angles P-C4'-P energy: -17.461
tors. eta vs tors. theta energy: -45.933
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: 9, replica: 2
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -556.946570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.946570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.241952 (E_RNA)
where:
Base-Base interactions energy: -412.577
where: short stacking energy: -149.873
Base-Backbone interact. energy: -0.004
local terms energy: -144.660961
where:
bonds (distance) C4'-P energy: -23.636
bonds (distance) P-C4' energy: -24.185
flat angles C4'-P-C4' energy: -26.728
flat angles P-C4'-P energy: -22.131
tors. eta vs tors. theta energy: -47.981
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -482.404914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.404914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.113249 (E_RNA)
where:
Base-Base interactions energy: -372.973
where: short stacking energy: -131.561
Base-Backbone interact. energy: -0.367
local terms energy: -110.773616
where:
bonds (distance) C4'-P energy: -23.047
bonds (distance) P-C4' energy: -16.756
flat angles C4'-P-C4' energy: -18.840
flat angles P-C4'-P energy: -16.259
tors. eta vs tors. theta energy: -35.870
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: 1, replica: 6
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -607.857860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.857860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.955241 (E_RNA)
where:
Base-Base interactions energy: -451.209
where: short stacking energy: -169.796
Base-Backbone interact. energy: -0.002
local terms energy: -156.744237
where:
bonds (distance) C4'-P energy: -25.053
bonds (distance) P-C4' energy: -22.184
flat angles C4'-P-C4' energy: -33.149
flat angles P-C4'-P energy: -27.643
tors. eta vs tors. theta energy: -48.715
Dist. restrs. and SS energy: 0.097 (S_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: 217
Temperature: 0.950000
Total energy: -597.599389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.599389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.874897 (E_RNA)
where:
Base-Base interactions energy: -424.035
where: short stacking energy: -160.441
Base-Backbone interact. energy: -0.860
local terms energy: -172.980068
where:
bonds (distance) C4'-P energy: -30.371
bonds (distance) P-C4' energy: -30.538
flat angles C4'-P-C4' energy: -35.076
flat angles P-C4'-P energy: -26.049
tors. eta vs tors. theta energy: -50.945
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: 3, replica: 10
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -599.572564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.572564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.830013 (E_RNA)
where:
Base-Base interactions energy: -434.086
where: short stacking energy: -162.456
Base-Backbone interact. energy: -0.005
local terms energy: -165.739008
where:
bonds (distance) C4'-P energy: -28.820
bonds (distance) P-C4' energy: -29.884
flat angles C4'-P-C4' energy: -32.019
flat angles P-C4'-P energy: -25.245
tors. eta vs tors. theta energy: -49.771
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -596.393503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.393503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.505363 (E_RNA)
where:
Base-Base interactions energy: -433.150
where: short stacking energy: -162.647
Base-Backbone interact. energy: -0.001
local terms energy: -163.354533
where:
bonds (distance) C4'-P energy: -22.723
bonds (distance) P-C4' energy: -34.315
flat angles C4'-P-C4' energy: -32.995
flat angles P-C4'-P energy: -22.844
tors. eta vs tors. theta energy: -50.477
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -588.154354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.154354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.456096 (E_RNA)
where:
Base-Base interactions energy: -430.911
where: short stacking energy: -163.921
Base-Backbone interact. energy: -0.001
local terms energy: -157.544209
where:
bonds (distance) C4'-P energy: -28.301
bonds (distance) P-C4' energy: -27.793
flat angles C4'-P-C4' energy: -29.940
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -50.148
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -583.203841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.203841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.470599 (E_RNA)
where:
Base-Base interactions energy: -434.898
where: short stacking energy: -163.366
Base-Backbone interact. energy: -0.001
local terms energy: -148.571620
where:
bonds (distance) C4'-P energy: -28.010
bonds (distance) P-C4' energy: -25.985
flat angles C4'-P-C4' energy: -21.715
flat angles P-C4'-P energy: -24.629
tors. eta vs tors. theta energy: -48.233
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: 7, replica: 7
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -532.069490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.069490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.192145 (E_RNA)
where:
Base-Base interactions energy: -394.721
where: short stacking energy: -144.800
Base-Backbone interact. energy: -0.270
local terms energy: -143.201511
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -20.136
flat angles C4'-P-C4' energy: -34.243
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -41.463
Dist. restrs. and SS energy: 6.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -563.262437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.262437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.791624 (E_RNA)
where:
Base-Base interactions energy: -419.276
where: short stacking energy: -156.128
Base-Backbone interact. energy: -0.486
local terms energy: -144.029616
where:
bonds (distance) C4'-P energy: -18.639
bonds (distance) P-C4' energy: -24.887
flat angles C4'-P-C4' energy: -32.931
flat angles P-C4'-P energy: -20.510
tors. eta vs tors. theta energy: -47.063
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -560.302602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.302602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.770070 (E_RNA)
where:
Base-Base interactions energy: -421.241
where: short stacking energy: -158.216
Base-Backbone interact. energy: -0.283
local terms energy: -139.246014
where:
bonds (distance) C4'-P energy: -17.573
bonds (distance) P-C4' energy: -17.684
flat angles C4'-P-C4' energy: -33.520
flat angles P-C4'-P energy: -22.280
tors. eta vs tors. theta energy: -48.189
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: 10, replica: 4
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -481.991106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.991106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.743323 (E_RNA)
where:
Base-Base interactions energy: -358.019
where: short stacking energy: -126.636
Base-Backbone interact. energy: -1.087
local terms energy: -125.637384
where:
bonds (distance) C4'-P energy: -20.037
bonds (distance) P-C4' energy: -23.772
flat angles C4'-P-C4' energy: -27.747
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -32.848
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: 1, replica: 6
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -609.310989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.310989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.671634 (E_RNA)
where:
Base-Base interactions energy: -448.791
where: short stacking energy: -173.766
Base-Backbone interact. energy: -0.001
local terms energy: -160.879321
where:
bonds (distance) C4'-P energy: -27.049
bonds (distance) P-C4' energy: -28.849
flat angles C4'-P-C4' energy: -34.035
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -48.975
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -603.286754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.286754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.419708 (E_RNA)
where:
Base-Base interactions energy: -436.840
where: short stacking energy: -169.754
Base-Backbone interact. energy: -0.008
local terms energy: -166.899277
where:
bonds (distance) C4'-P energy: -29.944
bonds (distance) P-C4' energy: -32.052
flat angles C4'-P-C4' energy: -31.664
flat angles P-C4'-P energy: -22.168
tors. eta vs tors. theta energy: -51.071
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -597.257484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.257484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.727081 (E_RNA)
where:
Base-Base interactions energy: -431.953
where: short stacking energy: -164.390
Base-Backbone interact. energy: -0.283
local terms energy: -165.491484
where:
bonds (distance) C4'-P energy: -24.256
bonds (distance) P-C4' energy: -32.759
flat angles C4'-P-C4' energy: -31.353
flat angles P-C4'-P energy: -27.620
tors. eta vs tors. theta energy: -49.504
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -588.235730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.235730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.345432 (E_RNA)
where:
Base-Base interactions energy: -441.281
where: short stacking energy: -164.575
Base-Backbone interact. energy: -0.003
local terms energy: -147.061160
where:
bonds (distance) C4'-P energy: -20.467
bonds (distance) P-C4' energy: -25.225
flat angles C4'-P-C4' energy: -28.840
flat angles P-C4'-P energy: -21.966
tors. eta vs tors. theta energy: -50.564
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -585.890695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.890695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.313671 (E_RNA)
where:
Base-Base interactions energy: -434.483
where: short stacking energy: -168.471
Base-Backbone interact. energy: -0.001
local terms energy: -152.141386
where:
bonds (distance) C4'-P energy: -29.345
bonds (distance) P-C4' energy: -22.162
flat angles C4'-P-C4' energy: -31.099
flat angles P-C4'-P energy: -19.260
tors. eta vs tors. theta energy: -50.276
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -578.599228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.599228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.719428 (E_RNA)
where:
Base-Base interactions energy: -433.472
where: short stacking energy: -163.937
Base-Backbone interact. energy: -0.003
local terms energy: -145.244062
where:
bonds (distance) C4'-P energy: -20.451
bonds (distance) P-C4' energy: -24.720
flat angles C4'-P-C4' energy: -31.545
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -48.673
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -571.191587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.191587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.848409 (E_RNA)
where:
Base-Base interactions energy: -420.278
where: short stacking energy: -155.013
Base-Backbone interact. energy: -0.239
local terms energy: -151.331202
where:
bonds (distance) C4'-P energy: -21.144
bonds (distance) P-C4' energy: -29.708
flat angles C4'-P-C4' energy: -32.315
flat angles P-C4'-P energy: -17.886
tors. eta vs tors. theta energy: -50.278
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: 8, replica: 7
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -510.703943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.703943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.627778 (E_RNA)
where:
Base-Base interactions energy: -379.675
where: short stacking energy: -141.704
Base-Backbone interact. energy: 2.311
local terms energy: -137.264176
where:
bonds (distance) C4'-P energy: -22.903
bonds (distance) P-C4' energy: -29.973
flat angles C4'-P-C4' energy: -27.382
flat angles P-C4'-P energy: -19.629
tors. eta vs tors. theta energy: -37.378
Dist. restrs. and SS energy: 3.924 (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: 2
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -555.318433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.318433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.206640 (E_RNA)
where:
Base-Base interactions energy: -409.718
where: short stacking energy: -152.348
Base-Backbone interact. energy: -0.001
local terms energy: -146.488145
where:
bonds (distance) C4'-P energy: -23.845
bonds (distance) P-C4' energy: -23.009
flat angles C4'-P-C4' energy: -26.174
flat angles P-C4'-P energy: -26.498
tors. eta vs tors. theta energy: -46.962
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: 4
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -507.632939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.632939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.116153 (E_RNA)
where:
Base-Base interactions energy: -381.339
where: short stacking energy: -140.510
Base-Backbone interact. energy: 0.570
local terms energy: -127.347884
where:
bonds (distance) C4'-P energy: -23.123
bonds (distance) P-C4' energy: -29.484
flat angles C4'-P-C4' energy: -23.151
flat angles P-C4'-P energy: -15.384
tors. eta vs tors. theta energy: -36.205
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: 1, replica: 6
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -613.258040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.258040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.545653 (E_RNA)
where:
Base-Base interactions energy: -447.591
where: short stacking energy: -170.811
Base-Backbone interact. energy: -0.537
local terms energy: -165.417662
where:
bonds (distance) C4'-P energy: -25.146
bonds (distance) P-C4' energy: -32.494
flat angles C4'-P-C4' energy: -32.634
flat angles P-C4'-P energy: -23.290
tors. eta vs tors. theta energy: -51.855
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -610.153907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.153907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.357976 (E_RNA)
where:
Base-Base interactions energy: -443.190
where: short stacking energy: -172.311
Base-Backbone interact. energy: -0.003
local terms energy: -167.164459
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -30.397
flat angles C4'-P-C4' energy: -30.655
flat angles P-C4'-P energy: -27.494
tors. eta vs tors. theta energy: -51.829
Dist. restrs. and SS energy: 0.204 (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: 3
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -594.041943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.041943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.559173 (E_RNA)
where:
Base-Base interactions energy: -424.928
where: short stacking energy: -162.261
Base-Backbone interact. energy: -0.006
local terms energy: -169.625275
where:
bonds (distance) C4'-P energy: -30.622
bonds (distance) P-C4' energy: -34.134
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -24.703
tors. eta vs tors. theta energy: -49.313
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -595.402004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.402004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.751807 (E_RNA)
where:
Base-Base interactions energy: -436.562
where: short stacking energy: -166.892
Base-Backbone interact. energy: -0.003
local terms energy: -159.187195
where:
bonds (distance) C4'-P energy: -24.352
bonds (distance) P-C4' energy: -32.838
flat angles C4'-P-C4' energy: -28.557
flat angles P-C4'-P energy: -21.684
tors. eta vs tors. theta energy: -51.757
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: 5, replica: 8
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -589.811476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.811476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.188214 (E_RNA)
where:
Base-Base interactions energy: -433.369
where: short stacking energy: -160.859
Base-Backbone interact. energy: -0.730
local terms energy: -156.089028
where:
bonds (distance) C4'-P energy: -23.198
bonds (distance) P-C4' energy: -24.942
flat angles C4'-P-C4' energy: -31.300
flat angles P-C4'-P energy: -26.386
tors. eta vs tors. theta energy: -50.263
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -569.301039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.301039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.542463 (E_RNA)
where:
Base-Base interactions energy: -431.183
where: short stacking energy: -159.711
Base-Backbone interact. energy: -0.006
local terms energy: -138.353442
where:
bonds (distance) C4'-P energy: -23.808
bonds (distance) P-C4' energy: -13.916
flat angles C4'-P-C4' energy: -27.544
flat angles P-C4'-P energy: -23.280
tors. eta vs tors. theta energy: -49.805
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -570.186483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.186483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.357080 (E_RNA)
where:
Base-Base interactions energy: -429.164
where: short stacking energy: -159.205
Base-Backbone interact. energy: -0.001
local terms energy: -141.191618
where:
bonds (distance) C4'-P energy: -18.850
bonds (distance) P-C4' energy: -25.519
flat angles C4'-P-C4' energy: -31.461
flat angles P-C4'-P energy: -14.847
tors. eta vs tors. theta energy: -50.515
Dist. restrs. and SS energy: 0.171 (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: 2
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -564.644160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.644160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.115088 (E_RNA)
where:
Base-Base interactions energy: -409.154
where: short stacking energy: -150.632
Base-Backbone interact. energy: 0.816
local terms energy: -156.777025
where:
bonds (distance) C4'-P energy: -24.578
bonds (distance) P-C4' energy: -24.223
flat angles C4'-P-C4' energy: -30.194
flat angles P-C4'-P energy: -25.923
tors. eta vs tors. theta energy: -51.859
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -492.442283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.442283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.233777 (E_RNA)
where:
Base-Base interactions energy: -369.005
where: short stacking energy: -133.663
Base-Backbone interact. energy: -0.023
local terms energy: -128.205544
where:
bonds (distance) C4'-P energy: -21.758
bonds (distance) P-C4' energy: -19.951
flat angles C4'-P-C4' energy: -28.363
flat angles P-C4'-P energy: -19.861
tors. eta vs tors. theta energy: -38.273
Dist. restrs. and SS energy: 4.791 (S_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: 219
Temperature: 1.350000
Total energy: -504.752641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.752641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.618934 (E_RNA)
where:
Base-Base interactions energy: -375.846
where: short stacking energy: -132.332
Base-Backbone interact. energy: -0.437
local terms energy: -129.336424
where:
bonds (distance) C4'-P energy: -29.563
bonds (distance) P-C4' energy: -16.906
flat angles C4'-P-C4' energy: -26.512
flat angles P-C4'-P energy: -19.697
tors. eta vs tors. theta energy: -36.658
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: 10
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -614.185655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.185655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.398084 (E_RNA)
where:
Base-Base interactions energy: -451.173
where: short stacking energy: -174.477
Base-Backbone interact. energy: -0.000
local terms energy: -163.224765
where:
bonds (distance) C4'-P energy: -30.756
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -33.113
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -50.765
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -599.703046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.703046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.480401 (E_RNA)
where:
Base-Base interactions energy: -434.867
where: short stacking energy: -168.088
Base-Backbone interact. energy: -0.001
local terms energy: -165.612550
where:
bonds (distance) C4'-P energy: -27.083
bonds (distance) P-C4' energy: -31.803
flat angles C4'-P-C4' energy: -32.368
flat angles P-C4'-P energy: -25.542
tors. eta vs tors. theta energy: -48.817
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: 3, replica: 9
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -602.700917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.700917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.884209 (E_RNA)
where:
Base-Base interactions energy: -442.760
where: short stacking energy: -169.071
Base-Backbone interact. energy: -0.004
local terms energy: -160.120057
where:
bonds (distance) C4'-P energy: -27.035
bonds (distance) P-C4' energy: -25.928
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -23.219
tors. eta vs tors. theta energy: -50.470
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -592.186513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.186513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.245280 (E_RNA)
where:
Base-Base interactions energy: -437.905
where: short stacking energy: -165.488
Base-Backbone interact. energy: -0.044
local terms energy: -154.987400
where:
bonds (distance) C4'-P energy: -23.009
bonds (distance) P-C4' energy: -25.952
flat angles C4'-P-C4' energy: -33.917
flat angles P-C4'-P energy: -22.344
tors. eta vs tors. theta energy: -49.766
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -579.426349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.426349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.651073 (E_RNA)
where:
Base-Base interactions energy: -429.041
where: short stacking energy: -162.383
Base-Backbone interact. energy: -0.002
local terms energy: -150.608182
where:
bonds (distance) C4'-P energy: -19.806
bonds (distance) P-C4' energy: -29.377
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -48.852
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -583.642859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.642859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.796992 (E_RNA)
where:
Base-Base interactions energy: -430.001
where: short stacking energy: -162.414
Base-Backbone interact. energy: -0.731
local terms energy: -153.064730
where:
bonds (distance) C4'-P energy: -18.827
bonds (distance) P-C4' energy: -27.073
flat angles C4'-P-C4' energy: -32.218
flat angles P-C4'-P energy: -24.044
tors. eta vs tors. theta energy: -50.903
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -563.942230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.942230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.063727 (E_RNA)
where:
Base-Base interactions energy: -417.575
where: short stacking energy: -156.437
Base-Backbone interact. energy: -0.002
local terms energy: -146.487566
where:
bonds (distance) C4'-P energy: -25.292
bonds (distance) P-C4' energy: -26.943
flat angles C4'-P-C4' energy: -24.433
flat angles P-C4'-P energy: -20.987
tors. eta vs tors. theta energy: -48.833
Dist. restrs. and SS energy: 0.121 (S_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: 220
Temperature: 1.250000
Total energy: -549.289537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.289537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.817240 (E_RNA)
where:
Base-Base interactions energy: -413.521
where: short stacking energy: -159.765
Base-Backbone interact. energy: -0.284
local terms energy: -136.012307
where:
bonds (distance) C4'-P energy: -21.866
bonds (distance) P-C4' energy: -21.572
flat angles C4'-P-C4' energy: -24.140
flat angles P-C4'-P energy: -20.879
tors. eta vs tors. theta energy: -47.555
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -514.217623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.217623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.447695 (E_RNA)
where:
Base-Base interactions energy: -387.608
where: short stacking energy: -139.553
Base-Backbone interact. energy: 2.959
local terms energy: -129.798500
where:
bonds (distance) C4'-P energy: -19.905
bonds (distance) P-C4' energy: -24.706
flat angles C4'-P-C4' energy: -28.883
flat angles P-C4'-P energy: -16.801
tors. eta vs tors. theta energy: -39.504
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -482.707564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.707564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.879158 (E_RNA)
where:
Base-Base interactions energy: -353.951
where: short stacking energy: -129.381
Base-Backbone interact. energy: -0.122
local terms energy: -131.806318
where:
bonds (distance) C4'-P energy: -21.212
bonds (distance) P-C4' energy: -21.907
flat angles C4'-P-C4' energy: -29.777
flat angles P-C4'-P energy: -20.773
tors. eta vs tors. theta energy: -38.137
Dist. restrs. and SS energy: 3.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -615.962846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.962846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.079540 (E_RNA)
where:
Base-Base interactions energy: -444.024
where: short stacking energy: -165.907
Base-Backbone interact. energy: -0.002
local terms energy: -172.053203
where:
bonds (distance) C4'-P energy: -29.623
bonds (distance) P-C4' energy: -29.684
flat angles C4'-P-C4' energy: -34.417
flat angles P-C4'-P energy: -27.300
tors. eta vs tors. theta energy: -51.028
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -603.182965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.182965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.261780 (E_RNA)
where:
Base-Base interactions energy: -437.589
where: short stacking energy: -163.417
Base-Backbone interact. energy: -0.000
local terms energy: -165.672507
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -30.312
flat angles C4'-P-C4' energy: -35.897
flat angles P-C4'-P energy: -22.284
tors. eta vs tors. theta energy: -48.511
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -605.383006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.383006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.669069 (E_RNA)
where:
Base-Base interactions energy: -443.287
where: short stacking energy: -170.060
Base-Backbone interact. energy: -0.002
local terms energy: -162.380159
where:
bonds (distance) C4'-P energy: -22.532
bonds (distance) P-C4' energy: -29.954
flat angles C4'-P-C4' energy: -33.671
flat angles P-C4'-P energy: -27.219
tors. eta vs tors. theta energy: -49.004
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -595.126015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.126015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.509359 (E_RNA)
where:
Base-Base interactions energy: -430.315
where: short stacking energy: -163.501
Base-Backbone interact. energy: -0.002
local terms energy: -165.192669
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -25.868
flat angles C4'-P-C4' energy: -33.772
flat angles P-C4'-P energy: -27.043
tors. eta vs tors. theta energy: -49.239
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -585.789286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.789286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.282295 (E_RNA)
where:
Base-Base interactions energy: -433.676
where: short stacking energy: -164.567
Base-Backbone interact. energy: -0.000
local terms energy: -152.606056
where:
bonds (distance) C4'-P energy: -23.426
bonds (distance) P-C4' energy: -24.444
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -25.530
tors. eta vs tors. theta energy: -49.044
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: 1
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -569.799988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.799988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.912193 (E_RNA)
where:
Base-Base interactions energy: -430.584
where: short stacking energy: -164.026
Base-Backbone interact. energy: -0.178
local terms energy: -139.150201
where:
bonds (distance) C4'-P energy: -20.620
bonds (distance) P-C4' energy: -22.259
flat angles C4'-P-C4' energy: -29.698
flat angles P-C4'-P energy: -18.017
tors. eta vs tors. theta energy: -48.556
Dist. restrs. and SS energy: 0.112 (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: 8
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -578.647994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.647994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.034264 (E_RNA)
where:
Base-Base interactions energy: -428.172
where: short stacking energy: -162.279
Base-Backbone interact. energy: -0.001
local terms energy: -150.860803
where:
bonds (distance) C4'-P energy: -22.306
bonds (distance) P-C4' energy: -28.304
flat angles C4'-P-C4' energy: -31.176
flat angles P-C4'-P energy: -19.245
tors. eta vs tors. theta energy: -49.829
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -549.149561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.149561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.339459 (E_RNA)
where:
Base-Base interactions energy: -413.623
where: short stacking energy: -155.882
Base-Backbone interact. energy: -0.218
local terms energy: -135.498887
where:
bonds (distance) C4'-P energy: -18.599
bonds (distance) P-C4' energy: -27.001
flat angles C4'-P-C4' energy: -22.969
flat angles P-C4'-P energy: -17.996
tors. eta vs tors. theta energy: -48.934
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -512.545919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.545919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.330197 (E_RNA)
where:
Base-Base interactions energy: -389.810
where: short stacking energy: -146.782
Base-Backbone interact. energy: 3.230
local terms energy: -126.750974
where:
bonds (distance) C4'-P energy: -21.822
bonds (distance) P-C4' energy: -17.476
flat angles C4'-P-C4' energy: -29.927
flat angles P-C4'-P energy: -16.909
tors. eta vs tors. theta energy: -40.617
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: 10, replica: 7
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -469.910025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.910025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.631391 (E_RNA)
where:
Base-Base interactions energy: -336.002
where: short stacking energy: -116.964
Base-Backbone interact. energy: -0.522
local terms energy: -135.106980
where:
bonds (distance) C4'-P energy: -22.008
bonds (distance) P-C4' energy: -27.477
flat angles C4'-P-C4' energy: -27.627
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -35.624
Dist. restrs. and SS energy: 1.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -617.156722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.156722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.306024 (E_RNA)
where:
Base-Base interactions energy: -449.948
where: short stacking energy: -172.331
Base-Backbone interact. energy: -0.239
local terms energy: -167.118571
where:
bonds (distance) C4'-P energy: -26.356
bonds (distance) P-C4' energy: -32.031
flat angles C4'-P-C4' energy: -35.736
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -49.878
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -606.687991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.687991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.785597 (E_RNA)
where:
Base-Base interactions energy: -446.876
where: short stacking energy: -167.037
Base-Backbone interact. energy: -0.000
local terms energy: -159.908785
where:
bonds (distance) C4'-P energy: -22.005
bonds (distance) P-C4' energy: -26.716
flat angles C4'-P-C4' energy: -34.365
flat angles P-C4'-P energy: -26.082
tors. eta vs tors. theta energy: -50.742
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -610.406032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.406032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.700220 (E_RNA)
where:
Base-Base interactions energy: -445.539
where: short stacking energy: -171.741
Base-Backbone interact. energy: -0.002
local terms energy: -165.159143
where:
bonds (distance) C4'-P energy: -27.900
bonds (distance) P-C4' energy: -28.368
flat angles C4'-P-C4' energy: -32.515
flat angles P-C4'-P energy: -27.940
tors. eta vs tors. theta energy: -48.435
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: 4, replica: 3
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -592.476994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.476994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.805233 (E_RNA)
where:
Base-Base interactions energy: -428.039
where: short stacking energy: -168.443
Base-Backbone interact. energy: -0.001
local terms energy: -164.764521
where:
bonds (distance) C4'-P energy: -31.606
bonds (distance) P-C4' energy: -28.178
flat angles C4'-P-C4' energy: -33.156
flat angles P-C4'-P energy: -25.349
tors. eta vs tors. theta energy: -46.475
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -584.410056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.410056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.016998 (E_RNA)
where:
Base-Base interactions energy: -433.026
where: short stacking energy: -168.320
Base-Backbone interact. energy: -0.019
local terms energy: -151.971641
where:
bonds (distance) C4'-P energy: -28.713
bonds (distance) P-C4' energy: -23.380
flat angles C4'-P-C4' energy: -30.529
flat angles P-C4'-P energy: -19.518
tors. eta vs tors. theta energy: -49.832
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -577.238476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.238476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.491618 (E_RNA)
where:
Base-Base interactions energy: -431.968
where: short stacking energy: -161.741
Base-Backbone interact. energy: -0.006
local terms energy: -145.517977
where:
bonds (distance) C4'-P energy: -21.921
bonds (distance) P-C4' energy: -25.828
flat angles C4'-P-C4' energy: -29.792
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -46.508
Dist. restrs. and SS energy: 0.253 (S_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: -576.339317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.339317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.553900 (E_RNA)
where:
Base-Base interactions energy: -429.470
where: short stacking energy: -161.020
Base-Backbone interact. energy: -0.001
local terms energy: -147.082352
where:
bonds (distance) C4'-P energy: -21.756
bonds (distance) P-C4' energy: -25.465
flat angles C4'-P-C4' energy: -30.947
flat angles P-C4'-P energy: -21.135
tors. eta vs tors. theta energy: -47.779
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -560.501128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.501128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.238521 (E_RNA)
where:
Base-Base interactions energy: -423.388
where: short stacking energy: -162.546
Base-Backbone interact. energy: -0.240
local terms energy: -137.610510
where:
bonds (distance) C4'-P energy: -19.953
bonds (distance) P-C4' energy: -18.807
flat angles C4'-P-C4' energy: -26.358
flat angles P-C4'-P energy: -25.371
tors. eta vs tors. theta energy: -47.121
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: 4
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -514.535307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.535307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.352931 (E_RNA)
where:
Base-Base interactions energy: -376.773
where: short stacking energy: -141.628
Base-Backbone interact. energy: -0.648
local terms energy: -137.931938
where:
bonds (distance) C4'-P energy: -23.890
bonds (distance) P-C4' energy: -25.363
flat angles C4'-P-C4' energy: -27.129
flat angles P-C4'-P energy: -20.135
tors. eta vs tors. theta energy: -41.414
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: 10, replica: 7
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -472.880622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.880622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.781977 (E_RNA)
where:
Base-Base interactions energy: -353.897
where: short stacking energy: -133.466
Base-Backbone interact. energy: 0.172
local terms energy: -121.057169
where:
bonds (distance) C4'-P energy: -20.270
bonds (distance) P-C4' energy: -19.975
flat angles C4'-P-C4' energy: -31.539
flat angles P-C4'-P energy: -10.445
tors. eta vs tors. theta energy: -38.828
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: 1, replica: 9
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -612.499946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.499946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.604036 (E_RNA)
where:
Base-Base interactions energy: -446.063
where: short stacking energy: -171.657
Base-Backbone interact. energy: -0.001
local terms energy: -166.540236
where:
bonds (distance) C4'-P energy: -25.173
bonds (distance) P-C4' energy: -30.837
flat angles C4'-P-C4' energy: -34.333
flat angles P-C4'-P energy: -24.994
tors. eta vs tors. theta energy: -51.204
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -610.350836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.350836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.845462 (E_RNA)
where:
Base-Base interactions energy: -448.460
where: short stacking energy: -168.979
Base-Backbone interact. energy: -0.041
local terms energy: -162.344413
where:
bonds (distance) C4'-P energy: -29.244
bonds (distance) P-C4' energy: -27.472
flat angles C4'-P-C4' energy: -33.967
flat angles P-C4'-P energy: -21.414
tors. eta vs tors. theta energy: -50.246
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: 3, replica: 6
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -600.980883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.980883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.101242 (E_RNA)
where:
Base-Base interactions energy: -435.777
where: short stacking energy: -165.619
Base-Backbone interact. energy: -0.003
local terms energy: -165.320662
where:
bonds (distance) C4'-P energy: -29.857
bonds (distance) P-C4' energy: -30.914
flat angles C4'-P-C4' energy: -31.822
flat angles P-C4'-P energy: -22.691
tors. eta vs tors. theta energy: -50.037
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -592.082213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.082213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.320228 (E_RNA)
where:
Base-Base interactions energy: -434.229
where: short stacking energy: -161.573
Base-Backbone interact. energy: -0.245
local terms energy: -157.846256
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -30.928
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -22.649
tors. eta vs tors. theta energy: -48.446
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -583.152431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.152431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.240257 (E_RNA)
where:
Base-Base interactions energy: -428.445
where: short stacking energy: -161.234
Base-Backbone interact. energy: -0.450
local terms energy: -154.344892
where:
bonds (distance) C4'-P energy: -31.065
bonds (distance) P-C4' energy: -24.245
flat angles C4'-P-C4' energy: -25.635
flat angles P-C4'-P energy: -24.377
tors. eta vs tors. theta energy: -49.023
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -589.543142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.543142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.750299 (E_RNA)
where:
Base-Base interactions energy: -428.632
where: short stacking energy: -166.082
Base-Backbone interact. energy: -0.413
local terms energy: -160.705339
where:
bonds (distance) C4'-P energy: -26.836
bonds (distance) P-C4' energy: -31.114
flat angles C4'-P-C4' energy: -28.052
flat angles P-C4'-P energy: -24.143
tors. eta vs tors. theta energy: -50.560
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -572.604573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.604573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.689868 (E_RNA)
where:
Base-Base interactions energy: -424.558
where: short stacking energy: -160.829
Base-Backbone interact. energy: -0.007
local terms energy: -149.125046
where:
bonds (distance) C4'-P energy: -22.273
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -29.646
flat angles P-C4'-P energy: -22.631
tors. eta vs tors. theta energy: -47.133
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: 8, replica: 2
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -580.181104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.181104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.411483 (E_RNA)
where:
Base-Base interactions energy: -428.227
where: short stacking energy: -161.362
Base-Backbone interact. energy: -0.005
local terms energy: -152.179901
where:
bonds (distance) C4'-P energy: -13.811
bonds (distance) P-C4' energy: -31.655
flat angles C4'-P-C4' energy: -34.866
flat angles P-C4'-P energy: -22.876
tors. eta vs tors. theta energy: -48.971
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -531.441401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.441401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.768236 (E_RNA)
where:
Base-Base interactions energy: -395.680
where: short stacking energy: -152.947
Base-Backbone interact. energy: -0.699
local terms energy: -136.389088
where:
bonds (distance) C4'-P energy: -24.082
bonds (distance) P-C4' energy: -27.127
flat angles C4'-P-C4' energy: -27.276
flat angles P-C4'-P energy: -17.989
tors. eta vs tors. theta energy: -39.916
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: 7
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -499.985681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.985681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.744796 (E_RNA)
where:
Base-Base interactions energy: -370.839
where: short stacking energy: -136.113
Base-Backbone interact. energy: -1.140
local terms energy: -128.765637
where:
bonds (distance) C4'-P energy: -26.083
bonds (distance) P-C4' energy: -13.446
flat angles C4'-P-C4' energy: -25.956
flat angles P-C4'-P energy: -26.694
tors. eta vs tors. theta energy: -36.586
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: 1, replica: 10
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -605.360312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.360312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.485620 (E_RNA)
where:
Base-Base interactions energy: -437.049
where: short stacking energy: -171.785
Base-Backbone interact. energy: -0.004
local terms energy: -168.432137
where:
bonds (distance) C4'-P energy: -23.487
bonds (distance) P-C4' energy: -34.288
flat angles C4'-P-C4' energy: -35.259
flat angles P-C4'-P energy: -24.325
tors. eta vs tors. theta energy: -51.074
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -617.029493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.029493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.127225 (E_RNA)
where:
Base-Base interactions energy: -456.039
where: short stacking energy: -171.835
Base-Backbone interact. energy: -0.624
local terms energy: -160.463810
where:
bonds (distance) C4'-P energy: -26.176
bonds (distance) P-C4' energy: -24.397
flat angles C4'-P-C4' energy: -33.075
flat angles P-C4'-P energy: -26.920
tors. eta vs tors. theta energy: -49.895
Dist. restrs. and SS energy: 0.098 (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: 3
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -599.131432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.131432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.651174 (E_RNA)
where:
Base-Base interactions energy: -438.578
where: short stacking energy: -165.386
Base-Backbone interact. energy: -0.280
local terms energy: -160.793812
where:
bonds (distance) C4'-P energy: -22.694
bonds (distance) P-C4' energy: -31.680
flat angles C4'-P-C4' energy: -32.413
flat angles P-C4'-P energy: -24.565
tors. eta vs tors. theta energy: -49.442
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: 6
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -585.754569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.754569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.171953 (E_RNA)
where:
Base-Base interactions energy: -430.102
where: short stacking energy: -168.337
Base-Backbone interact. energy: -0.003
local terms energy: -156.066767
where:
bonds (distance) C4'-P energy: -22.004
bonds (distance) P-C4' energy: -28.712
flat angles C4'-P-C4' energy: -29.239
flat angles P-C4'-P energy: -25.255
tors. eta vs tors. theta energy: -50.857
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -592.175123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.175123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.456414 (E_RNA)
where:
Base-Base interactions energy: -435.858
where: short stacking energy: -174.413
Base-Backbone interact. energy: -0.000
local terms energy: -156.598208
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -21.160
flat angles C4'-P-C4' energy: -33.994
flat angles P-C4'-P energy: -26.199
tors. eta vs tors. theta energy: -49.144
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -573.139414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.139414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.391399 (E_RNA)
where:
Base-Base interactions energy: -424.686
where: short stacking energy: -159.156
Base-Backbone interact. energy: 0.861
local terms energy: -149.566016
where:
bonds (distance) C4'-P energy: -26.229
bonds (distance) P-C4' energy: -26.419
flat angles C4'-P-C4' energy: -32.372
flat angles P-C4'-P energy: -12.772
tors. eta vs tors. theta energy: -51.773
Dist. restrs. and SS energy: 0.252 (S_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: 224
Temperature: 1.200000
Total energy: -569.139677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.139677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.378812 (E_RNA)
where:
Base-Base interactions energy: -418.586
where: short stacking energy: -158.763
Base-Backbone interact. energy: -0.038
local terms energy: -150.755265
where:
bonds (distance) C4'-P energy: -23.687
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -29.647
flat angles P-C4'-P energy: -24.319
tors. eta vs tors. theta energy: -45.802
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -578.592686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.592686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.023197 (E_RNA)
where:
Base-Base interactions energy: -425.126
where: short stacking energy: -161.419
Base-Backbone interact. energy: -0.615
local terms energy: -153.281443
where:
bonds (distance) C4'-P energy: -24.590
bonds (distance) P-C4' energy: -25.833
flat angles C4'-P-C4' energy: -32.956
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -50.626
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -527.845978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.845978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.595103 (E_RNA)
where:
Base-Base interactions energy: -394.075
where: short stacking energy: -148.988
Base-Backbone interact. energy: -1.330
local terms energy: -133.190146
where:
bonds (distance) C4'-P energy: -27.871
bonds (distance) P-C4' energy: -22.747
flat angles C4'-P-C4' energy: -24.981
flat angles P-C4'-P energy: -18.177
tors. eta vs tors. theta energy: -39.414
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: 7
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -519.265073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.265073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.490134 (E_RNA)
where:
Base-Base interactions energy: -378.620
where: short stacking energy: -141.071
Base-Backbone interact. energy: 0.233
local terms energy: -142.102768
where:
bonds (distance) C4'-P energy: -23.676
bonds (distance) P-C4' energy: -27.679
flat angles C4'-P-C4' energy: -29.086
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -41.310
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: 1, replica: 10
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -619.966539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.966539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.304208 (E_RNA)
where:
Base-Base interactions energy: -454.504
where: short stacking energy: -179.149
Base-Backbone interact. energy: -0.001
local terms energy: -165.799462
where:
bonds (distance) C4'-P energy: -29.162
bonds (distance) P-C4' energy: -29.578
flat angles C4'-P-C4' energy: -33.812
flat angles P-C4'-P energy: -24.076
tors. eta vs tors. theta energy: -49.171
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: 3
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -606.471592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.471592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.657998 (E_RNA)
where:
Base-Base interactions energy: -439.673
where: short stacking energy: -171.691
Base-Backbone interact. energy: -0.005
local terms energy: -166.980025
where:
bonds (distance) C4'-P energy: -27.017
bonds (distance) P-C4' energy: -24.837
flat angles C4'-P-C4' energy: -35.524
flat angles P-C4'-P energy: -27.260
tors. eta vs tors. theta energy: -52.343
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -605.170704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.170704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.543455 (E_RNA)
where:
Base-Base interactions energy: -440.439
where: short stacking energy: -168.733
Base-Backbone interact. energy: -0.009
local terms energy: -165.095877
where:
bonds (distance) C4'-P energy: -30.189
bonds (distance) P-C4' energy: -25.190
flat angles C4'-P-C4' energy: -33.448
flat angles P-C4'-P energy: -22.652
tors. eta vs tors. theta energy: -53.617
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: 4, replica: 8
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -595.164024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.164024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.567843 (E_RNA)
where:
Base-Base interactions energy: -437.074
where: short stacking energy: -170.973
Base-Backbone interact. energy: -0.001
local terms energy: -158.493725
where:
bonds (distance) C4'-P energy: -26.709
bonds (distance) P-C4' energy: -24.281
flat angles C4'-P-C4' energy: -32.262
flat angles P-C4'-P energy: -26.229
tors. eta vs tors. theta energy: -49.013
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -592.755756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.755756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.960991 (E_RNA)
where:
Base-Base interactions energy: -437.456
where: short stacking energy: -166.313
Base-Backbone interact. energy: -0.001
local terms energy: -155.503414
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -26.466
flat angles C4'-P-C4' energy: -29.268
flat angles P-C4'-P energy: -23.034
tors. eta vs tors. theta energy: -50.232
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -576.575238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.575238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.947586 (E_RNA)
where:
Base-Base interactions energy: -426.591
where: short stacking energy: -163.564
Base-Backbone interact. energy: -0.290
local terms energy: -150.066974
where:
bonds (distance) C4'-P energy: -20.617
bonds (distance) P-C4' energy: -25.344
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -24.888
tors. eta vs tors. theta energy: -47.415
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -577.295071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.295071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.826198 (E_RNA)
where:
Base-Base interactions energy: -425.940
where: short stacking energy: -162.877
Base-Backbone interact. energy: -0.160
local terms energy: -151.725832
where:
bonds (distance) C4'-P energy: -25.357
bonds (distance) P-C4' energy: -22.806
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -23.098
tors. eta vs tors. theta energy: -48.544
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -578.808319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.808319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.494929 (E_RNA)
where:
Base-Base interactions energy: -427.890
where: short stacking energy: -163.876
Base-Backbone interact. energy: -0.280
local terms energy: -151.324955
where:
bonds (distance) C4'-P energy: -28.466
bonds (distance) P-C4' energy: -21.773
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -23.474
tors. eta vs tors. theta energy: -48.358
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: 225
Temperature: 1.300000
Total energy: -518.034947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.034947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.134740 (E_RNA)
where:
Base-Base interactions energy: -390.409
where: short stacking energy: -145.026
Base-Backbone interact. energy: -0.752
local terms energy: -127.973984
where:
bonds (distance) C4'-P energy: -21.978
bonds (distance) P-C4' energy: -18.894
flat angles C4'-P-C4' energy: -30.968
flat angles P-C4'-P energy: -17.237
tors. eta vs tors. theta energy: -38.896
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -512.768543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.768543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.450437 (E_RNA)
where:
Base-Base interactions energy: -392.549
where: short stacking energy: -149.139
Base-Backbone interact. energy: 0.929
local terms energy: -121.830628
where:
bonds (distance) C4'-P energy: -17.810
bonds (distance) P-C4' energy: -22.217
flat angles C4'-P-C4' energy: -22.022
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -39.250
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: 1, replica: 10
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -614.384703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.384703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.587569 (E_RNA)
where:
Base-Base interactions energy: -452.586
where: short stacking energy: -173.357
Base-Backbone interact. energy: -0.000
local terms energy: -162.001386
where:
bonds (distance) C4'-P energy: -27.949
bonds (distance) P-C4' energy: -28.518
flat angles C4'-P-C4' energy: -32.874
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -50.691
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -604.174474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.174474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.320031 (E_RNA)
where:
Base-Base interactions energy: -441.124
where: short stacking energy: -167.616
Base-Backbone interact. energy: -0.000
local terms energy: -163.195374
where:
bonds (distance) C4'-P energy: -26.955
bonds (distance) P-C4' energy: -27.930
flat angles C4'-P-C4' energy: -31.420
flat angles P-C4'-P energy: -25.418
tors. eta vs tors. theta energy: -51.472
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -605.915582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.915582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.197355 (E_RNA)
where:
Base-Base interactions energy: -442.229
where: short stacking energy: -172.173
Base-Backbone interact. energy: -0.003
local terms energy: -163.965874
where:
bonds (distance) C4'-P energy: -24.488
bonds (distance) P-C4' energy: -27.498
flat angles C4'-P-C4' energy: -35.822
flat angles P-C4'-P energy: -27.497
tors. eta vs tors. theta energy: -48.661
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -592.526733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.526733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.619011 (E_RNA)
where:
Base-Base interactions energy: -432.221
where: short stacking energy: -165.746
Base-Backbone interact. energy: -0.003
local terms energy: -160.395169
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -27.218
flat angles C4'-P-C4' energy: -34.099
flat angles P-C4'-P energy: -24.524
tors. eta vs tors. theta energy: -47.906
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -579.925238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.925238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.035891 (E_RNA)
where:
Base-Base interactions energy: -431.824
where: short stacking energy: -162.916
Base-Backbone interact. energy: -0.007
local terms energy: -148.205681
where:
bonds (distance) C4'-P energy: -30.230
bonds (distance) P-C4' energy: -20.821
flat angles C4'-P-C4' energy: -30.587
flat angles P-C4'-P energy: -19.778
tors. eta vs tors. theta energy: -46.791
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -562.812097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.812097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.758390 (E_RNA)
where:
Base-Base interactions energy: -411.696
where: short stacking energy: -155.113
Base-Backbone interact. energy: -0.125
local terms energy: -151.937697
where:
bonds (distance) C4'-P energy: -24.094
bonds (distance) P-C4' energy: -31.158
flat angles C4'-P-C4' energy: -28.174
flat angles P-C4'-P energy: -20.767
tors. eta vs tors. theta energy: -47.744
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: 2
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -576.719890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.719890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.029219 (E_RNA)
where:
Base-Base interactions energy: -431.769
where: short stacking energy: -162.970
Base-Backbone interact. energy: -0.013
local terms energy: -145.247356
where:
bonds (distance) C4'-P energy: -21.750
bonds (distance) P-C4' energy: -24.887
flat angles C4'-P-C4' energy: -29.547
flat angles P-C4'-P energy: -19.462
tors. eta vs tors. theta energy: -49.601
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: 8, replica: 5
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -570.792126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.792126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.036039 (E_RNA)
where:
Base-Base interactions energy: -420.590
where: short stacking energy: -158.296
Base-Backbone interact. energy: -0.744
local terms energy: -149.701621
where:
bonds (distance) C4'-P energy: -27.941
bonds (distance) P-C4' energy: -19.476
flat angles C4'-P-C4' energy: -31.487
flat angles P-C4'-P energy: -24.019
tors. eta vs tors. theta energy: -46.778
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -505.610776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.610776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.090374 (E_RNA)
where:
Base-Base interactions energy: -382.633
where: short stacking energy: -141.192
Base-Backbone interact. energy: -2.006
local terms energy: -121.450564
where:
bonds (distance) C4'-P energy: -17.676
bonds (distance) P-C4' energy: -26.426
flat angles C4'-P-C4' energy: -21.640
flat angles P-C4'-P energy: -20.902
tors. eta vs tors. theta energy: -34.806
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: 10, replica: 7
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -501.607321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.607321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.556585 (E_RNA)
where:
Base-Base interactions energy: -380.291
where: short stacking energy: -143.274
Base-Backbone interact. energy: -0.564
local terms energy: -122.701380
where:
bonds (distance) C4'-P energy: -23.118
bonds (distance) P-C4' energy: -21.070
flat angles C4'-P-C4' energy: -23.097
flat angles P-C4'-P energy: -18.669
tors. eta vs tors. theta energy: -36.748
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: 1, replica: 10
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -609.889469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.889469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.980545 (E_RNA)
where:
Base-Base interactions energy: -447.336
where: short stacking energy: -169.957
Base-Backbone interact. energy: -0.003
local terms energy: -162.641546
where:
bonds (distance) C4'-P energy: -26.662
bonds (distance) P-C4' energy: -31.622
flat angles C4'-P-C4' energy: -30.520
flat angles P-C4'-P energy: -24.786
tors. eta vs tors. theta energy: -49.053
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -606.285497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.285497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.474525 (E_RNA)
where:
Base-Base interactions energy: -445.929
where: short stacking energy: -172.265
Base-Backbone interact. energy: -0.588
local terms energy: -159.957972
where:
bonds (distance) C4'-P energy: -23.665
bonds (distance) P-C4' energy: -28.494
flat angles C4'-P-C4' energy: -32.717
flat angles P-C4'-P energy: -25.291
tors. eta vs tors. theta energy: -49.792
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -601.891197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.891197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.036285 (E_RNA)
where:
Base-Base interactions energy: -442.192
where: short stacking energy: -168.536
Base-Backbone interact. energy: -0.590
local terms energy: -159.838430
where:
bonds (distance) C4'-P energy: -25.001
bonds (distance) P-C4' energy: -30.890
flat angles C4'-P-C4' energy: -32.280
flat angles P-C4'-P energy: -21.182
tors. eta vs tors. theta energy: -50.486
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -596.200536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.200536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.327383 (E_RNA)
where:
Base-Base interactions energy: -441.479
where: short stacking energy: -169.390
Base-Backbone interact. energy: 1.296
local terms energy: -156.144441
where:
bonds (distance) C4'-P energy: -21.382
bonds (distance) P-C4' energy: -27.222
flat angles C4'-P-C4' energy: -31.942
flat angles P-C4'-P energy: -25.435
tors. eta vs tors. theta energy: -50.163
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -593.303118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.303118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.670897 (E_RNA)
where:
Base-Base interactions energy: -432.181
where: short stacking energy: -168.442
Base-Backbone interact. energy: -0.001
local terms energy: -161.489681
where:
bonds (distance) C4'-P energy: -28.284
bonds (distance) P-C4' energy: -29.203
flat angles C4'-P-C4' energy: -31.736
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -50.615
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -581.441423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.441423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.677612 (E_RNA)
where:
Base-Base interactions energy: -433.509
where: short stacking energy: -160.249
Base-Backbone interact. energy: -0.360
local terms energy: -147.809124
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -20.132
flat angles C4'-P-C4' energy: -32.141
flat angles P-C4'-P energy: -19.601
tors. eta vs tors. theta energy: -48.902
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: 7, replica: 6
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -580.472708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.472708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.081366 (E_RNA)
where:
Base-Base interactions energy: -428.484
where: short stacking energy: -161.019
Base-Backbone interact. energy: -0.001
local terms energy: -152.596741
where:
bonds (distance) C4'-P energy: -23.067
bonds (distance) P-C4' energy: -25.926
flat angles C4'-P-C4' energy: -30.805
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -51.677
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: 8, replica: 5
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -559.794283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.794283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.932063 (E_RNA)
where:
Base-Base interactions energy: -426.902
where: short stacking energy: -162.152
Base-Backbone interact. energy: -0.002
local terms energy: -133.028259
where:
bonds (distance) C4'-P energy: -21.741
bonds (distance) P-C4' energy: -18.353
flat angles C4'-P-C4' energy: -23.722
flat angles P-C4'-P energy: -22.296
tors. eta vs tors. theta energy: -46.917
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -503.162945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.162945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.585846 (E_RNA)
where:
Base-Base interactions energy: -397.730
where: short stacking energy: -155.543
Base-Backbone interact. energy: 4.218
local terms energy: -114.074017
where:
bonds (distance) C4'-P energy: -25.547
bonds (distance) P-C4' energy: -8.861
flat angles C4'-P-C4' energy: -23.799
flat angles P-C4'-P energy: -18.117
tors. eta vs tors. theta energy: -37.750
Dist. restrs. and SS energy: 4.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -497.216164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.216164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.833612 (E_RNA)
where:
Base-Base interactions energy: -381.969
where: short stacking energy: -136.813
Base-Backbone interact. energy: 1.546
local terms energy: -117.410393
where:
bonds (distance) C4'-P energy: -18.967
bonds (distance) P-C4' energy: -16.441
flat angles C4'-P-C4' energy: -27.598
flat angles P-C4'-P energy: -18.796
tors. eta vs tors. theta energy: -35.608
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -613.338269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.338269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.522713 (E_RNA)
where:
Base-Base interactions energy: -446.709
where: short stacking energy: -167.881
Base-Backbone interact. energy: -0.008
local terms energy: -166.806056
where:
bonds (distance) C4'-P energy: -27.424
bonds (distance) P-C4' energy: -30.427
flat angles C4'-P-C4' energy: -32.260
flat angles P-C4'-P energy: -24.395
tors. eta vs tors. theta energy: -52.300
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -607.530488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.530488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.774310 (E_RNA)
where:
Base-Base interactions energy: -453.649
where: short stacking energy: -175.775
Base-Backbone interact. energy: -0.005
local terms energy: -154.120931
where:
bonds (distance) C4'-P energy: -22.603
bonds (distance) P-C4' energy: -24.854
flat angles C4'-P-C4' energy: -30.721
flat angles P-C4'-P energy: -23.357
tors. eta vs tors. theta energy: -52.586
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -599.631319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.631319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.718545 (E_RNA)
where:
Base-Base interactions energy: -433.241
where: short stacking energy: -165.381
Base-Backbone interact. energy: -0.008
local terms energy: -166.469572
where:
bonds (distance) C4'-P energy: -24.253
bonds (distance) P-C4' energy: -32.605
flat angles C4'-P-C4' energy: -35.106
flat angles P-C4'-P energy: -25.251
tors. eta vs tors. theta energy: -49.254
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -590.480008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.480008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.003798 (E_RNA)
where:
Base-Base interactions energy: -440.415
where: short stacking energy: -170.435
Base-Backbone interact. energy: -0.016
local terms energy: -150.610853
where:
bonds (distance) C4'-P energy: -22.798
bonds (distance) P-C4' energy: -25.216
flat angles C4'-P-C4' energy: -31.792
flat angles P-C4'-P energy: -21.513
tors. eta vs tors. theta energy: -49.292
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -597.980031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.980031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.281287 (E_RNA)
where:
Base-Base interactions energy: -439.567
where: short stacking energy: -166.785
Base-Backbone interact. energy: -0.297
local terms energy: -158.417663
where:
bonds (distance) C4'-P energy: -25.864
bonds (distance) P-C4' energy: -27.067
flat angles C4'-P-C4' energy: -33.825
flat angles P-C4'-P energy: -19.154
tors. eta vs tors. theta energy: -52.508
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: 6, replica: 8
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -588.024298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.024298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.364126 (E_RNA)
where:
Base-Base interactions energy: -431.328
where: short stacking energy: -167.021
Base-Backbone interact. energy: -0.010
local terms energy: -157.026033
where:
bonds (distance) C4'-P energy: -27.381
bonds (distance) P-C4' energy: -26.751
flat angles C4'-P-C4' energy: -32.213
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -47.882
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -579.323892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.323892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.716728 (E_RNA)
where:
Base-Base interactions energy: -431.100
where: short stacking energy: -165.181
Base-Backbone interact. energy: -0.635
local terms energy: -147.981638
where:
bonds (distance) C4'-P energy: -27.377
bonds (distance) P-C4' energy: -19.329
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -22.669
tors. eta vs tors. theta energy: -49.583
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -572.437732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.437732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.855037 (E_RNA)
where:
Base-Base interactions energy: -430.151
where: short stacking energy: -164.440
Base-Backbone interact. energy: -0.002
local terms energy: -142.701196
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -21.174
flat angles C4'-P-C4' energy: -27.722
flat angles P-C4'-P energy: -19.033
tors. eta vs tors. theta energy: -49.654
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: 9, replica: 7
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -518.294025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.294025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.675908 (E_RNA)
where:
Base-Base interactions energy: -392.805
where: short stacking energy: -146.070
Base-Backbone interact. energy: 1.193
local terms energy: -127.063866
where:
bonds (distance) C4'-P energy: -21.322
bonds (distance) P-C4' energy: -23.914
flat angles C4'-P-C4' energy: -24.995
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -36.769
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -494.114124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.114124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.218992 (E_RNA)
where:
Base-Base interactions energy: -366.222
where: short stacking energy: -134.661
Base-Backbone interact. energy: -0.790
local terms energy: -129.206838
where:
bonds (distance) C4'-P energy: -22.315
bonds (distance) P-C4' energy: -23.235
flat angles C4'-P-C4' energy: -25.391
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -37.963
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: 1, replica: 9
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -611.999651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.999651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.068497 (E_RNA)
where:
Base-Base interactions energy: -444.446
where: short stacking energy: -169.602
Base-Backbone interact. energy: -0.001
local terms energy: -167.621301
where:
bonds (distance) C4'-P energy: -28.301
bonds (distance) P-C4' energy: -30.215
flat angles C4'-P-C4' energy: -36.611
flat angles P-C4'-P energy: -24.810
tors. eta vs tors. theta energy: -47.685
Dist. restrs. and SS energy: 0.069 (S_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: 229
Temperature: 0.950000
Total energy: -606.401441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.401441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.597468 (E_RNA)
where:
Base-Base interactions energy: -445.311
where: short stacking energy: -170.607
Base-Backbone interact. energy: -0.000
local terms energy: -161.285821
where:
bonds (distance) C4'-P energy: -25.113
bonds (distance) P-C4' energy: -27.633
flat angles C4'-P-C4' energy: -32.631
flat angles P-C4'-P energy: -24.083
tors. eta vs tors. theta energy: -51.826
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -608.700254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.700254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.788903 (E_RNA)
where:
Base-Base interactions energy: -441.200
where: short stacking energy: -167.522
Base-Backbone interact. energy: -0.001
local terms energy: -167.587918
where:
bonds (distance) C4'-P energy: -28.471
bonds (distance) P-C4' energy: -27.761
flat angles C4'-P-C4' energy: -35.880
flat angles P-C4'-P energy: -24.528
tors. eta vs tors. theta energy: -50.948
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -591.027181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.027181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.186173 (E_RNA)
where:
Base-Base interactions energy: -435.981
where: short stacking energy: -166.972
Base-Backbone interact. energy: -0.164
local terms energy: -155.041253
where:
bonds (distance) C4'-P energy: -25.525
bonds (distance) P-C4' energy: -32.976
flat angles C4'-P-C4' energy: -30.331
flat angles P-C4'-P energy: -17.739
tors. eta vs tors. theta energy: -48.469
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -583.387849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.387849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.532790 (E_RNA)
where:
Base-Base interactions energy: -423.846
where: short stacking energy: -161.704
Base-Backbone interact. energy: -0.003
local terms energy: -160.831815
where:
bonds (distance) C4'-P energy: -27.466
bonds (distance) P-C4' energy: -23.724
flat angles C4'-P-C4' energy: -33.407
flat angles P-C4'-P energy: -26.304
tors. eta vs tors. theta energy: -49.931
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -574.532961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.532961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.240583 (E_RNA)
where:
Base-Base interactions energy: -415.756
where: short stacking energy: -154.916
Base-Backbone interact. energy: 0.308
local terms energy: -159.792234
where:
bonds (distance) C4'-P energy: -24.280
bonds (distance) P-C4' energy: -25.716
flat angles C4'-P-C4' energy: -32.967
flat angles P-C4'-P energy: -27.908
tors. eta vs tors. theta energy: -48.921
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -576.315464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.315464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.375975 (E_RNA)
where:
Base-Base interactions energy: -428.854
where: short stacking energy: -158.140
Base-Backbone interact. energy: -0.295
local terms energy: -147.227046
where:
bonds (distance) C4'-P energy: -21.870
bonds (distance) P-C4' energy: -27.835
flat angles C4'-P-C4' energy: -26.107
flat angles P-C4'-P energy: -22.256
tors. eta vs tors. theta energy: -49.159
Dist. restrs. and SS energy: 0.061 (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: 6
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -565.542992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.542992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.839649 (E_RNA)
where:
Base-Base interactions energy: -423.570
where: short stacking energy: -160.342
Base-Backbone interact. energy: -0.122
local terms energy: -142.147488
where:
bonds (distance) C4'-P energy: -20.834
bonds (distance) P-C4' energy: -20.887
flat angles C4'-P-C4' energy: -31.772
flat angles P-C4'-P energy: -18.214
tors. eta vs tors. theta energy: -50.440
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -506.985798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.985798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.167458 (E_RNA)
where:
Base-Base interactions energy: -389.432
where: short stacking energy: -146.103
Base-Backbone interact. energy: 2.442
local terms energy: -121.177461
where:
bonds (distance) C4'-P energy: -20.281
bonds (distance) P-C4' energy: -19.808
flat angles C4'-P-C4' energy: -25.137
flat angles P-C4'-P energy: -18.001
tors. eta vs tors. theta energy: -37.950
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: 10, replica: 4
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -472.597584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.597584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.181767 (E_RNA)
where:
Base-Base interactions energy: -358.801
where: short stacking energy: -137.579
Base-Backbone interact. energy: -1.213
local terms energy: -118.167937
where:
bonds (distance) C4'-P energy: -19.182
bonds (distance) P-C4' energy: -22.556
flat angles C4'-P-C4' energy: -22.439
flat angles P-C4'-P energy: -17.164
tors. eta vs tors. theta energy: -36.826
Dist. restrs. and SS energy: 5.584 (S_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: -611.509660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.509660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.709356 (E_RNA)
where:
Base-Base interactions energy: -449.923
where: short stacking energy: -171.734
Base-Backbone interact. energy: -0.002
local terms energy: -161.784124
where:
bonds (distance) C4'-P energy: -21.307
bonds (distance) P-C4' energy: -33.539
flat angles C4'-P-C4' energy: -32.345
flat angles P-C4'-P energy: -21.796
tors. eta vs tors. theta energy: -52.797
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -610.339170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.339170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.628610 (E_RNA)
where:
Base-Base interactions energy: -444.177
where: short stacking energy: -172.618
Base-Backbone interact. energy: -0.002
local terms energy: -166.449841
where:
bonds (distance) C4'-P energy: -31.150
bonds (distance) P-C4' energy: -24.046
flat angles C4'-P-C4' energy: -35.741
flat angles P-C4'-P energy: -25.732
tors. eta vs tors. theta energy: -49.780
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -600.236394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.236394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.370298 (E_RNA)
where:
Base-Base interactions energy: -440.137
where: short stacking energy: -168.574
Base-Backbone interact. energy: -0.005
local terms energy: -160.228029
where:
bonds (distance) C4'-P energy: -26.952
bonds (distance) P-C4' energy: -26.547
flat angles C4'-P-C4' energy: -34.638
flat angles P-C4'-P energy: -22.704
tors. eta vs tors. theta energy: -49.387
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -598.380305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.380305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.537856 (E_RNA)
where:
Base-Base interactions energy: -431.882
where: short stacking energy: -167.627
Base-Backbone interact. energy: -0.123
local terms energy: -166.532860
where:
bonds (distance) C4'-P energy: -28.785
bonds (distance) P-C4' energy: -30.713
flat angles C4'-P-C4' energy: -32.984
flat angles P-C4'-P energy: -24.455
tors. eta vs tors. theta energy: -49.596
Dist. restrs. and SS energy: 0.158 (S_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: 230
Temperature: 1.100000
Total energy: -586.569466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.569466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.963506 (E_RNA)
where:
Base-Base interactions energy: -430.071
where: short stacking energy: -165.325
Base-Backbone interact. energy: -0.147
local terms energy: -156.745382
where:
bonds (distance) C4'-P energy: -26.924
bonds (distance) P-C4' energy: -27.675
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -19.400
tors. eta vs tors. theta energy: -51.540
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -566.830678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.830678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.058440 (E_RNA)
where:
Base-Base interactions energy: -425.572
where: short stacking energy: -159.805
Base-Backbone interact. energy: -0.002
local terms energy: -143.682150
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -23.381
flat angles C4'-P-C4' energy: -28.568
flat angles P-C4'-P energy: -16.836
tors. eta vs tors. theta energy: -49.760
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -573.450779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.450779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.907419 (E_RNA)
where:
Base-Base interactions energy: -432.488
where: short stacking energy: -169.128
Base-Backbone interact. energy: -0.204
local terms energy: -141.215316
where:
bonds (distance) C4'-P energy: -21.019
bonds (distance) P-C4' energy: -18.368
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -23.543
tors. eta vs tors. theta energy: -46.968
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -563.326924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.326924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.503952 (E_RNA)
where:
Base-Base interactions energy: -414.074
where: short stacking energy: -154.309
Base-Backbone interact. energy: -0.063
local terms energy: -149.366711
where:
bonds (distance) C4'-P energy: -22.542
bonds (distance) P-C4' energy: -26.212
flat angles C4'-P-C4' energy: -31.013
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -49.213
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: 9, replica: 7
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -496.079785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.079785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.032985 (E_RNA)
where:
Base-Base interactions energy: -368.608
where: short stacking energy: -131.865
Base-Backbone interact. energy: 0.082
local terms energy: -130.506928
where:
bonds (distance) C4'-P energy: -24.421
bonds (distance) P-C4' energy: -23.933
flat angles C4'-P-C4' energy: -24.251
flat angles P-C4'-P energy: -22.472
tors. eta vs tors. theta energy: -35.429
Dist. restrs. and SS energy: 2.953 (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: 4
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -508.946027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.946027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.769547 (E_RNA)
where:
Base-Base interactions energy: -384.460
where: short stacking energy: -145.695
Base-Backbone interact. energy: -0.485
local terms energy: -124.824912
where:
bonds (distance) C4'-P energy: -20.028
bonds (distance) P-C4' energy: -19.888
flat angles C4'-P-C4' energy: -29.371
flat angles P-C4'-P energy: -15.546
tors. eta vs tors. theta energy: -39.992
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: 1, replica: 1
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -616.818447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.818447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.799302 (E_RNA)
where:
Base-Base interactions energy: -447.663
where: short stacking energy: -177.123
Base-Backbone interact. energy: -0.002
local terms energy: -170.134356
where:
bonds (distance) C4'-P energy: -32.102
bonds (distance) P-C4' energy: -29.447
flat angles C4'-P-C4' energy: -34.256
flat angles P-C4'-P energy: -24.813
tors. eta vs tors. theta energy: -49.515
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -604.967962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.967962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.192250 (E_RNA)
where:
Base-Base interactions energy: -435.588
where: short stacking energy: -173.064
Base-Backbone interact. energy: -0.281
local terms energy: -169.324007
where:
bonds (distance) C4'-P energy: -25.984
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -34.205
flat angles P-C4'-P energy: -28.324
tors. eta vs tors. theta energy: -50.626
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -600.650769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.650769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.754534 (E_RNA)
where:
Base-Base interactions energy: -439.211
where: short stacking energy: -167.864
Base-Backbone interact. energy: -0.002
local terms energy: -161.541606
where:
bonds (distance) C4'-P energy: -29.265
bonds (distance) P-C4' energy: -23.804
flat angles C4'-P-C4' energy: -31.836
flat angles P-C4'-P energy: -26.059
tors. eta vs tors. theta energy: -50.578
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -586.327701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.327701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.493369 (E_RNA)
where:
Base-Base interactions energy: -442.459
where: short stacking energy: -167.009
Base-Backbone interact. energy: -0.008
local terms energy: -144.026069
where:
bonds (distance) C4'-P energy: -16.044
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -32.507
flat angles P-C4'-P energy: -21.697
tors. eta vs tors. theta energy: -47.933
Dist. restrs. and SS energy: 0.166 (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: 10
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -590.228244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.228244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.454590 (E_RNA)
where:
Base-Base interactions energy: -438.618
where: short stacking energy: -168.179
Base-Backbone interact. energy: -0.028
local terms energy: -151.808815
where:
bonds (distance) C4'-P energy: -24.015
bonds (distance) P-C4' energy: -19.887
flat angles C4'-P-C4' energy: -34.360
flat angles P-C4'-P energy: -23.132
tors. eta vs tors. theta energy: -50.415
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -580.397288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.397288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.955487 (E_RNA)
where:
Base-Base interactions energy: -426.507
where: short stacking energy: -160.081
Base-Backbone interact. energy: -0.002
local terms energy: -154.446785
where:
bonds (distance) C4'-P energy: -28.717
bonds (distance) P-C4' energy: -22.999
flat angles C4'-P-C4' energy: -30.314
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -51.418
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: 7, replica: 3
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -580.132468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.132468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.584918 (E_RNA)
where:
Base-Base interactions energy: -436.610
where: short stacking energy: -163.797
Base-Backbone interact. energy: -0.206
local terms energy: -144.093673
where:
bonds (distance) C4'-P energy: -19.943
bonds (distance) P-C4' energy: -18.454
flat angles C4'-P-C4' energy: -34.030
flat angles P-C4'-P energy: -22.541
tors. eta vs tors. theta energy: -49.126
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -565.265299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.265299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.001789 (E_RNA)
where:
Base-Base interactions energy: -417.215
where: short stacking energy: -160.546
Base-Backbone interact. energy: -0.043
local terms energy: -148.743901
where:
bonds (distance) C4'-P energy: -26.100
bonds (distance) P-C4' energy: -21.925
flat angles C4'-P-C4' energy: -30.799
flat angles P-C4'-P energy: -21.876
tors. eta vs tors. theta energy: -48.045
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: 9, replica: 7
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -519.294249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.294249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.394665 (E_RNA)
where:
Base-Base interactions energy: -402.080
where: short stacking energy: -150.642
Base-Backbone interact. energy: 0.066
local terms energy: -118.381032
where:
bonds (distance) C4'-P energy: -24.716
bonds (distance) P-C4' energy: -15.081
flat angles C4'-P-C4' energy: -25.378
flat angles P-C4'-P energy: -16.359
tors. eta vs tors. theta energy: -36.848
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -516.569369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.569369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.219634 (E_RNA)
where:
Base-Base interactions energy: -391.376
where: short stacking energy: -144.282
Base-Backbone interact. energy: 2.175
local terms energy: -128.018491
where:
bonds (distance) C4'-P energy: -18.314
bonds (distance) P-C4' energy: -21.929
flat angles C4'-P-C4' energy: -25.822
flat angles P-C4'-P energy: -19.949
tors. eta vs tors. theta energy: -42.005
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: 1, replica: 2
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -607.202403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.202403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.355957 (E_RNA)
where:
Base-Base interactions energy: -443.868
where: short stacking energy: -166.443
Base-Backbone interact. energy: -0.007
local terms energy: -163.481204
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -31.272
flat angles C4'-P-C4' energy: -28.889
flat angles P-C4'-P energy: -25.466
tors. eta vs tors. theta energy: -49.989
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -605.174617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.174617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.644507 (E_RNA)
where:
Base-Base interactions energy: -447.949
where: short stacking energy: -171.983
Base-Backbone interact. energy: -0.157
local terms energy: -157.538546
where:
bonds (distance) C4'-P energy: -26.129
bonds (distance) P-C4' energy: -26.903
flat angles C4'-P-C4' energy: -29.460
flat angles P-C4'-P energy: -25.537
tors. eta vs tors. theta energy: -49.510
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -597.971095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.971095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.256033 (E_RNA)
where:
Base-Base interactions energy: -432.022
where: short stacking energy: -167.515
Base-Backbone interact. energy: -0.044
local terms energy: -166.189664
where:
bonds (distance) C4'-P energy: -28.611
bonds (distance) P-C4' energy: -30.278
flat angles C4'-P-C4' energy: -36.390
flat angles P-C4'-P energy: -21.572
tors. eta vs tors. theta energy: -49.338
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -595.542131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.542131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.912580 (E_RNA)
where:
Base-Base interactions energy: -432.212
where: short stacking energy: -167.189
Base-Backbone interact. energy: -0.000
local terms energy: -163.700790
where:
bonds (distance) C4'-P energy: -21.300
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -32.182
flat angles P-C4'-P energy: -29.252
tors. eta vs tors. theta energy: -52.642
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -592.607265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.607265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.015807 (E_RNA)
where:
Base-Base interactions energy: -434.549
where: short stacking energy: -170.774
Base-Backbone interact. energy: -0.278
local terms energy: -158.189138
where:
bonds (distance) C4'-P energy: -27.344
bonds (distance) P-C4' energy: -24.657
flat angles C4'-P-C4' energy: -33.979
flat angles P-C4'-P energy: -24.272
tors. eta vs tors. theta energy: -47.936
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -580.734689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.734689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.915395 (E_RNA)
where:
Base-Base interactions energy: -422.793
where: short stacking energy: -159.935
Base-Backbone interact. energy: -0.239
local terms energy: -157.882499
where:
bonds (distance) C4'-P energy: -21.889
bonds (distance) P-C4' energy: -29.091
flat angles C4'-P-C4' energy: -34.350
flat angles P-C4'-P energy: -23.863
tors. eta vs tors. theta energy: -48.690
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -580.102010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.102010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.221051 (E_RNA)
where:
Base-Base interactions energy: -425.595
where: short stacking energy: -161.564
Base-Backbone interact. energy: -0.001
local terms energy: -154.624973
where:
bonds (distance) C4'-P energy: -21.933
bonds (distance) P-C4' energy: -27.656
flat angles C4'-P-C4' energy: -33.752
flat angles P-C4'-P energy: -20.294
tors. eta vs tors. theta energy: -50.991
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -571.157230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.157230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.749333 (E_RNA)
where:
Base-Base interactions energy: -422.036
where: short stacking energy: -158.011
Base-Backbone interact. energy: -0.035
local terms energy: -150.484175
where:
bonds (distance) C4'-P energy: -19.866
bonds (distance) P-C4' energy: -31.900
flat angles C4'-P-C4' energy: -28.480
flat angles P-C4'-P energy: -18.783
tors. eta vs tors. theta energy: -51.456
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -506.333431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.333431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.776433 (E_RNA)
where:
Base-Base interactions energy: -372.504
where: short stacking energy: -133.874
Base-Backbone interact. energy: -0.671
local terms energy: -135.602371
where:
bonds (distance) C4'-P energy: -21.577
bonds (distance) P-C4' energy: -25.666
flat angles C4'-P-C4' energy: -27.087
flat angles P-C4'-P energy: -22.263
tors. eta vs tors. theta energy: -39.010
Dist. restrs. and SS energy: 2.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -512.949790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.949790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.362090 (E_RNA)
where:
Base-Base interactions energy: -392.044
where: short stacking energy: -146.194
Base-Backbone interact. energy: 1.417
local terms energy: -123.734654
where:
bonds (distance) C4'-P energy: -25.898
bonds (distance) P-C4' energy: -20.728
flat angles C4'-P-C4' energy: -25.080
flat angles P-C4'-P energy: -16.463
tors. eta vs tors. theta energy: -35.566
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: 1, replica: 2
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -613.853850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.853850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.168010 (E_RNA)
where:
Base-Base interactions energy: -445.549
where: short stacking energy: -170.220
Base-Backbone interact. energy: -0.001
local terms energy: -168.618233
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -26.910
flat angles C4'-P-C4' energy: -34.049
flat angles P-C4'-P energy: -27.499
tors. eta vs tors. theta energy: -49.544
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -607.696456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.696456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.856518 (E_RNA)
where:
Base-Base interactions energy: -445.596
where: short stacking energy: -169.867
Base-Backbone interact. energy: -0.001
local terms energy: -162.258979
where:
bonds (distance) C4'-P energy: -24.247
bonds (distance) P-C4' energy: -29.336
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -25.625
tors. eta vs tors. theta energy: -51.527
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -592.282425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.282425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.752087 (E_RNA)
where:
Base-Base interactions energy: -441.134
where: short stacking energy: -166.024
Base-Backbone interact. energy: -0.472
local terms energy: -151.146512
where:
bonds (distance) C4'-P energy: -27.310
bonds (distance) P-C4' energy: -26.654
flat angles C4'-P-C4' energy: -30.090
flat angles P-C4'-P energy: -18.042
tors. eta vs tors. theta energy: -49.051
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -595.690746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.690746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.986565 (E_RNA)
where:
Base-Base interactions energy: -433.331
where: short stacking energy: -165.821
Base-Backbone interact. energy: -0.300
local terms energy: -162.355809
where:
bonds (distance) C4'-P energy: -29.295
bonds (distance) P-C4' energy: -29.985
flat angles C4'-P-C4' energy: -32.795
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -47.409
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: 5, replica: 9
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -593.142876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.142876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.352276 (E_RNA)
where:
Base-Base interactions energy: -433.178
where: short stacking energy: -167.211
Base-Backbone interact. energy: -0.000
local terms energy: -160.173757
where:
bonds (distance) C4'-P energy: -23.908
bonds (distance) P-C4' energy: -29.219
flat angles C4'-P-C4' energy: -31.699
flat angles P-C4'-P energy: -26.253
tors. eta vs tors. theta energy: -49.096
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -585.626899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.626899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.938901 (E_RNA)
where:
Base-Base interactions energy: -433.578
where: short stacking energy: -164.883
Base-Backbone interact. energy: -0.197
local terms energy: -152.163935
where:
bonds (distance) C4'-P energy: -23.443
bonds (distance) P-C4' energy: -21.662
flat angles C4'-P-C4' energy: -30.921
flat angles P-C4'-P energy: -26.514
tors. eta vs tors. theta energy: -49.624
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -581.901975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.901975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.144790 (E_RNA)
where:
Base-Base interactions energy: -422.633
where: short stacking energy: -161.258
Base-Backbone interact. energy: -0.421
local terms energy: -159.091099
where:
bonds (distance) C4'-P energy: -25.933
bonds (distance) P-C4' energy: -27.094
flat angles C4'-P-C4' energy: -30.104
flat angles P-C4'-P energy: -26.313
tors. eta vs tors. theta energy: -49.647
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -566.073883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.073883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.653212 (E_RNA)
where:
Base-Base interactions energy: -420.759
where: short stacking energy: -165.430
Base-Backbone interact. energy: -0.002
local terms energy: -146.472824
where:
bonds (distance) C4'-P energy: -24.434
bonds (distance) P-C4' energy: -28.078
flat angles C4'-P-C4' energy: -25.878
flat angles P-C4'-P energy: -18.754
tors. eta vs tors. theta energy: -49.329
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -502.618532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.618532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.364883 (E_RNA)
where:
Base-Base interactions energy: -374.294
where: short stacking energy: -133.893
Base-Backbone interact. energy: 2.003
local terms energy: -131.073866
where:
bonds (distance) C4'-P energy: -27.900
bonds (distance) P-C4' energy: -19.416
flat angles C4'-P-C4' energy: -27.515
flat angles P-C4'-P energy: -16.111
tors. eta vs tors. theta energy: -40.133
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -483.327253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.327253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.426695 (E_RNA)
where:
Base-Base interactions energy: -351.559
where: short stacking energy: -125.674
Base-Backbone interact. energy: -0.504
local terms energy: -133.363096
where:
bonds (distance) C4'-P energy: -21.955
bonds (distance) P-C4' energy: -25.366
flat angles C4'-P-C4' energy: -27.798
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -35.826
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -618.731671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.731671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.767966 (E_RNA)
where:
Base-Base interactions energy: -458.936
where: short stacking energy: -178.027
Base-Backbone interact. energy: -0.158
local terms energy: -159.673853
where:
bonds (distance) C4'-P energy: -23.714
bonds (distance) P-C4' energy: -26.274
flat angles C4'-P-C4' energy: -33.620
flat angles P-C4'-P energy: -25.892
tors. eta vs tors. theta energy: -50.174
Dist. restrs. and SS energy: 0.036 (S_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: 234
Temperature: 0.950000
Total energy: -600.915478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.915478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.288062 (E_RNA)
where:
Base-Base interactions energy: -448.812
where: short stacking energy: -169.703
Base-Backbone interact. energy: -0.212
local terms energy: -152.264418
where:
bonds (distance) C4'-P energy: -27.001
bonds (distance) P-C4' energy: -26.293
flat angles C4'-P-C4' energy: -29.441
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -47.271
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -617.386387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.386387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.491763 (E_RNA)
where:
Base-Base interactions energy: -445.176
where: short stacking energy: -166.649
Base-Backbone interact. energy: -0.238
local terms energy: -172.077882
where:
bonds (distance) C4'-P energy: -29.574
bonds (distance) P-C4' energy: -33.443
flat angles C4'-P-C4' energy: -34.502
flat angles P-C4'-P energy: -25.449
tors. eta vs tors. theta energy: -49.110
Dist. restrs. and SS energy: 0.105 (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: 5
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -593.285180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.285180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.368550 (E_RNA)
where:
Base-Base interactions energy: -431.208
where: short stacking energy: -168.161
Base-Backbone interact. energy: -0.003
local terms energy: -162.157673
where:
bonds (distance) C4'-P energy: -22.545
bonds (distance) P-C4' energy: -31.086
flat angles C4'-P-C4' energy: -34.108
flat angles P-C4'-P energy: -21.940
tors. eta vs tors. theta energy: -52.479
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -593.358465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.358465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.559720 (E_RNA)
where:
Base-Base interactions energy: -436.867
where: short stacking energy: -159.684
Base-Backbone interact. energy: -0.005
local terms energy: -156.688045
where:
bonds (distance) C4'-P energy: -25.485
bonds (distance) P-C4' energy: -26.870
flat angles C4'-P-C4' energy: -32.430
flat angles P-C4'-P energy: -23.162
tors. eta vs tors. theta energy: -48.742
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -591.124721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.124721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.592894 (E_RNA)
where:
Base-Base interactions energy: -436.334
where: short stacking energy: -164.997
Base-Backbone interact. energy: -0.007
local terms energy: -155.251354
where:
bonds (distance) C4'-P energy: -22.269
bonds (distance) P-C4' energy: -29.757
flat angles C4'-P-C4' energy: -31.678
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -50.160
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -569.658656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.658656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.125157 (E_RNA)
where:
Base-Base interactions energy: -422.103
where: short stacking energy: -166.068
Base-Backbone interact. energy: -0.003
local terms energy: -148.019461
where:
bonds (distance) C4'-P energy: -23.755
bonds (distance) P-C4' energy: -29.907
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -14.194
tors. eta vs tors. theta energy: -50.214
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: 8, replica: 3
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -570.947450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.947450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.083299 (E_RNA)
where:
Base-Base interactions energy: -424.263
where: short stacking energy: -156.981
Base-Backbone interact. energy: -0.001
local terms energy: -147.120053
where:
bonds (distance) C4'-P energy: -19.552
bonds (distance) P-C4' energy: -28.855
flat angles C4'-P-C4' energy: -29.628
flat angles P-C4'-P energy: -20.625
tors. eta vs tors. theta energy: -48.460
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -502.813784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.813784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.450982 (E_RNA)
where:
Base-Base interactions energy: -378.563
where: short stacking energy: -141.752
Base-Backbone interact. energy: -0.777
local terms energy: -129.111579
where:
bonds (distance) C4'-P energy: -25.358
bonds (distance) P-C4' energy: -23.393
flat angles C4'-P-C4' energy: -27.023
flat angles P-C4'-P energy: -15.593
tors. eta vs tors. theta energy: -37.744
Dist. restrs. and SS energy: 5.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -475.754198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.754198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.378093 (E_RNA)
where:
Base-Base interactions energy: -359.074
where: short stacking energy: -137.253
Base-Backbone interact. energy: -0.436
local terms energy: -119.867855
where:
bonds (distance) C4'-P energy: -22.636
bonds (distance) P-C4' energy: -27.426
flat angles C4'-P-C4' energy: -25.776
flat angles P-C4'-P energy: -7.783
tors. eta vs tors. theta energy: -36.246
Dist. restrs. and SS energy: 3.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -609.448561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.448561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.979711 (E_RNA)
where:
Base-Base interactions energy: -443.531
where: short stacking energy: -166.745
Base-Backbone interact. energy: -0.007
local terms energy: -166.442426
where:
bonds (distance) C4'-P energy: -28.175
bonds (distance) P-C4' energy: -32.799
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -21.882
tors. eta vs tors. theta energy: -51.441
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: 2, replica: 10
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -599.170970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.170970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.486463 (E_RNA)
where:
Base-Base interactions energy: -441.434
where: short stacking energy: -167.803
Base-Backbone interact. energy: -0.766
local terms energy: -157.286234
where:
bonds (distance) C4'-P energy: -25.956
bonds (distance) P-C4' energy: -31.579
flat angles C4'-P-C4' energy: -32.564
flat angles P-C4'-P energy: -20.990
tors. eta vs tors. theta energy: -46.197
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -608.550321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.550321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.883276 (E_RNA)
where:
Base-Base interactions energy: -447.599
where: short stacking energy: -171.474
Base-Backbone interact. energy: -0.242
local terms energy: -161.041643
where:
bonds (distance) C4'-P energy: -28.375
bonds (distance) P-C4' energy: -24.667
flat angles C4'-P-C4' energy: -33.473
flat angles P-C4'-P energy: -23.586
tors. eta vs tors. theta energy: -50.941
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -600.829571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.829571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.271664 (E_RNA)
where:
Base-Base interactions energy: -443.955
where: short stacking energy: -172.037
Base-Backbone interact. energy: -0.017
local terms energy: -157.299885
where:
bonds (distance) C4'-P energy: -24.778
bonds (distance) P-C4' energy: -22.793
flat angles C4'-P-C4' energy: -32.197
flat angles P-C4'-P energy: -26.822
tors. eta vs tors. theta energy: -50.711
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: 5, replica: 8
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -588.902264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.902264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.470148 (E_RNA)
where:
Base-Base interactions energy: -435.343
where: short stacking energy: -172.153
Base-Backbone interact. energy: -0.575
local terms energy: -153.552549
where:
bonds (distance) C4'-P energy: -27.306
bonds (distance) P-C4' energy: -24.386
flat angles C4'-P-C4' energy: -32.697
flat angles P-C4'-P energy: -18.928
tors. eta vs tors. theta energy: -50.236
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -577.465831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.465831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.953368 (E_RNA)
where:
Base-Base interactions energy: -417.857
where: short stacking energy: -162.383
Base-Backbone interact. energy: -0.026
local terms energy: -160.070711
where:
bonds (distance) C4'-P energy: -31.286
bonds (distance) P-C4' energy: -24.575
flat angles C4'-P-C4' energy: -31.650
flat angles P-C4'-P energy: -22.630
tors. eta vs tors. theta energy: -49.930
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -574.678675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.678675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.029860 (E_RNA)
where:
Base-Base interactions energy: -420.469
where: short stacking energy: -159.701
Base-Backbone interact. energy: -0.041
local terms energy: -154.519591
where:
bonds (distance) C4'-P energy: -28.126
bonds (distance) P-C4' energy: -24.974
flat angles C4'-P-C4' energy: -29.955
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -49.008
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -568.329982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.329982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.612468 (E_RNA)
where:
Base-Base interactions energy: -426.059
where: short stacking energy: -160.557
Base-Backbone interact. energy: -0.045
local terms energy: -142.509194
where:
bonds (distance) C4'-P energy: -18.349
bonds (distance) P-C4' energy: -21.292
flat angles C4'-P-C4' energy: -32.304
flat angles P-C4'-P energy: -21.160
tors. eta vs tors. theta energy: -49.405
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -523.235931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.235931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.615068 (E_RNA)
where:
Base-Base interactions energy: -401.932
where: short stacking energy: -148.576
Base-Backbone interact. energy: 1.807
local terms energy: -123.489593
where:
bonds (distance) C4'-P energy: -18.273
bonds (distance) P-C4' energy: -18.427
flat angles C4'-P-C4' energy: -26.394
flat angles P-C4'-P energy: -19.852
tors. eta vs tors. theta energy: -40.543
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: 10, replica: 7
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -487.936714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.936714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.155585 (E_RNA)
where:
Base-Base interactions energy: -362.250
where: short stacking energy: -128.697
Base-Backbone interact. energy: -0.975
local terms energy: -128.930714
where:
bonds (distance) C4'-P energy: -25.246
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -20.684
flat angles P-C4'-P energy: -17.398
tors. eta vs tors. theta energy: -36.566
Dist. restrs. and SS energy: 4.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -608.950612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.950612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.027792 (E_RNA)
where:
Base-Base interactions energy: -441.631
where: short stacking energy: -167.918
Base-Backbone interact. energy: -0.004
local terms energy: -167.392881
where:
bonds (distance) C4'-P energy: -29.203
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -32.984
flat angles P-C4'-P energy: -25.482
tors. eta vs tors. theta energy: -51.025
Dist. restrs. and SS energy: 0.077 (S_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: 236
Temperature: 0.950000
Total energy: -604.261923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.261923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.496620 (E_RNA)
where:
Base-Base interactions energy: -437.134
where: short stacking energy: -169.347
Base-Backbone interact. energy: -0.618
local terms energy: -166.745271
where:
bonds (distance) C4'-P energy: -28.324
bonds (distance) P-C4' energy: -28.203
flat angles C4'-P-C4' energy: -35.450
flat angles P-C4'-P energy: -25.110
tors. eta vs tors. theta energy: -49.659
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -598.362867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.362867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.689618 (E_RNA)
where:
Base-Base interactions energy: -432.725
where: short stacking energy: -162.321
Base-Backbone interact. energy: 0.493
local terms energy: -166.456647
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -30.521
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -26.824
tors. eta vs tors. theta energy: -51.124
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -596.964348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.964348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.334340 (E_RNA)
where:
Base-Base interactions energy: -450.693
where: short stacking energy: -173.228
Base-Backbone interact. energy: -0.000
local terms energy: -147.068518
where:
bonds (distance) C4'-P energy: -18.406
bonds (distance) P-C4' energy: -25.210
flat angles C4'-P-C4' energy: -29.475
flat angles P-C4'-P energy: -23.299
tors. eta vs tors. theta energy: -50.680
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -591.645229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.645229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.082704 (E_RNA)
where:
Base-Base interactions energy: -431.676
where: short stacking energy: -161.798
Base-Backbone interact. energy: -0.123
local terms energy: -160.283613
where:
bonds (distance) C4'-P energy: -27.908
bonds (distance) P-C4' energy: -25.263
flat angles C4'-P-C4' energy: -34.339
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -50.683
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: 6, replica: 8
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -578.719734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.719734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.893824 (E_RNA)
where:
Base-Base interactions energy: -434.483
where: short stacking energy: -162.852
Base-Backbone interact. energy: -0.001
local terms energy: -144.410042
where:
bonds (distance) C4'-P energy: -18.197
bonds (distance) P-C4' energy: -26.022
flat angles C4'-P-C4' energy: -27.296
flat angles P-C4'-P energy: -25.060
tors. eta vs tors. theta energy: -47.835
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -576.059670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.059670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.636226 (E_RNA)
where:
Base-Base interactions energy: -420.983
where: short stacking energy: -162.286
Base-Backbone interact. energy: -0.043
local terms energy: -155.610178
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -23.501
flat angles C4'-P-C4' energy: -33.727
flat angles P-C4'-P energy: -22.747
tors. eta vs tors. theta energy: -49.172
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -573.328575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.328575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.368381 (E_RNA)
where:
Base-Base interactions energy: -429.703
where: short stacking energy: -163.619
Base-Backbone interact. energy: -0.000
local terms energy: -145.282264
where:
bonds (distance) C4'-P energy: -24.464
bonds (distance) P-C4' energy: -14.703
flat angles C4'-P-C4' energy: -31.806
flat angles P-C4'-P energy: -25.403
tors. eta vs tors. theta energy: -48.907
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -510.028543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.028543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.889857 (E_RNA)
where:
Base-Base interactions energy: -376.787
where: short stacking energy: -128.437
Base-Backbone interact. energy: -0.359
local terms energy: -135.744084
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -26.386
flat angles C4'-P-C4' energy: -26.769
flat angles P-C4'-P energy: -21.390
tors. eta vs tors. theta energy: -34.340
Dist. restrs. and SS energy: 2.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -482.104177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.104177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.702623 (E_RNA)
where:
Base-Base interactions energy: -360.957
where: short stacking energy: -132.216
Base-Backbone interact. energy: 0.928
local terms energy: -127.673504
where:
bonds (distance) C4'-P energy: -22.164
bonds (distance) P-C4' energy: -27.232
flat angles C4'-P-C4' energy: -21.762
flat angles P-C4'-P energy: -18.187
tors. eta vs tors. theta energy: -38.328
Dist. restrs. and SS energy: 5.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -613.363864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.363864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.669748 (E_RNA)
where:
Base-Base interactions energy: -449.052
where: short stacking energy: -172.874
Base-Backbone interact. energy: -0.159
local terms energy: -164.459292
where:
bonds (distance) C4'-P energy: -26.763
bonds (distance) P-C4' energy: -31.257
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -26.169
tors. eta vs tors. theta energy: -48.939
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: 2, replica: 5
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -607.695195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.695195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.368782 (E_RNA)
where:
Base-Base interactions energy: -440.723
where: short stacking energy: -168.733
Base-Backbone interact. energy: 0.568
local terms energy: -168.213310
where:
bonds (distance) C4'-P energy: -28.348
bonds (distance) P-C4' energy: -30.612
flat angles C4'-P-C4' energy: -34.418
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -50.683
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: 3, replica: 10
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -592.234825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.234825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.319768 (E_RNA)
where:
Base-Base interactions energy: -431.497
where: short stacking energy: -163.929
Base-Backbone interact. energy: -0.010
local terms energy: -160.812968
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -30.065
flat angles C4'-P-C4' energy: -33.215
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -51.179
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -597.523342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.523342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.766014 (E_RNA)
where:
Base-Base interactions energy: -436.723
where: short stacking energy: -164.609
Base-Backbone interact. energy: -0.201
local terms energy: -160.841777
where:
bonds (distance) C4'-P energy: -26.297
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -23.272
tors. eta vs tors. theta energy: -49.583
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -582.816004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.816004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.199012 (E_RNA)
where:
Base-Base interactions energy: -435.653
where: short stacking energy: -170.709
Base-Backbone interact. energy: -0.044
local terms energy: -148.263996
where:
bonds (distance) C4'-P energy: -15.905
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -33.631
flat angles P-C4'-P energy: -22.521
tors. eta vs tors. theta energy: -48.956
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -585.715212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.715212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.287786 (E_RNA)
where:
Base-Base interactions energy: -437.289
where: short stacking energy: -170.461
Base-Backbone interact. energy: -0.001
local terms energy: -148.998124
where:
bonds (distance) C4'-P energy: -24.019
bonds (distance) P-C4' energy: -22.088
flat angles C4'-P-C4' energy: -29.760
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -49.620
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: 7, replica: 8
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -580.199510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.199510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.320203 (E_RNA)
where:
Base-Base interactions energy: -424.223
where: short stacking energy: -163.743
Base-Backbone interact. energy: -0.001
local terms energy: -156.096650
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -22.058
tors. eta vs tors. theta energy: -49.891
Dist. restrs. and SS energy: 0.121 (S_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: 237
Temperature: 1.250000
Total energy: -558.489646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.489646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.753151 (E_RNA)
where:
Base-Base interactions energy: -413.140
where: short stacking energy: -152.389
Base-Backbone interact. energy: -0.001
local terms energy: -145.611619
where:
bonds (distance) C4'-P energy: -27.063
bonds (distance) P-C4' energy: -18.766
flat angles C4'-P-C4' energy: -30.309
flat angles P-C4'-P energy: -21.049
tors. eta vs tors. theta energy: -48.425
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -515.874512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.874512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.010402 (E_RNA)
where:
Base-Base interactions energy: -393.212
where: short stacking energy: -138.555
Base-Backbone interact. energy: 0.272
local terms energy: -123.070225
where:
bonds (distance) C4'-P energy: -15.074
bonds (distance) P-C4' energy: -24.327
flat angles C4'-P-C4' energy: -26.900
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -34.767
Dist. restrs. and SS energy: 0.136 (S_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: -479.948528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.948528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.510568 (E_RNA)
where:
Base-Base interactions energy: -353.499
where: short stacking energy: -129.252
Base-Backbone interact. energy: 0.871
local terms energy: -131.883058
where:
bonds (distance) C4'-P energy: -14.603
bonds (distance) P-C4' energy: -28.588
flat angles C4'-P-C4' energy: -29.332
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -35.850
Dist. restrs. and SS energy: 4.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -619.953725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.953725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.070213 (E_RNA)
where:
Base-Base interactions energy: -447.756
where: short stacking energy: -171.717
Base-Backbone interact. energy: -0.812
local terms energy: -171.502172
where:
bonds (distance) C4'-P energy: -27.878
bonds (distance) P-C4' energy: -29.729
flat angles C4'-P-C4' energy: -37.474
flat angles P-C4'-P energy: -25.857
tors. eta vs tors. theta energy: -50.564
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -618.076339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.076339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.120091 (E_RNA)
where:
Base-Base interactions energy: -454.094
where: short stacking energy: -173.677
Base-Backbone interact. energy: -0.011
local terms energy: -164.015794
where:
bonds (distance) C4'-P energy: -27.657
bonds (distance) P-C4' energy: -29.740
flat angles C4'-P-C4' energy: -33.437
flat angles P-C4'-P energy: -23.506
tors. eta vs tors. theta energy: -49.676
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -606.947791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.947791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.091755 (E_RNA)
where:
Base-Base interactions energy: -446.578
where: short stacking energy: -171.843
Base-Backbone interact. energy: -0.621
local terms energy: -159.892564
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -26.831
flat angles C4'-P-C4' energy: -34.184
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -51.238
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -589.863621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.863621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.163605 (E_RNA)
where:
Base-Base interactions energy: -434.784
where: short stacking energy: -165.708
Base-Backbone interact. energy: -0.019
local terms energy: -155.360967
where:
bonds (distance) C4'-P energy: -26.508
bonds (distance) P-C4' energy: -29.212
flat angles C4'-P-C4' energy: -31.601
flat angles P-C4'-P energy: -20.399
tors. eta vs tors. theta energy: -47.641
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -577.866114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.866114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.126932 (E_RNA)
where:
Base-Base interactions energy: -427.203
where: short stacking energy: -160.710
Base-Backbone interact. energy: -0.038
local terms energy: -150.886317
where:
bonds (distance) C4'-P energy: -24.477
bonds (distance) P-C4' energy: -25.409
flat angles C4'-P-C4' energy: -33.932
flat angles P-C4'-P energy: -16.540
tors. eta vs tors. theta energy: -50.528
Dist. restrs. and SS energy: 0.261 (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: 2
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -568.241392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.241392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.439362 (E_RNA)
where:
Base-Base interactions energy: -428.734
where: short stacking energy: -166.348
Base-Backbone interact. energy: -0.001
local terms energy: -141.188510
where:
bonds (distance) C4'-P energy: -23.184
bonds (distance) P-C4' energy: -15.809
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -49.958
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -581.840480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.840480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.228137 (E_RNA)
where:
Base-Base interactions energy: -425.159
where: short stacking energy: -161.613
Base-Backbone interact. energy: -0.002
local terms energy: -157.067907
where:
bonds (distance) C4'-P energy: -22.774
bonds (distance) P-C4' energy: -30.466
flat angles C4'-P-C4' energy: -34.434
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: -48.242
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -563.852830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.852830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.219929 (E_RNA)
where:
Base-Base interactions energy: -418.112
where: short stacking energy: -152.647
Base-Backbone interact. energy: -0.001
local terms energy: -146.106313
where:
bonds (distance) C4'-P energy: -23.309
bonds (distance) P-C4' energy: -27.127
flat angles C4'-P-C4' energy: -23.421
flat angles P-C4'-P energy: -25.451
tors. eta vs tors. theta energy: -46.798
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: 9, replica: 7
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -502.464855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.464855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.297367 (E_RNA)
where:
Base-Base interactions energy: -368.175
where: short stacking energy: -135.479
Base-Backbone interact. energy: -0.132
local terms energy: -137.991017
where:
bonds (distance) C4'-P energy: -24.413
bonds (distance) P-C4' energy: -22.191
flat angles C4'-P-C4' energy: -27.348
flat angles P-C4'-P energy: -22.186
tors. eta vs tors. theta energy: -41.853
Dist. restrs. and SS energy: 3.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -490.678884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.678884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.566745 (E_RNA)
where:
Base-Base interactions energy: -371.272
where: short stacking energy: -134.109
Base-Backbone interact. energy: -0.457
local terms energy: -121.837730
where:
bonds (distance) C4'-P energy: -26.009
bonds (distance) P-C4' energy: -14.838
flat angles C4'-P-C4' energy: -25.509
flat angles P-C4'-P energy: -16.479
tors. eta vs tors. theta energy: -39.003
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: 1
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -608.608378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.608378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.684411 (E_RNA)
where:
Base-Base interactions energy: -441.566
where: short stacking energy: -164.229
Base-Backbone interact. energy: -0.002
local terms energy: -167.116381
where:
bonds (distance) C4'-P energy: -24.460
bonds (distance) P-C4' energy: -31.890
flat angles C4'-P-C4' energy: -33.625
flat angles P-C4'-P energy: -26.339
tors. eta vs tors. theta energy: -50.803
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -608.215249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.215249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.396120 (E_RNA)
where:
Base-Base interactions energy: -441.273
where: short stacking energy: -169.336
Base-Backbone interact. energy: -0.211
local terms energy: -166.911526
where:
bonds (distance) C4'-P energy: -26.084
bonds (distance) P-C4' energy: -30.514
flat angles C4'-P-C4' energy: -32.157
flat angles P-C4'-P energy: -27.165
tors. eta vs tors. theta energy: -50.991
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -604.010051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.010051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.199257 (E_RNA)
where:
Base-Base interactions energy: -437.217
where: short stacking energy: -167.031
Base-Backbone interact. energy: -0.006
local terms energy: -166.976427
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -32.111
flat angles C4'-P-C4' energy: -32.381
flat angles P-C4'-P energy: -23.877
tors. eta vs tors. theta energy: -52.708
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -588.206674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.206674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.416632 (E_RNA)
where:
Base-Base interactions energy: -435.655
where: short stacking energy: -165.961
Base-Backbone interact. energy: -0.004
local terms energy: -152.758350
where:
bonds (distance) C4'-P energy: -25.383
bonds (distance) P-C4' energy: -25.524
flat angles C4'-P-C4' energy: -32.033
flat angles P-C4'-P energy: -20.805
tors. eta vs tors. theta energy: -49.014
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -585.013556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.013556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.152533 (E_RNA)
where:
Base-Base interactions energy: -432.574
where: short stacking energy: -169.386
Base-Backbone interact. energy: -0.002
local terms energy: -152.576950
where:
bonds (distance) C4'-P energy: -22.852
bonds (distance) P-C4' energy: -19.217
flat angles C4'-P-C4' energy: -35.373
flat angles P-C4'-P energy: -25.316
tors. eta vs tors. theta energy: -49.818
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -581.028342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.028342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.253964 (E_RNA)
where:
Base-Base interactions energy: -425.363
where: short stacking energy: -160.773
Base-Backbone interact. energy: -0.001
local terms energy: -155.890570
where:
bonds (distance) C4'-P energy: -31.490
bonds (distance) P-C4' energy: -25.440
flat angles C4'-P-C4' energy: -28.755
flat angles P-C4'-P energy: -20.703
tors. eta vs tors. theta energy: -49.503
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -569.088190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.088190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.328217 (E_RNA)
where:
Base-Base interactions energy: -428.349
where: short stacking energy: -170.048
Base-Backbone interact. energy: -0.536
local terms energy: -140.443629
where:
bonds (distance) C4'-P energy: -25.750
bonds (distance) P-C4' energy: -18.384
flat angles C4'-P-C4' energy: -27.169
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -48.897
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -574.537027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.537027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.789097 (E_RNA)
where:
Base-Base interactions energy: -438.439
where: short stacking energy: -168.280
Base-Backbone interact. energy: -0.001
local terms energy: -136.349272
where:
bonds (distance) C4'-P energy: -22.124
bonds (distance) P-C4' energy: -22.908
flat angles C4'-P-C4' energy: -26.970
flat angles P-C4'-P energy: -16.151
tors. eta vs tors. theta energy: -48.196
Dist. restrs. and SS energy: 0.252 (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: 7
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -507.240377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.240377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.313360 (E_RNA)
where:
Base-Base interactions energy: -377.412
where: short stacking energy: -137.439
Base-Backbone interact. energy: -0.708
local terms energy: -132.193359
where:
bonds (distance) C4'-P energy: -20.231
bonds (distance) P-C4' energy: -27.105
flat angles C4'-P-C4' energy: -26.466
flat angles P-C4'-P energy: -18.221
tors. eta vs tors. theta energy: -40.170
Dist. restrs. and SS energy: 3.073 (S_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: -505.802231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.802231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.554193 (E_RNA)
where:
Base-Base interactions energy: -376.370
where: short stacking energy: -131.940
Base-Backbone interact. energy: -1.875
local terms energy: -128.309999
where:
bonds (distance) C4'-P energy: -22.015
bonds (distance) P-C4' energy: -23.524
flat angles C4'-P-C4' energy: -25.505
flat angles P-C4'-P energy: -20.505
tors. eta vs tors. theta energy: -36.760
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: 1
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -610.744037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.744037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.018725 (E_RNA)
where:
Base-Base interactions energy: -441.448
where: short stacking energy: -167.944
Base-Backbone interact. energy: -0.922
local terms energy: -168.648053
where:
bonds (distance) C4'-P energy: -30.643
bonds (distance) P-C4' energy: -27.915
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -26.802
tors. eta vs tors. theta energy: -51.065
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: 9
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -598.859030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.859030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.590014 (E_RNA)
where:
Base-Base interactions energy: -440.091
where: short stacking energy: -171.765
Base-Backbone interact. energy: -0.239
local terms energy: -159.259493
where:
bonds (distance) C4'-P energy: -22.129
bonds (distance) P-C4' energy: -32.697
flat angles C4'-P-C4' energy: -32.052
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -49.499
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: 3, replica: 5
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -601.280576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.280576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.575585 (E_RNA)
where:
Base-Base interactions energy: -434.204
where: short stacking energy: -166.315
Base-Backbone interact. energy: -0.003
local terms energy: -167.369426
where:
bonds (distance) C4'-P energy: -26.104
bonds (distance) P-C4' energy: -33.282
flat angles C4'-P-C4' energy: -32.095
flat angles P-C4'-P energy: -24.664
tors. eta vs tors. theta energy: -51.225
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -590.795351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.795351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.955716 (E_RNA)
where:
Base-Base interactions energy: -430.454
where: short stacking energy: -162.482
Base-Backbone interact. energy: -0.001
local terms energy: -160.500414
where:
bonds (distance) C4'-P energy: -25.080
bonds (distance) P-C4' energy: -29.022
flat angles C4'-P-C4' energy: -31.610
flat angles P-C4'-P energy: -23.020
tors. eta vs tors. theta energy: -51.768
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -588.564743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.564743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.816896 (E_RNA)
where:
Base-Base interactions energy: -434.541
where: short stacking energy: -168.326
Base-Backbone interact. energy: -0.002
local terms energy: -154.274001
where:
bonds (distance) C4'-P energy: -31.801
bonds (distance) P-C4' energy: -23.312
flat angles C4'-P-C4' energy: -30.744
flat angles P-C4'-P energy: -19.992
tors. eta vs tors. theta energy: -48.424
Dist. restrs. and SS energy: 0.252 (S_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: -576.410693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.410693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.813559 (E_RNA)
where:
Base-Base interactions energy: -414.635
where: short stacking energy: -149.272
Base-Backbone interact. energy: -0.001
local terms energy: -162.177364
where:
bonds (distance) C4'-P energy: -27.698
bonds (distance) P-C4' energy: -32.015
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -25.114
tors. eta vs tors. theta energy: -46.246
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -571.112031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.112031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.976856 (E_RNA)
where:
Base-Base interactions energy: -419.578
where: short stacking energy: -161.488
Base-Backbone interact. energy: -0.240
local terms energy: -152.158784
where:
bonds (distance) C4'-P energy: -26.464
bonds (distance) P-C4' energy: -27.424
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -21.618
tors. eta vs tors. theta energy: -48.176
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: 8, replica: 2
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -561.369283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.369283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.672383 (E_RNA)
where:
Base-Base interactions energy: -416.210
where: short stacking energy: -161.937
Base-Backbone interact. energy: -0.001
local terms energy: -145.460960
where:
bonds (distance) C4'-P energy: -23.954
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -28.564
flat angles P-C4'-P energy: -17.171
tors. eta vs tors. theta energy: -49.391
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -498.478343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.478343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.733857 (E_RNA)
where:
Base-Base interactions energy: -362.163
where: short stacking energy: -138.525
Base-Backbone interact. energy: 0.029
local terms energy: -138.599842
where:
bonds (distance) C4'-P energy: -21.373
bonds (distance) P-C4' energy: -27.340
flat angles C4'-P-C4' energy: -28.348
flat angles P-C4'-P energy: -22.803
tors. eta vs tors. theta energy: -38.735
Dist. restrs. and SS energy: 2.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -496.714937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.714937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.524624 (E_RNA)
where:
Base-Base interactions energy: -362.061
where: short stacking energy: -135.815
Base-Backbone interact. energy: -0.580
local terms energy: -135.883274
where:
bonds (distance) C4'-P energy: -23.329
bonds (distance) P-C4' energy: -29.023
flat angles C4'-P-C4' energy: -23.652
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -39.746
Dist. restrs. and SS energy: 1.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -615.628780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.628780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.708353 (E_RNA)
where:
Base-Base interactions energy: -452.811
where: short stacking energy: -173.210
Base-Backbone interact. energy: -0.001
local terms energy: -162.897187
where:
bonds (distance) C4'-P energy: -25.423
bonds (distance) P-C4' energy: -27.828
flat angles C4'-P-C4' energy: -33.300
flat angles P-C4'-P energy: -24.769
tors. eta vs tors. theta energy: -51.577
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -607.909146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.909146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.938325 (E_RNA)
where:
Base-Base interactions energy: -438.996
where: short stacking energy: -168.404
Base-Backbone interact. energy: -0.000
local terms energy: -168.941420
where:
bonds (distance) C4'-P energy: -32.583
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -24.795
tors. eta vs tors. theta energy: -50.018
Dist. restrs. and SS energy: 0.029 (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: 9
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -595.158650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.158650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.548949 (E_RNA)
where:
Base-Base interactions energy: -439.518
where: short stacking energy: -166.326
Base-Backbone interact. energy: -0.554
local terms energy: -155.477201
where:
bonds (distance) C4'-P energy: -22.227
bonds (distance) P-C4' energy: -26.329
flat angles C4'-P-C4' energy: -31.898
flat angles P-C4'-P energy: -26.989
tors. eta vs tors. theta energy: -48.035
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: 4, replica: 10
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -593.976733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.976733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.371372 (E_RNA)
where:
Base-Base interactions energy: -430.077
where: short stacking energy: -170.942
Base-Backbone interact. energy: -0.001
local terms energy: -164.293758
where:
bonds (distance) C4'-P energy: -28.839
bonds (distance) P-C4' energy: -29.740
flat angles C4'-P-C4' energy: -32.788
flat angles P-C4'-P energy: -24.683
tors. eta vs tors. theta energy: -48.243
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: 5, replica: 6
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -581.285240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.285240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.399686 (E_RNA)
where:
Base-Base interactions energy: -423.410
where: short stacking energy: -158.604
Base-Backbone interact. energy: -0.003
local terms energy: -157.987134
where:
bonds (distance) C4'-P energy: -29.138
bonds (distance) P-C4' energy: -31.689
flat angles C4'-P-C4' energy: -26.432
flat angles P-C4'-P energy: -21.552
tors. eta vs tors. theta energy: -49.177
Dist. restrs. and SS energy: 0.114 (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: 3
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -574.188307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.188307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.410471 (E_RNA)
where:
Base-Base interactions energy: -428.736
where: short stacking energy: -161.976
Base-Backbone interact. energy: -0.293
local terms energy: -145.381505
where:
bonds (distance) C4'-P energy: -28.975
bonds (distance) P-C4' energy: -22.705
flat angles C4'-P-C4' energy: -27.092
flat angles P-C4'-P energy: -18.688
tors. eta vs tors. theta energy: -47.921
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -576.157652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.157652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.696008 (E_RNA)
where:
Base-Base interactions energy: -422.305
where: short stacking energy: -165.459
Base-Backbone interact. energy: -0.001
local terms energy: -154.390554
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -26.954
flat angles C4'-P-C4' energy: -27.662
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -50.218
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -552.168996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.168996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.683323 (E_RNA)
where:
Base-Base interactions energy: -411.461
where: short stacking energy: -159.533
Base-Backbone interact. energy: -0.589
local terms energy: -141.633734
where:
bonds (distance) C4'-P energy: -20.969
bonds (distance) P-C4' energy: -24.247
flat angles C4'-P-C4' energy: -28.672
flat angles P-C4'-P energy: -21.127
tors. eta vs tors. theta energy: -46.618
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: 7
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -526.074321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.074321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.824445 (E_RNA)
where:
Base-Base interactions energy: -397.055
where: short stacking energy: -145.263
Base-Backbone interact. energy: -2.800
local terms energy: -126.970118
where:
bonds (distance) C4'-P energy: -17.679
bonds (distance) P-C4' energy: -23.199
flat angles C4'-P-C4' energy: -28.977
flat angles P-C4'-P energy: -18.527
tors. eta vs tors. theta energy: -38.588
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: 10, replica: 4
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -501.834092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.834092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.275342 (E_RNA)
where:
Base-Base interactions energy: -385.477
where: short stacking energy: -137.932
Base-Backbone interact. energy: -0.025
local terms energy: -117.773125
where:
bonds (distance) C4'-P energy: -20.280
bonds (distance) P-C4' energy: -19.714
flat angles C4'-P-C4' energy: -23.256
flat angles P-C4'-P energy: -17.258
tors. eta vs tors. theta energy: -37.265
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -614.946303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.946303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.035787 (E_RNA)
where:
Base-Base interactions energy: -444.250
where: short stacking energy: -173.217
Base-Backbone interact. energy: -0.124
local terms energy: -170.661413
where:
bonds (distance) C4'-P energy: -25.918
bonds (distance) P-C4' energy: -34.569
flat angles C4'-P-C4' energy: -35.254
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -50.882
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -606.580927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.580927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.878713 (E_RNA)
where:
Base-Base interactions energy: -438.408
where: short stacking energy: -165.246
Base-Backbone interact. energy: -0.419
local terms energy: -168.051142
where:
bonds (distance) C4'-P energy: -34.118
bonds (distance) P-C4' energy: -26.237
flat angles C4'-P-C4' energy: -29.785
flat angles P-C4'-P energy: -26.752
tors. eta vs tors. theta energy: -51.160
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -592.623557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.623557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.158852 (E_RNA)
where:
Base-Base interactions energy: -435.023
where: short stacking energy: -166.992
Base-Backbone interact. energy: -0.214
local terms energy: -157.921704
where:
bonds (distance) C4'-P energy: -25.825
bonds (distance) P-C4' energy: -29.432
flat angles C4'-P-C4' energy: -32.490
flat angles P-C4'-P energy: -23.143
tors. eta vs tors. theta energy: -47.032
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -599.498291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.498291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.599267 (E_RNA)
where:
Base-Base interactions energy: -433.969
where: short stacking energy: -168.515
Base-Backbone interact. energy: -0.280
local terms energy: -165.350320
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -31.446
flat angles C4'-P-C4' energy: -33.758
flat angles P-C4'-P energy: -26.056
tors. eta vs tors. theta energy: -49.142
Dist. restrs. and SS energy: 0.101 (S_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: 242
Temperature: 1.100000
Total energy: -581.813961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.813961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.497685 (E_RNA)
where:
Base-Base interactions energy: -429.596
where: short stacking energy: -167.467
Base-Backbone interact. energy: -0.012
local terms energy: -152.889942
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -26.572
flat angles C4'-P-C4' energy: -31.216
flat angles P-C4'-P energy: -20.849
tors. eta vs tors. theta energy: -49.746
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: 242
Temperature: 1.150000
Total energy: -585.338106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.338106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.539084 (E_RNA)
where:
Base-Base interactions energy: -437.476
where: short stacking energy: -167.070
Base-Backbone interact. energy: -0.001
local terms energy: -148.062139
where:
bonds (distance) C4'-P energy: -23.258
bonds (distance) P-C4' energy: -21.612
flat angles C4'-P-C4' energy: -31.869
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -47.656
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -565.547737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.547737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.107356 (E_RNA)
where:
Base-Base interactions energy: -424.137
where: short stacking energy: -160.419
Base-Backbone interact. energy: -0.020
local terms energy: -141.950219
where:
bonds (distance) C4'-P energy: -23.547
bonds (distance) P-C4' energy: -23.097
flat angles C4'-P-C4' energy: -28.000
flat angles P-C4'-P energy: -19.398
tors. eta vs tors. theta energy: -47.908
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: 8
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -577.349560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.349560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.589344 (E_RNA)
where:
Base-Base interactions energy: -434.052
where: short stacking energy: -165.407
Base-Backbone interact. energy: -0.001
local terms energy: -143.536054
where:
bonds (distance) C4'-P energy: -22.101
bonds (distance) P-C4' energy: -25.379
flat angles C4'-P-C4' energy: -25.545
flat angles P-C4'-P energy: -20.787
tors. eta vs tors. theta energy: -49.724
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -515.522961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.522961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.105029 (E_RNA)
where:
Base-Base interactions energy: -377.434
where: short stacking energy: -137.787
Base-Backbone interact. energy: -1.835
local terms energy: -136.836234
where:
bonds (distance) C4'-P energy: -23.350
bonds (distance) P-C4' energy: -23.084
flat angles C4'-P-C4' energy: -33.581
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -36.250
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -499.745158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.745158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.824653 (E_RNA)
where:
Base-Base interactions energy: -369.717
where: short stacking energy: -133.370
Base-Backbone interact. energy: -0.196
local terms energy: -130.911662
where:
bonds (distance) C4'-P energy: -33.512
bonds (distance) P-C4' energy: -23.161
flat angles C4'-P-C4' energy: -29.755
flat angles P-C4'-P energy: -8.479
tors. eta vs tors. theta energy: -36.004
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: 1, replica: 5
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -612.282201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.282201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.364914 (E_RNA)
where:
Base-Base interactions energy: -446.204
where: short stacking energy: -171.892
Base-Backbone interact. energy: 0.201
local terms energy: -166.362719
where:
bonds (distance) C4'-P energy: -26.162
bonds (distance) P-C4' energy: -31.495
flat angles C4'-P-C4' energy: -33.493
flat angles P-C4'-P energy: -24.789
tors. eta vs tors. theta energy: -50.424
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -605.003745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.003745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.316089 (E_RNA)
where:
Base-Base interactions energy: -439.662
where: short stacking energy: -168.853
Base-Backbone interact. energy: -0.000
local terms energy: -165.653774
where:
bonds (distance) C4'-P energy: -30.068
bonds (distance) P-C4' energy: -27.845
flat angles C4'-P-C4' energy: -32.064
flat angles P-C4'-P energy: -26.205
tors. eta vs tors. theta energy: -49.472
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -598.020944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.020944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.284685 (E_RNA)
where:
Base-Base interactions energy: -430.870
where: short stacking energy: -169.059
Base-Backbone interact. energy: -0.043
local terms energy: -167.371807
where:
bonds (distance) C4'-P energy: -31.798
bonds (distance) P-C4' energy: -28.342
flat angles C4'-P-C4' energy: -29.290
flat angles P-C4'-P energy: -25.744
tors. eta vs tors. theta energy: -52.197
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -590.366366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.366366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.471972 (E_RNA)
where:
Base-Base interactions energy: -437.819
where: short stacking energy: -164.300
Base-Backbone interact. energy: -0.022
local terms energy: -152.630675
where:
bonds (distance) C4'-P energy: -20.042
bonds (distance) P-C4' energy: -26.590
flat angles C4'-P-C4' energy: -33.097
flat angles P-C4'-P energy: -23.760
tors. eta vs tors. theta energy: -49.141
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -594.380695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.380695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.626325 (E_RNA)
where:
Base-Base interactions energy: -435.196
where: short stacking energy: -162.137
Base-Backbone interact. energy: -0.412
local terms energy: -159.018481
where:
bonds (distance) C4'-P energy: -22.564
bonds (distance) P-C4' energy: -27.147
flat angles C4'-P-C4' energy: -33.209
flat angles P-C4'-P energy: -25.691
tors. eta vs tors. theta energy: -50.408
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -581.633384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.633384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.002430 (E_RNA)
where:
Base-Base interactions energy: -436.501
where: short stacking energy: -163.890
Base-Backbone interact. energy: -0.046
local terms energy: -145.455972
where:
bonds (distance) C4'-P energy: -25.733
bonds (distance) P-C4' energy: -22.755
flat angles C4'-P-C4' energy: -33.511
flat angles P-C4'-P energy: -17.163
tors. eta vs tors. theta energy: -46.293
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: 3
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -571.968569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.968569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.173712 (E_RNA)
where:
Base-Base interactions energy: -418.027
where: short stacking energy: -157.176
Base-Backbone interact. energy: -0.001
local terms energy: -154.145618
where:
bonds (distance) C4'-P energy: -22.948
bonds (distance) P-C4' energy: -27.259
flat angles C4'-P-C4' energy: -30.744
flat angles P-C4'-P energy: -23.292
tors. eta vs tors. theta energy: -49.902
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -575.170777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.170777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.323197 (E_RNA)
where:
Base-Base interactions energy: -435.292
where: short stacking energy: -167.044
Base-Backbone interact. energy: -0.042
local terms energy: -139.989883
where:
bonds (distance) C4'-P energy: -15.602
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -27.616
flat angles P-C4'-P energy: -20.194
tors. eta vs tors. theta energy: -47.760
Dist. restrs. and SS energy: 0.152 (S_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: 243
Temperature: 1.300000
Total energy: -505.314377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.314377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.689146 (E_RNA)
where:
Base-Base interactions energy: -372.921
where: short stacking energy: -133.268
Base-Backbone interact. energy: -0.184
local terms energy: -133.583465
where:
bonds (distance) C4'-P energy: -22.662
bonds (distance) P-C4' energy: -27.175
flat angles C4'-P-C4' energy: -28.684
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -36.991
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -511.729534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.729534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.232919 (E_RNA)
where:
Base-Base interactions energy: -391.996
where: short stacking energy: -142.861
Base-Backbone interact. energy: 1.631
local terms energy: -121.867862
where:
bonds (distance) C4'-P energy: -17.520
bonds (distance) P-C4' energy: -18.953
flat angles C4'-P-C4' energy: -26.000
flat angles P-C4'-P energy: -21.026
tors. eta vs tors. theta energy: -38.368
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: 1, replica: 10
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -610.536870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.536870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.879862 (E_RNA)
where:
Base-Base interactions energy: -449.886
where: short stacking energy: -172.035
Base-Backbone interact. energy: 0.046
local terms energy: -161.040366
where:
bonds (distance) C4'-P energy: -24.599
bonds (distance) P-C4' energy: -30.618
flat angles C4'-P-C4' energy: -32.177
flat angles P-C4'-P energy: -24.086
tors. eta vs tors. theta energy: -49.561
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -608.200968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.200968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.416570 (E_RNA)
where:
Base-Base interactions energy: -442.909
where: short stacking energy: -173.626
Base-Backbone interact. energy: -0.211
local terms energy: -165.296399
where:
bonds (distance) C4'-P energy: -31.131
bonds (distance) P-C4' energy: -25.486
flat angles C4'-P-C4' energy: -34.831
flat angles P-C4'-P energy: -22.884
tors. eta vs tors. theta energy: -50.965
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -590.728579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.728579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.147073 (E_RNA)
where:
Base-Base interactions energy: -432.336
where: short stacking energy: -164.099
Base-Backbone interact. energy: -0.003
local terms energy: -158.808030
where:
bonds (distance) C4'-P energy: -25.136
bonds (distance) P-C4' energy: -24.276
flat angles C4'-P-C4' energy: -34.251
flat angles P-C4'-P energy: -25.531
tors. eta vs tors. theta energy: -49.614
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -594.896093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.896093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.006932 (E_RNA)
where:
Base-Base interactions energy: -437.067
where: short stacking energy: -166.576
Base-Backbone interact. energy: -0.122
local terms energy: -157.818464
where:
bonds (distance) C4'-P energy: -23.340
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -33.545
flat angles P-C4'-P energy: -23.462
tors. eta vs tors. theta energy: -49.111
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -568.590608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.590608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.885691 (E_RNA)
where:
Base-Base interactions energy: -416.261
where: short stacking energy: -155.227
Base-Backbone interact. energy: -0.010
local terms energy: -152.614827
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -28.244
flat angles C4'-P-C4' energy: -30.050
flat angles P-C4'-P energy: -19.903
tors. eta vs tors. theta energy: -48.409
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -589.598677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.598677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.684245 (E_RNA)
where:
Base-Base interactions energy: -426.271
where: short stacking energy: -163.958
Base-Backbone interact. energy: -1.178
local terms energy: -162.235316
where:
bonds (distance) C4'-P energy: -29.809
bonds (distance) P-C4' energy: -23.696
flat angles C4'-P-C4' energy: -33.347
flat angles P-C4'-P energy: -25.527
tors. eta vs tors. theta energy: -49.856
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -569.600563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.600563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.076898 (E_RNA)
where:
Base-Base interactions energy: -422.175
where: short stacking energy: -163.054
Base-Backbone interact. energy: -0.041
local terms energy: -147.860865
where:
bonds (distance) C4'-P energy: -20.214
bonds (distance) P-C4' energy: -25.153
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -22.122
tors. eta vs tors. theta energy: -47.450
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -565.226690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.226690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.480475 (E_RNA)
where:
Base-Base interactions energy: -424.082
where: short stacking energy: -159.965
Base-Backbone interact. energy: -0.000
local terms energy: -141.398185
where:
bonds (distance) C4'-P energy: -25.196
bonds (distance) P-C4' energy: -14.387
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -22.543
tors. eta vs tors. theta energy: -46.757
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -517.353428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.353428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.321473 (E_RNA)
where:
Base-Base interactions energy: -390.925
where: short stacking energy: -151.615
Base-Backbone interact. energy: -0.655
local terms energy: -126.742011
where:
bonds (distance) C4'-P energy: -25.633
bonds (distance) P-C4' energy: -19.407
flat angles C4'-P-C4' energy: -28.561
flat angles P-C4'-P energy: -10.823
tors. eta vs tors. theta energy: -42.317
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: 10, replica: 4
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -501.102127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.102127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.376226 (E_RNA)
where:
Base-Base interactions energy: -367.170
where: short stacking energy: -135.014
Base-Backbone interact. energy: -0.071
local terms energy: -137.135132
where:
bonds (distance) C4'-P energy: -23.949
bonds (distance) P-C4' energy: -24.678
flat angles C4'-P-C4' energy: -28.056
flat angles P-C4'-P energy: -21.284
tors. eta vs tors. theta energy: -39.169
Dist. restrs. and SS energy: 3.274 (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: 10
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -613.383828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.383828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.499418 (E_RNA)
where:
Base-Base interactions energy: -446.194
where: short stacking energy: -168.178
Base-Backbone interact. energy: -0.001
local terms energy: -167.305285
where:
bonds (distance) C4'-P energy: -31.906
bonds (distance) P-C4' energy: -30.412
flat angles C4'-P-C4' energy: -31.002
flat angles P-C4'-P energy: -24.541
tors. eta vs tors. theta energy: -49.445
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -599.262338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.262338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.536970 (E_RNA)
where:
Base-Base interactions energy: -440.922
where: short stacking energy: -173.547
Base-Backbone interact. energy: -0.163
local terms energy: -158.452469
where:
bonds (distance) C4'-P energy: -24.969
bonds (distance) P-C4' energy: -27.662
flat angles C4'-P-C4' energy: -33.166
flat angles P-C4'-P energy: -22.518
tors. eta vs tors. theta energy: -50.139
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: 3, replica: 5
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -598.313119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.313119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.607334 (E_RNA)
where:
Base-Base interactions energy: -436.798
where: short stacking energy: -164.549
Base-Backbone interact. energy: -0.122
local terms energy: -161.687734
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -33.705
flat angles P-C4'-P energy: -25.289
tors. eta vs tors. theta energy: -47.872
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: 4, replica: 1
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -602.327071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.327071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.615156 (E_RNA)
where:
Base-Base interactions energy: -438.828
where: short stacking energy: -163.695
Base-Backbone interact. energy: -0.000
local terms energy: -163.787306
where:
bonds (distance) C4'-P energy: -28.435
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -32.816
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -50.062
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -584.720598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.720598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.970105 (E_RNA)
where:
Base-Base interactions energy: -431.717
where: short stacking energy: -163.349
Base-Backbone interact. energy: -0.176
local terms energy: -153.280928
where:
bonds (distance) C4'-P energy: -24.774
bonds (distance) P-C4' energy: -33.808
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -16.083
tors. eta vs tors. theta energy: -49.901
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -566.859306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.859306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.170937 (E_RNA)
where:
Base-Base interactions energy: -417.599
where: short stacking energy: -157.025
Base-Backbone interact. energy: -0.004
local terms energy: -149.568772
where:
bonds (distance) C4'-P energy: -21.926
bonds (distance) P-C4' energy: -27.533
flat angles C4'-P-C4' energy: -31.992
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -45.564
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -574.276653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.276653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.660986 (E_RNA)
where:
Base-Base interactions energy: -428.121
where: short stacking energy: -162.437
Base-Backbone interact. energy: -0.001
local terms energy: -146.539351
where:
bonds (distance) C4'-P energy: -24.041
bonds (distance) P-C4' energy: -23.099
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -18.407
tors. eta vs tors. theta energy: -50.538
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -523.964627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.964627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.894537 (E_RNA)
where:
Base-Base interactions energy: -390.323
where: short stacking energy: -142.927
Base-Backbone interact. energy: 0.752
local terms energy: -135.323081
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -26.164
flat angles C4'-P-C4' energy: -28.696
flat angles P-C4'-P energy: -14.093
tors. eta vs tors. theta energy: -39.805
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: 9, replica: 3
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -575.924349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.924349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.228563 (E_RNA)
where:
Base-Base interactions energy: -418.357
where: short stacking energy: -156.735
Base-Backbone interact. energy: -0.000
local terms energy: -157.871050
where:
bonds (distance) C4'-P energy: -26.575
bonds (distance) P-C4' energy: -28.734
flat angles C4'-P-C4' energy: -34.537
flat angles P-C4'-P energy: -20.089
tors. eta vs tors. theta energy: -47.936
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -501.546327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.546327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.849047 (E_RNA)
where:
Base-Base interactions energy: -376.423
where: short stacking energy: -137.724
Base-Backbone interact. energy: 0.511
local terms energy: -127.937442
where:
bonds (distance) C4'-P energy: -16.704
bonds (distance) P-C4' energy: -22.950
flat angles C4'-P-C4' energy: -30.278
flat angles P-C4'-P energy: -18.718
tors. eta vs tors. theta energy: -39.288
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: 1, replica: 10
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -613.935348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.935348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.046933 (E_RNA)
where:
Base-Base interactions energy: -449.857
where: short stacking energy: -175.949
Base-Backbone interact. energy: -0.001
local terms energy: -164.189440
where:
bonds (distance) C4'-P energy: -29.876
bonds (distance) P-C4' energy: -31.266
flat angles C4'-P-C4' energy: -30.535
flat angles P-C4'-P energy: -22.275
tors. eta vs tors. theta energy: -50.237
Dist. restrs. and SS energy: 0.112 (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: 6
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -600.433084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.433084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.517575 (E_RNA)
where:
Base-Base interactions energy: -433.794
where: short stacking energy: -170.932
Base-Backbone interact. energy: -0.003
local terms energy: -166.719994
where:
bonds (distance) C4'-P energy: -29.919
bonds (distance) P-C4' energy: -31.019
flat angles C4'-P-C4' energy: -34.007
flat angles P-C4'-P energy: -22.942
tors. eta vs tors. theta energy: -48.833
Dist. restrs. and SS energy: 0.084 (S_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: 246
Temperature: 1.000000
Total energy: -601.775041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.775041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.869196 (E_RNA)
where:
Base-Base interactions energy: -437.959
where: short stacking energy: -169.169
Base-Backbone interact. energy: -0.003
local terms energy: -163.907284
where:
bonds (distance) C4'-P energy: -26.010
bonds (distance) P-C4' energy: -29.424
flat angles C4'-P-C4' energy: -33.599
flat angles P-C4'-P energy: -24.773
tors. eta vs tors. theta energy: -50.101
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: 4, replica: 5
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -594.833279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.833279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.011720 (E_RNA)
where:
Base-Base interactions energy: -433.370
where: short stacking energy: -169.652
Base-Backbone interact. energy: -0.001
local terms energy: -161.641478
where:
bonds (distance) C4'-P energy: -21.078
bonds (distance) P-C4' energy: -27.769
flat angles C4'-P-C4' energy: -34.691
flat angles P-C4'-P energy: -25.687
tors. eta vs tors. theta energy: -52.417
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -578.129518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.129518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.479956 (E_RNA)
where:
Base-Base interactions energy: -426.583
where: short stacking energy: -159.183
Base-Backbone interact. energy: -0.042
local terms energy: -151.853992
where:
bonds (distance) C4'-P energy: -25.396
bonds (distance) P-C4' energy: -32.467
flat angles C4'-P-C4' energy: -30.364
flat angles P-C4'-P energy: -17.397
tors. eta vs tors. theta energy: -46.229
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: 6, replica: 2
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -579.118568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.118568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.472869 (E_RNA)
where:
Base-Base interactions energy: -421.262
where: short stacking energy: -158.175
Base-Backbone interact. energy: -0.006
local terms energy: -158.205538
where:
bonds (distance) C4'-P energy: -30.234
bonds (distance) P-C4' energy: -27.594
flat angles C4'-P-C4' energy: -28.431
flat angles P-C4'-P energy: -25.003
tors. eta vs tors. theta energy: -46.944
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -564.325590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.325590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.578476 (E_RNA)
where:
Base-Base interactions energy: -426.260
where: short stacking energy: -163.644
Base-Backbone interact. energy: -0.005
local terms energy: -138.313997
where:
bonds (distance) C4'-P energy: -18.734
bonds (distance) P-C4' energy: -21.509
flat angles C4'-P-C4' energy: -29.077
flat angles P-C4'-P energy: -19.611
tors. eta vs tors. theta energy: -49.383
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -518.471018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.471018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.805398 (E_RNA)
where:
Base-Base interactions energy: -392.772
where: short stacking energy: -138.869
Base-Backbone interact. energy: -0.069
local terms energy: -125.963456
where:
bonds (distance) C4'-P energy: -29.404
bonds (distance) P-C4' energy: -21.240
flat angles C4'-P-C4' energy: -22.560
flat angles P-C4'-P energy: -14.507
tors. eta vs tors. theta energy: -38.252
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -568.016495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.016495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.584628 (E_RNA)
where:
Base-Base interactions energy: -421.160
where: short stacking energy: -161.158
Base-Backbone interact. energy: -0.000
local terms energy: -147.424567
where:
bonds (distance) C4'-P energy: -19.025
bonds (distance) P-C4' energy: -24.179
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -23.477
tors. eta vs tors. theta energy: -50.152
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -477.034303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.034303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.315014 (E_RNA)
where:
Base-Base interactions energy: -355.972
where: short stacking energy: -127.283
Base-Backbone interact. energy: 1.433
local terms energy: -128.776143
where:
bonds (distance) C4'-P energy: -27.551
bonds (distance) P-C4' energy: -15.032
flat angles C4'-P-C4' energy: -26.219
flat angles P-C4'-P energy: -23.731
tors. eta vs tors. theta energy: -36.244
Dist. restrs. and SS energy: 6.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -612.181696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.181696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.271452 (E_RNA)
where:
Base-Base interactions energy: -444.507
where: short stacking energy: -169.566
Base-Backbone interact. energy: -0.000
local terms energy: -167.764666
where:
bonds (distance) C4'-P energy: -27.337
bonds (distance) P-C4' energy: -31.793
flat angles C4'-P-C4' energy: -32.815
flat angles P-C4'-P energy: -26.810
tors. eta vs tors. theta energy: -49.010
Dist. restrs. and SS energy: 0.090 (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: 1
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -600.135395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.135395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.347619 (E_RNA)
where:
Base-Base interactions energy: -437.196
where: short stacking energy: -167.493
Base-Backbone interact. energy: -0.586
local terms energy: -162.565775
where:
bonds (distance) C4'-P energy: -25.721
bonds (distance) P-C4' energy: -31.760
flat angles C4'-P-C4' energy: -34.817
flat angles P-C4'-P energy: -21.177
tors. eta vs tors. theta energy: -49.092
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -594.794838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.794838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.115800 (E_RNA)
where:
Base-Base interactions energy: -441.038
where: short stacking energy: -168.900
Base-Backbone interact. energy: -0.041
local terms energy: -154.036135
where:
bonds (distance) C4'-P energy: -27.435
bonds (distance) P-C4' energy: -22.901
flat angles C4'-P-C4' energy: -28.415
flat angles P-C4'-P energy: -26.440
tors. eta vs tors. theta energy: -48.845
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: 4, replica: 8
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -590.345968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.345968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.739573 (E_RNA)
where:
Base-Base interactions energy: -438.745
where: short stacking energy: -171.587
Base-Backbone interact. energy: -0.240
local terms energy: -151.973090
where:
bonds (distance) C4'-P energy: -20.298
bonds (distance) P-C4' energy: -27.934
flat angles C4'-P-C4' energy: -31.176
flat angles P-C4'-P energy: -22.256
tors. eta vs tors. theta energy: -50.310
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -593.396949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.396949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.448217 (E_RNA)
where:
Base-Base interactions energy: -431.328
where: short stacking energy: -164.064
Base-Backbone interact. energy: -0.240
local terms energy: -161.880513
where:
bonds (distance) C4'-P energy: -26.947
bonds (distance) P-C4' energy: -28.858
flat angles C4'-P-C4' energy: -34.128
flat angles P-C4'-P energy: -20.472
tors. eta vs tors. theta energy: -51.476
Dist. restrs. and SS energy: 0.051 (S_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: 247
Temperature: 1.150000
Total energy: -570.947814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.947814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.453446 (E_RNA)
where:
Base-Base interactions energy: -422.692
where: short stacking energy: -159.703
Base-Backbone interact. energy: -0.002
local terms energy: -148.759319
where:
bonds (distance) C4'-P energy: -28.556
bonds (distance) P-C4' energy: -28.534
flat angles C4'-P-C4' energy: -24.631
flat angles P-C4'-P energy: -20.131
tors. eta vs tors. theta energy: -46.907
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: 7, replica: 2
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -565.029824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.029824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.163286 (E_RNA)
where:
Base-Base interactions energy: -419.961
where: short stacking energy: -154.326
Base-Backbone interact. energy: -0.004
local terms energy: -145.199054
where:
bonds (distance) C4'-P energy: -21.720
bonds (distance) P-C4' energy: -26.317
flat angles C4'-P-C4' energy: -27.325
flat angles P-C4'-P energy: -20.872
tors. eta vs tors. theta energy: -48.964
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -556.541535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.541535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.618809 (E_RNA)
where:
Base-Base interactions energy: -411.162
where: short stacking energy: -155.276
Base-Backbone interact. energy: -0.003
local terms energy: -145.453576
where:
bonds (distance) C4'-P energy: -22.798
bonds (distance) P-C4' energy: -26.313
flat angles C4'-P-C4' energy: -29.304
flat angles P-C4'-P energy: -19.133
tors. eta vs tors. theta energy: -47.906
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -526.497912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.497912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.733661 (E_RNA)
where:
Base-Base interactions energy: -393.134
where: short stacking energy: -144.454
Base-Backbone interact. energy: -0.479
local terms energy: -134.120670
where:
bonds (distance) C4'-P energy: -23.387
bonds (distance) P-C4' energy: -21.951
flat angles C4'-P-C4' energy: -26.540
flat angles P-C4'-P energy: -24.817
tors. eta vs tors. theta energy: -37.424
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: 4
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -493.505989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.505989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.622914 (E_RNA)
where:
Base-Base interactions energy: -366.954
where: short stacking energy: -128.500
Base-Backbone interact. energy: 2.506
local terms energy: -133.174301
where:
bonds (distance) C4'-P energy: -24.083
bonds (distance) P-C4' energy: -28.361
flat angles C4'-P-C4' energy: -27.118
flat angles P-C4'-P energy: -14.353
tors. eta vs tors. theta energy: -39.259
Dist. restrs. and SS energy: 4.117 (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: 248
Temperature: 0.900000
Total energy: -611.480325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.480325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.801665 (E_RNA)
where:
Base-Base interactions energy: -454.202
where: short stacking energy: -175.019
Base-Backbone interact. energy: -0.000
local terms energy: -157.599789
where:
bonds (distance) C4'-P energy: -26.150
bonds (distance) P-C4' energy: -21.110
flat angles C4'-P-C4' energy: -35.152
flat angles P-C4'-P energy: -26.688
tors. eta vs tors. theta energy: -48.500
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -602.921375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.921375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.934617 (E_RNA)
where:
Base-Base interactions energy: -445.119
where: short stacking energy: -167.943
Base-Backbone interact. energy: -0.000
local terms energy: -157.815105
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -28.220
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -24.758
tors. eta vs tors. theta energy: -47.323
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -591.531576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.531576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.065877 (E_RNA)
where:
Base-Base interactions energy: -437.323
where: short stacking energy: -164.939
Base-Backbone interact. energy: -0.279
local terms energy: -154.973147
where:
bonds (distance) C4'-P energy: -22.245
bonds (distance) P-C4' energy: -34.260
flat angles C4'-P-C4' energy: -28.940
flat angles P-C4'-P energy: -19.662
tors. eta vs tors. theta energy: -49.866
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -595.700123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.700123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.095807 (E_RNA)
where:
Base-Base interactions energy: -436.274
where: short stacking energy: -169.056
Base-Backbone interact. energy: -0.001
local terms energy: -160.255540
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -32.555
flat angles P-C4'-P energy: -24.228
tors. eta vs tors. theta energy: -49.539
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -566.886471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.886471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.973343 (E_RNA)
where:
Base-Base interactions energy: -420.847
where: short stacking energy: -162.607
Base-Backbone interact. energy: -0.123
local terms energy: -147.003179
where:
bonds (distance) C4'-P energy: -27.093
bonds (distance) P-C4' energy: -20.659
flat angles C4'-P-C4' energy: -29.187
flat angles P-C4'-P energy: -21.827
tors. eta vs tors. theta energy: -48.236
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: 6, replica: 5
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -579.251441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.251441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.717234 (E_RNA)
where:
Base-Base interactions energy: -428.356
where: short stacking energy: -168.868
Base-Backbone interact. energy: -0.003
local terms energy: -151.358230
where:
bonds (distance) C4'-P energy: -26.060
bonds (distance) P-C4' energy: -21.625
flat angles C4'-P-C4' energy: -33.016
flat angles P-C4'-P energy: -23.616
tors. eta vs tors. theta energy: -47.042
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -566.409067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.409067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.641285 (E_RNA)
where:
Base-Base interactions energy: -417.650
where: short stacking energy: -158.228
Base-Backbone interact. energy: -0.415
local terms energy: -148.576308
where:
bonds (distance) C4'-P energy: -27.091
bonds (distance) P-C4' energy: -21.848
flat angles C4'-P-C4' energy: -30.770
flat angles P-C4'-P energy: -19.776
tors. eta vs tors. theta energy: -49.091
Dist. restrs. and SS energy: 0.232 (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: 248
Temperature: 1.250000
Total energy: -565.017666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.017666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.446111 (E_RNA)
where:
Base-Base interactions energy: -425.028
where: short stacking energy: -160.252
Base-Backbone interact. energy: -0.122
local terms energy: -140.295695
where:
bonds (distance) C4'-P energy: -21.704
bonds (distance) P-C4' energy: -19.856
flat angles C4'-P-C4' energy: -26.957
flat angles P-C4'-P energy: -26.384
tors. eta vs tors. theta energy: -45.395
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: 9, replica: 4
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -513.741187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.741187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.286981 (E_RNA)
where:
Base-Base interactions energy: -383.398
where: short stacking energy: -144.957
Base-Backbone interact. energy: -0.405
local terms energy: -130.483456
where:
bonds (distance) C4'-P energy: -21.146
bonds (distance) P-C4' energy: -19.996
flat angles C4'-P-C4' energy: -27.926
flat angles P-C4'-P energy: -23.293
tors. eta vs tors. theta energy: -38.122
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -515.319622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.319622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.625958 (E_RNA)
where:
Base-Base interactions energy: -388.288
where: short stacking energy: -138.238
Base-Backbone interact. energy: -0.998
local terms energy: -126.340106
where:
bonds (distance) C4'-P energy: -20.364
bonds (distance) P-C4' energy: -19.816
flat angles C4'-P-C4' energy: -29.673
flat angles P-C4'-P energy: -17.522
tors. eta vs tors. theta energy: -38.966
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: 1, replica: 10
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -614.116220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.116220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.374696 (E_RNA)
where:
Base-Base interactions energy: -445.093
where: short stacking energy: -175.128
Base-Backbone interact. energy: -0.239
local terms energy: -169.042523
where:
bonds (distance) C4'-P energy: -27.182
bonds (distance) P-C4' energy: -29.533
flat angles C4'-P-C4' energy: -34.053
flat angles P-C4'-P energy: -28.288
tors. eta vs tors. theta energy: -49.986
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -597.123688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.123688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.371815 (E_RNA)
where:
Base-Base interactions energy: -446.622
where: short stacking energy: -166.480
Base-Backbone interact. energy: -0.167
local terms energy: -152.831487
where:
bonds (distance) C4'-P energy: -27.693
bonds (distance) P-C4' energy: -22.445
flat angles C4'-P-C4' energy: -29.696
flat angles P-C4'-P energy: -24.582
tors. eta vs tors. theta energy: -48.416
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -598.378412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.378412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.562247 (E_RNA)
where:
Base-Base interactions energy: -438.613
where: short stacking energy: -170.218
Base-Backbone interact. energy: 0.251
local terms energy: -160.199735
where:
bonds (distance) C4'-P energy: -29.149
bonds (distance) P-C4' energy: -21.664
flat angles C4'-P-C4' energy: -33.791
flat angles P-C4'-P energy: -24.303
tors. eta vs tors. theta energy: -51.293
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -575.441449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.441449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.685823 (E_RNA)
where:
Base-Base interactions energy: -428.713
where: short stacking energy: -160.461
Base-Backbone interact. energy: -0.841
local terms energy: -146.131214
where:
bonds (distance) C4'-P energy: -20.431
bonds (distance) P-C4' energy: -24.263
flat angles C4'-P-C4' energy: -29.302
flat angles P-C4'-P energy: -24.272
tors. eta vs tors. theta energy: -47.864
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -578.134558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.134558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.654719 (E_RNA)
where:
Base-Base interactions energy: -424.614
where: short stacking energy: -156.748
Base-Backbone interact. energy: -0.007
local terms energy: -155.171794
where:
bonds (distance) C4'-P energy: -23.992
bonds (distance) P-C4' energy: -28.652
flat angles C4'-P-C4' energy: -29.113
flat angles P-C4'-P energy: -26.823
tors. eta vs tors. theta energy: -46.591
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -582.288308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.288308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.959716 (E_RNA)
where:
Base-Base interactions energy: -422.738
where: short stacking energy: -158.358
Base-Backbone interact. energy: -0.017
local terms energy: -160.205137
where:
bonds (distance) C4'-P energy: -26.870
bonds (distance) P-C4' energy: -27.450
flat angles C4'-P-C4' energy: -35.333
flat angles P-C4'-P energy: -23.249
tors. eta vs tors. theta energy: -47.303
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -567.618450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.618450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.825383 (E_RNA)
where:
Base-Base interactions energy: -418.840
where: short stacking energy: -158.471
Base-Backbone interact. energy: -0.007
local terms energy: -148.978874
where:
bonds (distance) C4'-P energy: -24.545
bonds (distance) P-C4' energy: -24.123
flat angles C4'-P-C4' energy: -29.915
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -47.944
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -516.455876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.455876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.782594 (E_RNA)
where:
Base-Base interactions energy: -396.931
where: short stacking energy: -144.228
Base-Backbone interact. energy: 1.041
local terms energy: -120.891808
where:
bonds (distance) C4'-P energy: -23.269
bonds (distance) P-C4' energy: -17.411
flat angles C4'-P-C4' energy: -28.381
flat angles P-C4'-P energy: -10.353
tors. eta vs tors. theta energy: -41.479
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -554.839299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.839299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.129696 (E_RNA)
where:
Base-Base interactions energy: -415.801
where: short stacking energy: -156.754
Base-Backbone interact. energy: -0.281
local terms energy: -139.047241
where:
bonds (distance) C4'-P energy: -21.449
bonds (distance) P-C4' energy: -18.443
flat angles C4'-P-C4' energy: -29.762
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -46.547
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -500.522294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.522294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.400880 (E_RNA)
where:
Base-Base interactions energy: -373.768
where: short stacking energy: -133.548
Base-Backbone interact. energy: -0.821
local terms energy: -127.811820
where:
bonds (distance) C4'-P energy: -25.870
bonds (distance) P-C4' energy: -16.597
flat angles C4'-P-C4' energy: -29.435
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -35.066
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -606.557714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.557714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.671815 (E_RNA)
where:
Base-Base interactions energy: -442.252
where: short stacking energy: -167.160
Base-Backbone interact. energy: -0.001
local terms energy: -164.735203
where:
bonds (distance) C4'-P energy: -31.782
bonds (distance) P-C4' energy: -24.884
flat angles C4'-P-C4' energy: -34.020
flat angles P-C4'-P energy: -27.047
tors. eta vs tors. theta energy: -47.002
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -618.177115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.177115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.406992 (E_RNA)
where:
Base-Base interactions energy: -447.944
where: short stacking energy: -169.863
Base-Backbone interact. energy: -0.000
local terms energy: -170.462513
where:
bonds (distance) C4'-P energy: -28.874
bonds (distance) P-C4' energy: -27.666
flat angles C4'-P-C4' energy: -32.835
flat angles P-C4'-P energy: -28.368
tors. eta vs tors. theta energy: -52.720
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -589.051008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.051008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.119409 (E_RNA)
where:
Base-Base interactions energy: -430.488
where: short stacking energy: -162.446
Base-Backbone interact. energy: -0.040
local terms energy: -158.591797
where:
bonds (distance) C4'-P energy: -29.064
bonds (distance) P-C4' energy: -29.529
flat angles C4'-P-C4' energy: -24.713
flat angles P-C4'-P energy: -26.741
tors. eta vs tors. theta energy: -48.545
Dist. restrs. and SS energy: 0.068 (S_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: 250
Temperature: 1.050000
Total energy: -595.338646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.338646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.402972 (E_RNA)
where:
Base-Base interactions energy: -433.273
where: short stacking energy: -162.092
Base-Backbone interact. energy: -0.001
local terms energy: -162.128991
where:
bonds (distance) C4'-P energy: -28.357
bonds (distance) P-C4' energy: -27.647
flat angles C4'-P-C4' energy: -32.847
flat angles P-C4'-P energy: -24.417
tors. eta vs tors. theta energy: -48.861
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -589.674770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.674770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.882883 (E_RNA)
where:
Base-Base interactions energy: -428.125
where: short stacking energy: -163.920
Base-Backbone interact. energy: -0.009
local terms energy: -161.748417
where:
bonds (distance) C4'-P energy: -19.825
bonds (distance) P-C4' energy: -31.372
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -27.160
tors. eta vs tors. theta energy: -50.831
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -581.501521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.501521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.708684 (E_RNA)
where:
Base-Base interactions energy: -432.567
where: short stacking energy: -167.563
Base-Backbone interact. energy: -0.166
local terms energy: -148.976078
where:
bonds (distance) C4'-P energy: -13.795
bonds (distance) P-C4' energy: -29.287
flat angles C4'-P-C4' energy: -31.295
flat angles P-C4'-P energy: -23.676
tors. eta vs tors. theta energy: -50.923
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -571.116190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.116190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.380171 (E_RNA)
where:
Base-Base interactions energy: -412.529
where: short stacking energy: -155.663
Base-Backbone interact. energy: -0.001
local terms energy: -158.849777
where:
bonds (distance) C4'-P energy: -24.271
bonds (distance) P-C4' energy: -28.976
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -21.599
tors. eta vs tors. theta energy: -51.309
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -518.395772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.395772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.788064 (E_RNA)
where:
Base-Base interactions energy: -393.328
where: short stacking energy: -145.720
Base-Backbone interact. energy: 0.280
local terms energy: -128.740040
where:
bonds (distance) C4'-P energy: -20.128
bonds (distance) P-C4' energy: -20.757
flat angles C4'-P-C4' energy: -27.734
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: -38.753
Dist. restrs. and SS energy: 3.392 (S_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: 250
Temperature: 1.300000
Total energy: -551.121005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.121005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.934734 (E_RNA)
where:
Base-Base interactions energy: -402.147
where: short stacking energy: -153.924
Base-Backbone interact. energy: -0.282
local terms energy: -149.506399
where:
bonds (distance) C4'-P energy: -25.368
bonds (distance) P-C4' energy: -22.748
flat angles C4'-P-C4' energy: -29.431
flat angles P-C4'-P energy: -23.939
tors. eta vs tors. theta energy: -48.021
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: 10, replica: 7
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -518.237288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.237288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.266555 (E_RNA)
where:
Base-Base interactions energy: -401.916
where: short stacking energy: -148.801
Base-Backbone interact. energy: 2.523
local terms energy: -119.873521
where:
bonds (distance) C4'-P energy: -17.954
bonds (distance) P-C4' energy: -21.452
flat angles C4'-P-C4' energy: -24.617
flat angles P-C4'-P energy: -17.144
tors. eta vs tors. theta energy: -38.707
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: 1, replica: 8
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -613.854877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.854877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.046393 (E_RNA)
where:
Base-Base interactions energy: -446.650
where: short stacking energy: -167.766
Base-Backbone interact. energy: -0.002
local terms energy: -167.394447
where:
bonds (distance) C4'-P energy: -26.943
bonds (distance) P-C4' energy: -29.832
flat angles C4'-P-C4' energy: -35.722
flat angles P-C4'-P energy: -25.194
tors. eta vs tors. theta energy: -49.703
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -617.274333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.274333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.654105 (E_RNA)
where:
Base-Base interactions energy: -449.097
where: short stacking energy: -171.643
Base-Backbone interact. energy: -0.001
local terms energy: -168.556591
where:
bonds (distance) C4'-P energy: -26.862
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -31.497
flat angles P-C4'-P energy: -27.926
tors. eta vs tors. theta energy: -51.502
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -577.849011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.849011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.990699 (E_RNA)
where:
Base-Base interactions energy: -429.739
where: short stacking energy: -161.913
Base-Backbone interact. energy: -0.009
local terms energy: -148.242708
where:
bonds (distance) C4'-P energy: -26.583
bonds (distance) P-C4' energy: -27.024
flat angles C4'-P-C4' energy: -26.641
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -46.462
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: 3
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -591.158594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.158594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.855503 (E_RNA)
where:
Base-Base interactions energy: -438.298
where: short stacking energy: -168.297
Base-Backbone interact. energy: -0.576
local terms energy: -152.980892
where:
bonds (distance) C4'-P energy: -19.841
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -35.142
flat angles P-C4'-P energy: -17.588
tors. eta vs tors. theta energy: -50.791
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: 1
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -581.367775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.367775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.659728 (E_RNA)
where:
Base-Base interactions energy: -426.689
where: short stacking energy: -159.641
Base-Backbone interact. energy: -0.001
local terms energy: -154.969893
where:
bonds (distance) C4'-P energy: -22.716
bonds (distance) P-C4' energy: -31.027
flat angles C4'-P-C4' energy: -29.435
flat angles P-C4'-P energy: -22.421
tors. eta vs tors. theta energy: -49.370
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -576.020237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.020237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.186751 (E_RNA)
where:
Base-Base interactions energy: -433.496
where: short stacking energy: -167.297
Base-Backbone interact. energy: -0.002
local terms energy: -142.689276
where:
bonds (distance) C4'-P energy: -19.159
bonds (distance) P-C4' energy: -22.605
flat angles C4'-P-C4' energy: -28.440
flat angles P-C4'-P energy: -21.903
tors. eta vs tors. theta energy: -50.581
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -573.002334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.002334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.143702 (E_RNA)
where:
Base-Base interactions energy: -425.600
where: short stacking energy: -163.003
Base-Backbone interact. energy: -0.577
local terms energy: -146.966097
where:
bonds (distance) C4'-P energy: -24.061
bonds (distance) P-C4' energy: -21.773
flat angles C4'-P-C4' energy: -33.967
flat angles P-C4'-P energy: -16.979
tors. eta vs tors. theta energy: -50.186
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -546.146415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.146415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.608851 (E_RNA)
where:
Base-Base interactions energy: -409.512
where: short stacking energy: -152.000
Base-Backbone interact. energy: -0.239
local terms energy: -136.857595
where:
bonds (distance) C4'-P energy: -30.623
bonds (distance) P-C4' energy: -22.104
flat angles C4'-P-C4' energy: -22.112
flat angles P-C4'-P energy: -16.855
tors. eta vs tors. theta energy: -45.163
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -523.531091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.531091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.139858 (E_RNA)
where:
Base-Base interactions energy: -395.267
where: short stacking energy: -145.409
Base-Backbone interact. energy: 0.154
local terms energy: -129.027079
where:
bonds (distance) C4'-P energy: -21.807
bonds (distance) P-C4' energy: -20.961
flat angles C4'-P-C4' energy: -24.790
flat angles P-C4'-P energy: -22.453
tors. eta vs tors. theta energy: -39.016
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: 10, replica: 7
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -524.072496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.072496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.205978 (E_RNA)
where:
Base-Base interactions energy: -391.206
where: short stacking energy: -150.857
Base-Backbone interact. energy: -1.641
local terms energy: -132.359069
where:
bonds (distance) C4'-P energy: -17.524
bonds (distance) P-C4' energy: -31.229
flat angles C4'-P-C4' energy: -24.490
flat angles P-C4'-P energy: -19.252
tors. eta vs tors. theta energy: -39.864
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: 1, replica: 10
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -612.444875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.444875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.589742 (E_RNA)
where:
Base-Base interactions energy: -444.805
where: short stacking energy: -172.278
Base-Backbone interact. energy: -0.123
local terms energy: -167.662536
where:
bonds (distance) C4'-P energy: -28.305
bonds (distance) P-C4' energy: -29.177
flat angles C4'-P-C4' energy: -33.351
flat angles P-C4'-P energy: -25.565
tors. eta vs tors. theta energy: -51.265
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -607.561141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.561141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.710904 (E_RNA)
where:
Base-Base interactions energy: -443.159
where: short stacking energy: -169.932
Base-Backbone interact. energy: -0.000
local terms energy: -164.551736
where:
bonds (distance) C4'-P energy: -26.795
bonds (distance) P-C4' energy: -25.119
flat angles C4'-P-C4' energy: -32.434
flat angles P-C4'-P energy: -28.586
tors. eta vs tors. theta energy: -51.617
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -591.759327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.759327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.203107 (E_RNA)
where:
Base-Base interactions energy: -430.668
where: short stacking energy: -163.835
Base-Backbone interact. energy: -0.004
local terms energy: -161.531037
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -24.391
flat angles C4'-P-C4' energy: -32.383
flat angles P-C4'-P energy: -26.211
tors. eta vs tors. theta energy: -50.847
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: 4, replica: 9
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -594.888092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.888092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.112688 (E_RNA)
where:
Base-Base interactions energy: -436.420
where: short stacking energy: -162.104
Base-Backbone interact. energy: -0.007
local terms energy: -158.685502
where:
bonds (distance) C4'-P energy: -25.068
bonds (distance) P-C4' energy: -26.914
flat angles C4'-P-C4' energy: -34.605
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -49.112
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -584.325638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.325638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.552907 (E_RNA)
where:
Base-Base interactions energy: -434.517
where: short stacking energy: -164.684
Base-Backbone interact. energy: -0.001
local terms energy: -150.035332
where:
bonds (distance) C4'-P energy: -28.929
bonds (distance) P-C4' energy: -26.167
flat angles C4'-P-C4' energy: -31.008
flat angles P-C4'-P energy: -17.024
tors. eta vs tors. theta energy: -46.907
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -576.745565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.745565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.707591 (E_RNA)
where:
Base-Base interactions energy: -422.269
where: short stacking energy: -161.903
Base-Backbone interact. energy: -0.004
local terms energy: -155.434939
where:
bonds (distance) C4'-P energy: -23.651
bonds (distance) P-C4' energy: -30.385
flat angles C4'-P-C4' energy: -30.435
flat angles P-C4'-P energy: -22.262
tors. eta vs tors. theta energy: -48.702
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: 2
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -561.982179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.982179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.309958 (E_RNA)
where:
Base-Base interactions energy: -417.282
where: short stacking energy: -159.575
Base-Backbone interact. energy: 0.431
local terms energy: -145.458962
where:
bonds (distance) C4'-P energy: -22.513
bonds (distance) P-C4' energy: -32.030
flat angles C4'-P-C4' energy: -27.469
flat angles P-C4'-P energy: -15.440
tors. eta vs tors. theta energy: -48.006
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -572.725343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.725343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.918489 (E_RNA)
where:
Base-Base interactions energy: -422.481
where: short stacking energy: -156.113
Base-Backbone interact. energy: -0.001
local terms energy: -150.436550
where:
bonds (distance) C4'-P energy: -23.540
bonds (distance) P-C4' energy: -24.014
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -22.852
tors. eta vs tors. theta energy: -47.825
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -516.252110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.252110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.845335 (E_RNA)
where:
Base-Base interactions energy: -388.572
where: short stacking energy: -149.889
Base-Backbone interact. energy: -1.794
local terms energy: -126.479543
where:
bonds (distance) C4'-P energy: -24.733
bonds (distance) P-C4' energy: -15.416
flat angles C4'-P-C4' energy: -29.108
flat angles P-C4'-P energy: -17.898
tors. eta vs tors. theta energy: -39.325
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: 4
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -512.823947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.823947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.412849 (E_RNA)
where:
Base-Base interactions energy: -380.942
where: short stacking energy: -135.130
Base-Backbone interact. energy: -0.970
local terms energy: -132.500270
where:
bonds (distance) C4'-P energy: -24.755
bonds (distance) P-C4' energy: -23.020
flat angles C4'-P-C4' energy: -27.160
flat angles P-C4'-P energy: -17.005
tors. eta vs tors. theta energy: -40.561
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: 253
Temperature: 0.900000
Total energy: -618.321205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.321205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.561087 (E_RNA)
where:
Base-Base interactions energy: -444.962
where: short stacking energy: -170.440
Base-Backbone interact. energy: -0.148
local terms energy: -173.451332
where:
bonds (distance) C4'-P energy: -31.301
bonds (distance) P-C4' energy: -28.018
flat angles C4'-P-C4' energy: -34.323
flat angles P-C4'-P energy: -27.464
tors. eta vs tors. theta energy: -52.345
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -606.352489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.352489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.459667 (E_RNA)
where:
Base-Base interactions energy: -443.239
where: short stacking energy: -172.522
Base-Backbone interact. energy: -0.243
local terms energy: -162.977044
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -25.712
flat angles C4'-P-C4' energy: -34.656
flat angles P-C4'-P energy: -23.435
tors. eta vs tors. theta energy: -49.922
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -591.593857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.593857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.925309 (E_RNA)
where:
Base-Base interactions energy: -434.073
where: short stacking energy: -162.409
Base-Backbone interact. energy: -0.001
local terms energy: -157.851915
where:
bonds (distance) C4'-P energy: -25.454
bonds (distance) P-C4' energy: -23.192
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -25.657
tors. eta vs tors. theta energy: -50.108
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -592.035134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.035134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.584821 (E_RNA)
where:
Base-Base interactions energy: -428.795
where: short stacking energy: -163.017
Base-Backbone interact. energy: -0.000
local terms energy: -163.789941
where:
bonds (distance) C4'-P energy: -28.951
bonds (distance) P-C4' energy: -30.085
flat angles C4'-P-C4' energy: -30.368
flat angles P-C4'-P energy: -24.112
tors. eta vs tors. theta energy: -50.273
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: 5, replica: 9
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -583.735038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.735038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.927062 (E_RNA)
where:
Base-Base interactions energy: -433.722
where: short stacking energy: -165.744
Base-Backbone interact. energy: -0.575
local terms energy: -149.630819
where:
bonds (distance) C4'-P energy: -22.693
bonds (distance) P-C4' energy: -26.040
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -20.197
tors. eta vs tors. theta energy: -47.782
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -585.943245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.943245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.359849 (E_RNA)
where:
Base-Base interactions energy: -429.551
where: short stacking energy: -163.298
Base-Backbone interact. energy: -0.470
local terms energy: -156.338944
where:
bonds (distance) C4'-P energy: -24.296
bonds (distance) P-C4' energy: -28.755
flat angles C4'-P-C4' energy: -31.145
flat angles P-C4'-P energy: -21.753
tors. eta vs tors. theta energy: -50.389
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -554.283613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.283613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.439358 (E_RNA)
where:
Base-Base interactions energy: -405.304
where: short stacking energy: -153.921
Base-Backbone interact. energy: -0.002
local terms energy: -149.133634
where:
bonds (distance) C4'-P energy: -22.469
bonds (distance) P-C4' energy: -29.289
flat angles C4'-P-C4' energy: -27.378
flat angles P-C4'-P energy: -24.981
tors. eta vs tors. theta energy: -45.018
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -521.208436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.208436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.708862 (E_RNA)
where:
Base-Base interactions energy: -378.686
where: short stacking energy: -140.678
Base-Backbone interact. energy: 0.226
local terms energy: -143.248414
where:
bonds (distance) C4'-P energy: -27.344
bonds (distance) P-C4' energy: -21.396
flat angles C4'-P-C4' energy: -32.598
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -39.523
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: 253
Temperature: 1.300000
Total energy: -561.267264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.267264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.700204 (E_RNA)
where:
Base-Base interactions energy: -417.362
where: short stacking energy: -161.809
Base-Backbone interact. energy: -0.001
local terms energy: -145.344440
where:
bonds (distance) C4'-P energy: -23.539
bonds (distance) P-C4' energy: -23.241
flat angles C4'-P-C4' energy: -32.171
flat angles P-C4'-P energy: -18.332
tors. eta vs tors. theta energy: -48.061
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -504.617960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.617960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.775410 (E_RNA)
where:
Base-Base interactions energy: -386.788
where: short stacking energy: -148.403
Base-Backbone interact. energy: 2.248
local terms energy: -121.235028
where:
bonds (distance) C4'-P energy: -22.062
bonds (distance) P-C4' energy: -13.734
flat angles C4'-P-C4' energy: -28.584
flat angles P-C4'-P energy: -19.529
tors. eta vs tors. theta energy: -37.328
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -611.678310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.678310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.034263 (E_RNA)
where:
Base-Base interactions energy: -439.621
where: short stacking energy: -168.602
Base-Backbone interact. energy: -0.000
local terms energy: -172.412882
where:
bonds (distance) C4'-P energy: -29.747
bonds (distance) P-C4' energy: -33.408
flat angles C4'-P-C4' energy: -34.270
flat angles P-C4'-P energy: -26.405
tors. eta vs tors. theta energy: -48.584
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -603.617052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.617052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.775567 (E_RNA)
where:
Base-Base interactions energy: -436.876
where: short stacking energy: -162.563
Base-Backbone interact. energy: -0.001
local terms energy: -166.897926
where:
bonds (distance) C4'-P energy: -28.355
bonds (distance) P-C4' energy: -25.661
flat angles C4'-P-C4' energy: -34.337
flat angles P-C4'-P energy: -26.383
tors. eta vs tors. theta energy: -52.162
Dist. restrs. and SS energy: 0.159 (S_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: 254
Temperature: 1.000000
Total energy: -600.606786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.606786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.705645 (E_RNA)
where:
Base-Base interactions energy: -444.575
where: short stacking energy: -169.272
Base-Backbone interact. energy: -0.000
local terms energy: -158.730181
where:
bonds (distance) C4'-P energy: -25.662
bonds (distance) P-C4' energy: -21.159
flat angles C4'-P-C4' energy: -33.672
flat angles P-C4'-P energy: -25.542
tors. eta vs tors. theta energy: -52.694
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.600 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -577.214608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.214608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.804257 (E_RNA)
where:
Base-Base interactions energy: -434.959
where: short stacking energy: -166.340
Base-Backbone interact. energy: -0.004
local terms energy: -142.841472
where:
bonds (distance) C4'-P energy: -26.318
bonds (distance) P-C4' energy: -24.086
flat angles C4'-P-C4' energy: -24.982
flat angles P-C4'-P energy: -20.186
tors. eta vs tors. theta energy: -47.270
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -583.837863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.837863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.019045 (E_RNA)
where:
Base-Base interactions energy: -439.647
where: short stacking energy: -165.239
Base-Backbone interact. energy: -0.001
local terms energy: -144.371446
where:
bonds (distance) C4'-P energy: -22.699
bonds (distance) P-C4' energy: -20.786
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -23.229
tors. eta vs tors. theta energy: -48.453
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -574.927401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.927401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.347758 (E_RNA)
where:
Base-Base interactions energy: -426.647
where: short stacking energy: -164.691
Base-Backbone interact. energy: -0.001
local terms energy: -148.700239
where:
bonds (distance) C4'-P energy: -22.911
bonds (distance) P-C4' energy: -25.113
flat angles C4'-P-C4' energy: -28.747
flat angles P-C4'-P energy: -24.059
tors. eta vs tors. theta energy: -47.870
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: 7, replica: 7
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -513.333936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.333936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.252532 (E_RNA)
where:
Base-Base interactions energy: -383.289
where: short stacking energy: -145.672
Base-Backbone interact. energy: -1.256
local terms energy: -130.707054
where:
bonds (distance) C4'-P energy: -24.739
bonds (distance) P-C4' energy: -19.847
flat angles C4'-P-C4' energy: -23.629
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -38.865
Dist. restrs. and SS energy: 1.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -550.144311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.144311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.405610 (E_RNA)
where:
Base-Base interactions energy: -409.821
where: short stacking energy: -160.991
Base-Backbone interact. energy: -0.445
local terms energy: -140.781037
where:
bonds (distance) C4'-P energy: -19.999
bonds (distance) P-C4' energy: -20.523
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -22.448
tors. eta vs tors. theta energy: -46.712
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -562.169643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.169643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.377982 (E_RNA)
where:
Base-Base interactions energy: -426.043
where: short stacking energy: -162.238
Base-Backbone interact. energy: -0.002
local terms energy: -137.097498
where:
bonds (distance) C4'-P energy: -19.947
bonds (distance) P-C4' energy: -18.151
flat angles C4'-P-C4' energy: -28.171
flat angles P-C4'-P energy: -21.352
tors. eta vs tors. theta energy: -49.478
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -500.986608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.986608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.392186 (E_RNA)
where:
Base-Base interactions energy: -374.663
where: short stacking energy: -133.246
Base-Backbone interact. energy: -0.830
local terms energy: -126.899298
where:
bonds (distance) C4'-P energy: -17.424
bonds (distance) P-C4' energy: -24.677
flat angles C4'-P-C4' energy: -26.363
flat angles P-C4'-P energy: -19.880
tors. eta vs tors. theta energy: -38.555
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: 1, replica: 8
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -614.710781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.710781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.830401 (E_RNA)
where:
Base-Base interactions energy: -448.182
where: short stacking energy: -170.289
Base-Backbone interact. energy: -0.575
local terms energy: -166.073176
where:
bonds (distance) C4'-P energy: -28.355
bonds (distance) P-C4' energy: -31.550
flat angles C4'-P-C4' energy: -32.715
flat angles P-C4'-P energy: -26.182
tors. eta vs tors. theta energy: -47.273
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -607.893398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.893398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.049442 (E_RNA)
where:
Base-Base interactions energy: -443.692
where: short stacking energy: -170.498
Base-Backbone interact. energy: -0.001
local terms energy: -165.064073
where:
bonds (distance) C4'-P energy: -24.137
bonds (distance) P-C4' energy: -31.764
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -27.190
tors. eta vs tors. theta energy: -50.790
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -598.432584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.432584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.749931 (E_RNA)
where:
Base-Base interactions energy: -442.082
where: short stacking energy: -173.777
Base-Backbone interact. energy: -0.003
local terms energy: -156.665179
where:
bonds (distance) C4'-P energy: -30.847
bonds (distance) P-C4' energy: -22.036
flat angles C4'-P-C4' energy: -32.093
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -51.015
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -592.220631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.220631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.513375 (E_RNA)
where:
Base-Base interactions energy: -428.545
where: short stacking energy: -165.885
Base-Backbone interact. energy: -0.001
local terms energy: -163.968038
where:
bonds (distance) C4'-P energy: -25.274
bonds (distance) P-C4' energy: -31.968
flat angles C4'-P-C4' energy: -33.024
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -50.762
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -586.822832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.822832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.077636 (E_RNA)
where:
Base-Base interactions energy: -433.274
where: short stacking energy: -158.365
Base-Backbone interact. energy: -0.002
local terms energy: -153.802476
where:
bonds (distance) C4'-P energy: -24.704
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -26.752
flat angles P-C4'-P energy: -24.612
tors. eta vs tors. theta energy: -49.336
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -575.601550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.601550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.162916 (E_RNA)
where:
Base-Base interactions energy: -430.590
where: short stacking energy: -164.184
Base-Backbone interact. energy: -0.047
local terms energy: -145.755260
where:
bonds (distance) C4'-P energy: -19.989
bonds (distance) P-C4' energy: -21.720
flat angles C4'-P-C4' energy: -30.965
flat angles P-C4'-P energy: -23.816
tors. eta vs tors. theta energy: -49.266
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -522.559913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.559913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.761920 (E_RNA)
where:
Base-Base interactions energy: -388.313
where: short stacking energy: -146.969
Base-Backbone interact. energy: 0.144
local terms energy: -136.592774
where:
bonds (distance) C4'-P energy: -21.591
bonds (distance) P-C4' energy: -27.262
flat angles C4'-P-C4' energy: -30.014
flat angles P-C4'-P energy: -17.486
tors. eta vs tors. theta energy: -40.240
Dist. restrs. and SS energy: 2.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -561.125291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.125291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.589397 (E_RNA)
where:
Base-Base interactions energy: -413.398
where: short stacking energy: -156.448
Base-Backbone interact. energy: -0.002
local terms energy: -148.189824
where:
bonds (distance) C4'-P energy: -22.478
bonds (distance) P-C4' energy: -26.090
flat angles C4'-P-C4' energy: -28.912
flat angles P-C4'-P energy: -21.386
tors. eta vs tors. theta energy: -49.324
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -557.125625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.125625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.610557 (E_RNA)
where:
Base-Base interactions energy: -421.308
where: short stacking energy: -163.770
Base-Backbone interact. energy: -0.020
local terms energy: -136.282363
where:
bonds (distance) C4'-P energy: -9.477
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -30.187
flat angles P-C4'-P energy: -18.621
tors. eta vs tors. theta energy: -49.659
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: 10, replica: 4
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -496.618647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.618647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.607278 (E_RNA)
where:
Base-Base interactions energy: -370.598
where: short stacking energy: -137.666
Base-Backbone interact. energy: -0.418
local terms energy: -131.591070
where:
bonds (distance) C4'-P energy: -24.649
bonds (distance) P-C4' energy: -24.157
flat angles C4'-P-C4' energy: -25.020
flat angles P-C4'-P energy: -19.157
tors. eta vs tors. theta energy: -38.609
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: 1, replica: 8
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -610.843345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.843345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.108757 (E_RNA)
where:
Base-Base interactions energy: -439.792
where: short stacking energy: -167.550
Base-Backbone interact. energy: -0.124
local terms energy: -171.193122
where:
bonds (distance) C4'-P energy: -27.773
bonds (distance) P-C4' energy: -31.667
flat angles C4'-P-C4' energy: -36.674
flat angles P-C4'-P energy: -25.962
tors. eta vs tors. theta energy: -49.117
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -607.114568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.114568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.168764 (E_RNA)
where:
Base-Base interactions energy: -454.144
where: short stacking energy: -172.694
Base-Backbone interact. energy: -0.000
local terms energy: -153.024916
where:
bonds (distance) C4'-P energy: -26.288
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -29.619
flat angles P-C4'-P energy: -24.239
tors. eta vs tors. theta energy: -48.642
Dist. restrs. and SS energy: 0.054 (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: 1
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -606.983545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.983545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.160061 (E_RNA)
where:
Base-Base interactions energy: -440.494
where: short stacking energy: -171.278
Base-Backbone interact. energy: -0.123
local terms energy: -166.543871
where:
bonds (distance) C4'-P energy: -29.857
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -32.698
flat angles P-C4'-P energy: -21.922
tors. eta vs tors. theta energy: -50.922
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: 10
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -585.450760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.450760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.543958 (E_RNA)
where:
Base-Base interactions energy: -432.968
where: short stacking energy: -165.962
Base-Backbone interact. energy: -0.046
local terms energy: -152.530826
where:
bonds (distance) C4'-P energy: -25.054
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -16.479
tors. eta vs tors. theta energy: -50.745
Dist. restrs. and SS energy: 0.093 (S_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: 256
Temperature: 1.100000
Total energy: -570.742981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.742981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.984341 (E_RNA)
where:
Base-Base interactions energy: -433.536
where: short stacking energy: -167.627
Base-Backbone interact. energy: -0.002
local terms energy: -137.447040
where:
bonds (distance) C4'-P energy: -20.244
bonds (distance) P-C4' energy: -19.774
flat angles C4'-P-C4' energy: -27.753
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -46.855
Dist. restrs. and SS energy: 0.241 (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: 5
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -567.673769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.673769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.780877 (E_RNA)
where:
Base-Base interactions energy: -417.520
where: short stacking energy: -156.929
Base-Backbone interact. energy: -0.002
local terms energy: -151.258171
where:
bonds (distance) C4'-P energy: -24.186
bonds (distance) P-C4' energy: -27.380
flat angles C4'-P-C4' energy: -29.296
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -49.643
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: 7, replica: 2
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -569.106274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.106274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.235966 (E_RNA)
where:
Base-Base interactions energy: -417.596
where: short stacking energy: -160.713
Base-Backbone interact. energy: -0.239
local terms energy: -151.400293
where:
bonds (distance) C4'-P energy: -26.255
bonds (distance) P-C4' energy: -24.716
flat angles C4'-P-C4' energy: -27.515
flat angles P-C4'-P energy: -24.594
tors. eta vs tors. theta energy: -48.321
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -526.381021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.381021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.366735 (E_RNA)
where:
Base-Base interactions energy: -388.290
where: short stacking energy: -145.264
Base-Backbone interact. energy: 1.311
local terms energy: -140.388600
where:
bonds (distance) C4'-P energy: -21.865
bonds (distance) P-C4' energy: -25.033
flat angles C4'-P-C4' energy: -33.196
flat angles P-C4'-P energy: -21.749
tors. eta vs tors. theta energy: -38.546
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -548.435017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.435017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.976943 (E_RNA)
where:
Base-Base interactions energy: -409.078
where: short stacking energy: -154.588
Base-Backbone interact. energy: -0.002
local terms energy: -140.290971
where:
bonds (distance) C4'-P energy: -20.591
bonds (distance) P-C4' energy: -21.513
flat angles C4'-P-C4' energy: -28.083
flat angles P-C4'-P energy: -21.991
tors. eta vs tors. theta energy: -48.114
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -499.938052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.938052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.574442 (E_RNA)
where:
Base-Base interactions energy: -377.784
where: short stacking energy: -144.321
Base-Backbone interact. energy: 0.391
local terms energy: -125.181472
where:
bonds (distance) C4'-P energy: -25.505
bonds (distance) P-C4' energy: -24.223
flat angles C4'-P-C4' energy: -17.517
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -41.278
Dist. restrs. and SS energy: 2.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -606.143637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.143637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.316295 (E_RNA)
where:
Base-Base interactions energy: -444.752
where: short stacking energy: -168.620
Base-Backbone interact. energy: -0.003
local terms energy: -161.561200
where:
bonds (distance) C4'-P energy: -29.981
bonds (distance) P-C4' energy: -27.107
flat angles C4'-P-C4' energy: -34.588
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: -48.436
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -596.935953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.935953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.041925 (E_RNA)
where:
Base-Base interactions energy: -433.100
where: short stacking energy: -168.818
Base-Backbone interact. energy: -0.608
local terms energy: -163.334108
where:
bonds (distance) C4'-P energy: -29.265
bonds (distance) P-C4' energy: -27.287
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -24.446
tors. eta vs tors. theta energy: -50.941
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -603.176754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.176754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.288287 (E_RNA)
where:
Base-Base interactions energy: -443.808
where: short stacking energy: -173.803
Base-Backbone interact. energy: -0.125
local terms energy: -159.356181
where:
bonds (distance) C4'-P energy: -28.815
bonds (distance) P-C4' energy: -23.092
flat angles C4'-P-C4' energy: -31.060
flat angles P-C4'-P energy: -26.457
tors. eta vs tors. theta energy: -49.932
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -599.887146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.887146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.241474 (E_RNA)
where:
Base-Base interactions energy: -445.233
where: short stacking energy: -173.424
Base-Backbone interact. energy: -0.216
local terms energy: -154.792024
where:
bonds (distance) C4'-P energy: -26.195
bonds (distance) P-C4' energy: -23.642
flat angles C4'-P-C4' energy: -32.511
flat angles P-C4'-P energy: -23.302
tors. eta vs tors. theta energy: -49.141
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: 5, replica: 9
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -583.650356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.650356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.851356 (E_RNA)
where:
Base-Base interactions energy: -436.848
where: short stacking energy: -168.028
Base-Backbone interact. energy: -0.001
local terms energy: -147.002805
where:
bonds (distance) C4'-P energy: -20.265
bonds (distance) P-C4' energy: -23.751
flat angles C4'-P-C4' energy: -28.592
flat angles P-C4'-P energy: -24.006
tors. eta vs tors. theta energy: -50.389
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -579.260894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.260894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.825967 (E_RNA)
where:
Base-Base interactions energy: -432.070
where: short stacking energy: -168.624
Base-Backbone interact. energy: -0.001
local terms energy: -147.754492
where:
bonds (distance) C4'-P energy: -23.345
bonds (distance) P-C4' energy: -24.372
flat angles C4'-P-C4' energy: -30.498
flat angles P-C4'-P energy: -21.180
tors. eta vs tors. theta energy: -48.360
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: 7, replica: 5
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -562.988838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.988838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.108242 (E_RNA)
where:
Base-Base interactions energy: -421.427
where: short stacking energy: -151.775
Base-Backbone interact. energy: -0.001
local terms energy: -141.680360
where:
bonds (distance) C4'-P energy: -24.488
bonds (distance) P-C4' energy: -24.129
flat angles C4'-P-C4' energy: -27.800
flat angles P-C4'-P energy: -18.611
tors. eta vs tors. theta energy: -46.653
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -564.060042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.060042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.349149 (E_RNA)
where:
Base-Base interactions energy: -417.136
where: short stacking energy: -153.694
Base-Backbone interact. energy: -0.299
local terms energy: -146.914299
where:
bonds (distance) C4'-P energy: -27.584
bonds (distance) P-C4' energy: -22.085
flat angles C4'-P-C4' energy: -27.265
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -47.542
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: 9, replica: 7
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -520.114237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.114237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.781833 (E_RNA)
where:
Base-Base interactions energy: -396.477
where: short stacking energy: -144.759
Base-Backbone interact. energy: -0.480
local terms energy: -123.824935
where:
bonds (distance) C4'-P energy: -14.875
bonds (distance) P-C4' energy: -22.867
flat angles C4'-P-C4' energy: -24.455
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -38.886
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: 10, replica: 4
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -515.383717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.383717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.211886 (E_RNA)
where:
Base-Base interactions energy: -380.322
where: short stacking energy: -137.778
Base-Backbone interact. energy: -1.261
local terms energy: -134.628208
where:
bonds (distance) C4'-P energy: -18.626
bonds (distance) P-C4' energy: -31.803
flat angles C4'-P-C4' energy: -23.632
flat angles P-C4'-P energy: -19.752
tors. eta vs tors. theta energy: -40.816
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: 1, replica: 8
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -607.943158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.943158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.091760 (E_RNA)
where:
Base-Base interactions energy: -453.404
where: short stacking energy: -175.468
Base-Backbone interact. energy: -0.247
local terms energy: -154.440875
where:
bonds (distance) C4'-P energy: -23.911
bonds (distance) P-C4' energy: -25.140
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -22.846
tors. eta vs tors. theta energy: -51.308
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -602.468495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.468495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.787855 (E_RNA)
where:
Base-Base interactions energy: -440.646
where: short stacking energy: -170.441
Base-Backbone interact. energy: -0.042
local terms energy: -162.100802
where:
bonds (distance) C4'-P energy: -26.418
bonds (distance) P-C4' energy: -28.150
flat angles C4'-P-C4' energy: -35.236
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -49.571
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -609.556749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.556749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.837783 (E_RNA)
where:
Base-Base interactions energy: -452.464
where: short stacking energy: -173.057
Base-Backbone interact. energy: -0.001
local terms energy: -157.372605
where:
bonds (distance) C4'-P energy: -29.228
bonds (distance) P-C4' energy: -25.576
flat angles C4'-P-C4' energy: -29.775
flat angles P-C4'-P energy: -23.922
tors. eta vs tors. theta energy: -48.872
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -592.929841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.929841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.676121 (E_RNA)
where:
Base-Base interactions energy: -436.542
where: short stacking energy: -169.923
Base-Backbone interact. energy: -0.001
local terms energy: -157.133646
where:
bonds (distance) C4'-P energy: -24.189
bonds (distance) P-C4' energy: -27.154
flat angles C4'-P-C4' energy: -34.082
flat angles P-C4'-P energy: -21.016
tors. eta vs tors. theta energy: -50.692
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -577.898504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.898504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.011714 (E_RNA)
where:
Base-Base interactions energy: -422.355
where: short stacking energy: -159.567
Base-Backbone interact. energy: -0.005
local terms energy: -155.651411
where:
bonds (distance) C4'-P energy: -24.602
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -29.020
flat angles P-C4'-P energy: -25.809
tors. eta vs tors. theta energy: -47.939
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -584.288468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.288468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.429548 (E_RNA)
where:
Base-Base interactions energy: -429.056
where: short stacking energy: -164.278
Base-Backbone interact. energy: -0.697
local terms energy: -154.676424
where:
bonds (distance) C4'-P energy: -28.045
bonds (distance) P-C4' energy: -23.651
flat angles C4'-P-C4' energy: -31.472
flat angles P-C4'-P energy: -21.364
tors. eta vs tors. theta energy: -50.144
Dist. restrs. and SS energy: 0.141 (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: 6
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -558.738927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.738927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.836572 (E_RNA)
where:
Base-Base interactions energy: -418.331
where: short stacking energy: -159.096
Base-Backbone interact. energy: -0.201
local terms energy: -141.482397
where:
bonds (distance) C4'-P energy: -23.688
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -26.755
flat angles P-C4'-P energy: -16.432
tors. eta vs tors. theta energy: -48.430
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -558.839608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.839608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.259678 (E_RNA)
where:
Base-Base interactions energy: -417.446
where: short stacking energy: -152.153
Base-Backbone interact. energy: -0.001
local terms energy: -141.813017
where:
bonds (distance) C4'-P energy: -21.850
bonds (distance) P-C4' energy: -25.111
flat angles C4'-P-C4' energy: -28.624
flat angles P-C4'-P energy: -19.556
tors. eta vs tors. theta energy: -46.672
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: 9, replica: 4
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -502.381820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.381820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.081630 (E_RNA)
where:
Base-Base interactions energy: -384.326
where: short stacking energy: -139.719
Base-Backbone interact. energy: 1.317
local terms energy: -121.071983
where:
bonds (distance) C4'-P energy: -16.989
bonds (distance) P-C4' energy: -22.702
flat angles C4'-P-C4' energy: -23.051
flat angles P-C4'-P energy: -16.485
tors. eta vs tors. theta energy: -41.845
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -508.530785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.530785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.626832 (E_RNA)
where:
Base-Base interactions energy: -380.678
where: short stacking energy: -150.304
Base-Backbone interact. energy: -0.844
local terms energy: -128.105193
where:
bonds (distance) C4'-P energy: -17.193
bonds (distance) P-C4' energy: -30.100
flat angles C4'-P-C4' energy: -25.196
flat angles P-C4'-P energy: -15.500
tors. eta vs tors. theta energy: -40.116
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -600.314468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.314468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.839058 (E_RNA)
where:
Base-Base interactions energy: -437.944
where: short stacking energy: -163.816
Base-Backbone interact. energy: -0.005
local terms energy: -162.889678
where:
bonds (distance) C4'-P energy: -31.782
bonds (distance) P-C4' energy: -26.145
flat angles C4'-P-C4' energy: -33.088
flat angles P-C4'-P energy: -23.285
tors. eta vs tors. theta energy: -48.589
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: 3
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -604.648261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.648261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.807887 (E_RNA)
where:
Base-Base interactions energy: -438.523
where: short stacking energy: -169.568
Base-Backbone interact. energy: -0.002
local terms energy: -167.052935
where:
bonds (distance) C4'-P energy: -28.677
bonds (distance) P-C4' energy: -30.924
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -23.997
tors. eta vs tors. theta energy: -51.658
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -600.229886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.229886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.263881 (E_RNA)
where:
Base-Base interactions energy: -440.412
where: short stacking energy: -171.422
Base-Backbone interact. energy: -0.001
local terms energy: -159.850860
where:
bonds (distance) C4'-P energy: -27.094
bonds (distance) P-C4' energy: -25.798
flat angles C4'-P-C4' energy: -34.031
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -48.570
Dist. restrs. and SS energy: 0.034 (S_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: 259
Temperature: 1.050000
Total energy: -586.400876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.400876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.476515 (E_RNA)
where:
Base-Base interactions energy: -433.490
where: short stacking energy: -160.057
Base-Backbone interact. energy: -0.000
local terms energy: -152.986237
where:
bonds (distance) C4'-P energy: -24.591
bonds (distance) P-C4' energy: -23.986
flat angles C4'-P-C4' energy: -32.165
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -49.178
Dist. restrs. and SS energy: 0.076 (S_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: 259
Temperature: 1.100000
Total energy: -590.413155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.413155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.698160 (E_RNA)
where:
Base-Base interactions energy: -437.277
where: short stacking energy: -167.380
Base-Backbone interact. energy: -0.240
local terms energy: -153.181002
where:
bonds (distance) C4'-P energy: -27.872
bonds (distance) P-C4' energy: -24.440
flat angles C4'-P-C4' energy: -31.124
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -47.082
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -574.050859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.050859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.683077 (E_RNA)
where:
Base-Base interactions energy: -419.124
where: short stacking energy: -162.671
Base-Backbone interact. energy: -0.001
local terms energy: -155.558008
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -28.384
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -48.698
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -560.304023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.304023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.740807 (E_RNA)
where:
Base-Base interactions energy: -415.382
where: short stacking energy: -161.069
Base-Backbone interact. energy: -0.302
local terms energy: -145.057346
where:
bonds (distance) C4'-P energy: -19.804
bonds (distance) P-C4' energy: -26.185
flat angles C4'-P-C4' energy: -32.413
flat angles P-C4'-P energy: -18.934
tors. eta vs tors. theta energy: -47.721
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -515.682833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.682833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.595255 (E_RNA)
where:
Base-Base interactions energy: -384.502
where: short stacking energy: -136.378
Base-Backbone interact. energy: 0.181
local terms energy: -132.274269
where:
bonds (distance) C4'-P energy: -24.194
bonds (distance) P-C4' energy: -20.501
flat angles C4'-P-C4' energy: -27.869
flat angles P-C4'-P energy: -18.193
tors. eta vs tors. theta energy: -41.517
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -555.702571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.702571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.221103 (E_RNA)
where:
Base-Base interactions energy: -420.285
where: short stacking energy: -160.366
Base-Backbone interact. energy: -0.004
local terms energy: -135.932744
where:
bonds (distance) C4'-P energy: -21.097
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -23.529
flat angles P-C4'-P energy: -19.306
tors. eta vs tors. theta energy: -46.201
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -528.706769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.706769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.230615 (E_RNA)
where:
Base-Base interactions energy: -394.827
where: short stacking energy: -149.145
Base-Backbone interact. energy: 1.674
local terms energy: -136.078231
where:
bonds (distance) C4'-P energy: -19.486
bonds (distance) P-C4' energy: -25.516
flat angles C4'-P-C4' energy: -29.297
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -38.907
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -609.410971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.410971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.488677 (E_RNA)
where:
Base-Base interactions energy: -445.722
where: short stacking energy: -170.704
Base-Backbone interact. energy: -0.239
local terms energy: -163.528240
where:
bonds (distance) C4'-P energy: -24.737
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -32.883
flat angles P-C4'-P energy: -26.636
tors. eta vs tors. theta energy: -49.968
Dist. restrs. and SS energy: 0.078 (S_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: 260
Temperature: 0.950000
Total energy: -607.111979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.111979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.316203 (E_RNA)
where:
Base-Base interactions energy: -442.053
where: short stacking energy: -169.028
Base-Backbone interact. energy: -0.002
local terms energy: -165.261304
where:
bonds (distance) C4'-P energy: -30.669
bonds (distance) P-C4' energy: -29.476
flat angles C4'-P-C4' energy: -30.168
flat angles P-C4'-P energy: -25.275
tors. eta vs tors. theta energy: -49.673
Dist. restrs. and SS energy: 0.204 (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: 9
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -606.674560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.674560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.794347 (E_RNA)
where:
Base-Base interactions energy: -445.036
where: short stacking energy: -166.371
Base-Backbone interact. energy: -0.001
local terms energy: -161.757278
where:
bonds (distance) C4'-P energy: -24.182
bonds (distance) P-C4' energy: -27.791
flat angles C4'-P-C4' energy: -33.164
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -52.256
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -592.703371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.703371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.334305 (E_RNA)
where:
Base-Base interactions energy: -432.573
where: short stacking energy: -160.292
Base-Backbone interact. energy: -0.001
local terms energy: -160.760729
where:
bonds (distance) C4'-P energy: -26.728
bonds (distance) P-C4' energy: -31.508
flat angles C4'-P-C4' energy: -32.408
flat angles P-C4'-P energy: -20.801
tors. eta vs tors. theta energy: -49.315
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: 1
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -585.968100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.968100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.459144 (E_RNA)
where:
Base-Base interactions energy: -443.572
where: short stacking energy: -168.549
Base-Backbone interact. energy: -0.041
local terms energy: -142.846128
where:
bonds (distance) C4'-P energy: -20.823
bonds (distance) P-C4' energy: -22.392
flat angles C4'-P-C4' energy: -30.476
flat angles P-C4'-P energy: -22.562
tors. eta vs tors. theta energy: -46.594
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: 6, replica: 2
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -571.701763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.701763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.131911 (E_RNA)
where:
Base-Base interactions energy: -431.136
where: short stacking energy: -166.441
Base-Backbone interact. energy: -0.001
local terms energy: -140.995604
where:
bonds (distance) C4'-P energy: -18.996
bonds (distance) P-C4' energy: -19.291
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -23.210
tors. eta vs tors. theta energy: -47.785
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -559.684207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.684207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.025737 (E_RNA)
where:
Base-Base interactions energy: -419.510
where: short stacking energy: -160.045
Base-Backbone interact. energy: -0.004
local terms energy: -140.510907
where:
bonds (distance) C4'-P energy: -16.513
bonds (distance) P-C4' energy: -23.607
flat angles C4'-P-C4' energy: -28.978
flat angles P-C4'-P energy: -21.989
tors. eta vs tors. theta energy: -49.424
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -499.855572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.855572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.195833 (E_RNA)
where:
Base-Base interactions energy: -361.837
where: short stacking energy: -125.931
Base-Backbone interact. energy: 0.193
local terms energy: -140.550899
where:
bonds (distance) C4'-P energy: -23.731
bonds (distance) P-C4' energy: -26.643
flat angles C4'-P-C4' energy: -28.205
flat angles P-C4'-P energy: -22.331
tors. eta vs tors. theta energy: -39.641
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: 9, replica: 5
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -552.592881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.592881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.237872 (E_RNA)
where:
Base-Base interactions energy: -411.976
where: short stacking energy: -152.807
Base-Backbone interact. energy: -0.126
local terms energy: -141.136163
where:
bonds (distance) C4'-P energy: -20.093
bonds (distance) P-C4' energy: -17.995
flat angles C4'-P-C4' energy: -35.195
flat angles P-C4'-P energy: -18.595
tors. eta vs tors. theta energy: -49.258
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -500.749912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.749912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.271240 (E_RNA)
where:
Base-Base interactions energy: -369.729
where: short stacking energy: -128.511
Base-Backbone interact. energy: -0.854
local terms energy: -130.687693
where:
bonds (distance) C4'-P energy: -20.773
bonds (distance) P-C4' energy: -26.085
flat angles C4'-P-C4' energy: -22.969
flat angles P-C4'-P energy: -20.650
tors. eta vs tors. theta energy: -40.211
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -609.453772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.453772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.791447 (E_RNA)
where:
Base-Base interactions energy: -450.567
where: short stacking energy: -173.455
Base-Backbone interact. energy: -0.001
local terms energy: -159.223371
where:
bonds (distance) C4'-P energy: -27.259
bonds (distance) P-C4' energy: -28.332
flat angles C4'-P-C4' energy: -32.347
flat angles P-C4'-P energy: -21.089
tors. eta vs tors. theta energy: -50.196
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: 3
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -606.461474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.461474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.766164 (E_RNA)
where:
Base-Base interactions energy: -443.801
where: short stacking energy: -166.647
Base-Backbone interact. energy: -0.002
local terms energy: -163.616066
where:
bonds (distance) C4'-P energy: -30.884
bonds (distance) P-C4' energy: -28.592
flat angles C4'-P-C4' energy: -32.480
flat angles P-C4'-P energy: -23.900
tors. eta vs tors. theta energy: -47.761
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -602.667949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.667949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.774439 (E_RNA)
where:
Base-Base interactions energy: -440.095
where: short stacking energy: -165.757
Base-Backbone interact. energy: -0.014
local terms energy: -162.665440
where:
bonds (distance) C4'-P energy: -23.324
bonds (distance) P-C4' energy: -33.377
flat angles C4'-P-C4' energy: -33.494
flat angles P-C4'-P energy: -22.091
tors. eta vs tors. theta energy: -50.380
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -585.112310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.112310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.602913 (E_RNA)
where:
Base-Base interactions energy: -432.835
where: short stacking energy: -168.076
Base-Backbone interact. energy: -0.364
local terms energy: -152.404538
where:
bonds (distance) C4'-P energy: -22.480
bonds (distance) P-C4' energy: -29.552
flat angles C4'-P-C4' energy: -33.850
flat angles P-C4'-P energy: -17.757
tors. eta vs tors. theta energy: -48.765
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: 1
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -588.879341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.879341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.004413 (E_RNA)
where:
Base-Base interactions energy: -433.301
where: short stacking energy: -160.332
Base-Backbone interact. energy: -0.122
local terms energy: -155.581931
where:
bonds (distance) C4'-P energy: -27.074
bonds (distance) P-C4' energy: -24.551
flat angles C4'-P-C4' energy: -32.123
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -49.911
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -575.319772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.319772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.415922 (E_RNA)
where:
Base-Base interactions energy: -425.031
where: short stacking energy: -159.938
Base-Backbone interact. energy: -0.001
local terms energy: -150.383316
where:
bonds (distance) C4'-P energy: -24.011
bonds (distance) P-C4' energy: -23.522
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -47.746
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -562.486965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.486965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.662926 (E_RNA)
where:
Base-Base interactions energy: -416.201
where: short stacking energy: -158.007
Base-Backbone interact. energy: -0.014
local terms energy: -146.448362
where:
bonds (distance) C4'-P energy: -24.618
bonds (distance) P-C4' energy: -23.175
flat angles C4'-P-C4' energy: -27.393
flat angles P-C4'-P energy: -23.680
tors. eta vs tors. theta energy: -47.581
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -561.667356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.667356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.173975 (E_RNA)
where:
Base-Base interactions energy: -420.222
where: short stacking energy: -160.286
Base-Backbone interact. energy: -0.007
local terms energy: -141.945450
where:
bonds (distance) C4'-P energy: -24.965
bonds (distance) P-C4' energy: -23.785
flat angles C4'-P-C4' energy: -26.367
flat angles P-C4'-P energy: -19.036
tors. eta vs tors. theta energy: -47.793
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: 9, replica: 4
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -517.539662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.539662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.220100 (E_RNA)
where:
Base-Base interactions energy: -387.658
where: short stacking energy: -141.524
Base-Backbone interact. energy: 0.080
local terms energy: -131.642162
where:
bonds (distance) C4'-P energy: -24.049
bonds (distance) P-C4' energy: -20.587
flat angles C4'-P-C4' energy: -26.394
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -38.208
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -503.686476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.686476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.540142 (E_RNA)
where:
Base-Base interactions energy: -374.529
where: short stacking energy: -135.081
Base-Backbone interact. energy: 1.727
local terms energy: -131.737345
where:
bonds (distance) C4'-P energy: -28.476
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -27.354
flat angles P-C4'-P energy: -17.181
tors. eta vs tors. theta energy: -40.439
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -614.378466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.378466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.548201 (E_RNA)
where:
Base-Base interactions energy: -450.950
where: short stacking energy: -173.028
Base-Backbone interact. energy: -0.000
local terms energy: -163.597928
where:
bonds (distance) C4'-P energy: -30.763
bonds (distance) P-C4' energy: -22.807
flat angles C4'-P-C4' energy: -32.943
flat angles P-C4'-P energy: -25.753
tors. eta vs tors. theta energy: -51.331
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -599.202514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.202514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.595533 (E_RNA)
where:
Base-Base interactions energy: -442.158
where: short stacking energy: -166.915
Base-Backbone interact. energy: -0.000
local terms energy: -157.437422
where:
bonds (distance) C4'-P energy: -21.035
bonds (distance) P-C4' energy: -31.339
flat angles C4'-P-C4' energy: -32.131
flat angles P-C4'-P energy: -24.854
tors. eta vs tors. theta energy: -48.078
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: 3, replica: 10
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -591.526164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.526164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.711802 (E_RNA)
where:
Base-Base interactions energy: -438.016
where: short stacking energy: -168.418
Base-Backbone interact. energy: -0.002
local terms energy: -153.694469
where:
bonds (distance) C4'-P energy: -24.138
bonds (distance) P-C4' energy: -27.563
flat angles C4'-P-C4' energy: -28.761
flat angles P-C4'-P energy: -22.892
tors. eta vs tors. theta energy: -50.340
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -595.562755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.562755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.642865 (E_RNA)
where:
Base-Base interactions energy: -446.078
where: short stacking energy: -169.278
Base-Backbone interact. energy: -0.122
local terms energy: -149.443168
where:
bonds (distance) C4'-P energy: -23.904
bonds (distance) P-C4' energy: -22.234
flat angles C4'-P-C4' energy: -28.671
flat angles P-C4'-P energy: -25.231
tors. eta vs tors. theta energy: -49.402
Dist. restrs. and SS energy: 0.080 (S_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: 262
Temperature: 1.100000
Total energy: -604.349103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.349103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.371104 (E_RNA)
where:
Base-Base interactions energy: -444.548
where: short stacking energy: -168.155
Base-Backbone interact. energy: -0.001
local terms energy: -159.822924
where:
bonds (distance) C4'-P energy: -27.977
bonds (distance) P-C4' energy: -24.958
flat angles C4'-P-C4' energy: -29.917
flat angles P-C4'-P energy: -27.318
tors. eta vs tors. theta energy: -49.652
Dist. restrs. and SS energy: 0.022 (S_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: -573.194349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.194349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.680728 (E_RNA)
where:
Base-Base interactions energy: -419.719
where: short stacking energy: -158.974
Base-Backbone interact. energy: -0.005
local terms energy: -153.956847
where:
bonds (distance) C4'-P energy: -25.435
bonds (distance) P-C4' energy: -29.928
flat angles C4'-P-C4' energy: -26.900
flat angles P-C4'-P energy: -24.624
tors. eta vs tors. theta energy: -47.070
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: 5
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -574.891087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.891087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.268178 (E_RNA)
where:
Base-Base interactions energy: -422.398
where: short stacking energy: -155.849
Base-Backbone interact. energy: -0.587
local terms energy: -152.283019
where:
bonds (distance) C4'-P energy: -25.106
bonds (distance) P-C4' energy: -27.318
flat angles C4'-P-C4' energy: -30.451
flat angles P-C4'-P energy: -19.906
tors. eta vs tors. theta energy: -49.503
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -554.714483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.714483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.064226 (E_RNA)
where:
Base-Base interactions energy: -416.234
where: short stacking energy: -153.269
Base-Backbone interact. energy: -0.004
local terms energy: -138.826382
where:
bonds (distance) C4'-P energy: -22.520
bonds (distance) P-C4' energy: -24.209
flat angles C4'-P-C4' energy: -25.409
flat angles P-C4'-P energy: -18.231
tors. eta vs tors. theta energy: -48.458
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: 9, replica: 4
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -522.924322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.924322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.429408 (E_RNA)
where:
Base-Base interactions energy: -399.478
where: short stacking energy: -145.590
Base-Backbone interact. energy: 5.712
local terms energy: -129.663052
where:
bonds (distance) C4'-P energy: -25.085
bonds (distance) P-C4' energy: -18.372
flat angles C4'-P-C4' energy: -27.390
flat angles P-C4'-P energy: -18.967
tors. eta vs tors. theta energy: -39.850
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: 7
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -497.800071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.800071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.784726 (E_RNA)
where:
Base-Base interactions energy: -383.183
where: short stacking energy: -139.121
Base-Backbone interact. energy: 5.439
local terms energy: -121.041263
where:
bonds (distance) C4'-P energy: -18.540
bonds (distance) P-C4' energy: -21.028
flat angles C4'-P-C4' energy: -27.704
flat angles P-C4'-P energy: -17.590
tors. eta vs tors. theta energy: -36.180
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -613.440461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.440461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.662098 (E_RNA)
where:
Base-Base interactions energy: -451.130
where: short stacking energy: -177.174
Base-Backbone interact. energy: -0.004
local terms energy: -162.528144
where:
bonds (distance) C4'-P energy: -28.764
bonds (distance) P-C4' energy: -29.670
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -23.247
tors. eta vs tors. theta energy: -49.831
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -613.188854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.188854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.496448 (E_RNA)
where:
Base-Base interactions energy: -445.042
where: short stacking energy: -168.709
Base-Backbone interact. energy: -0.003
local terms energy: -168.451910
where:
bonds (distance) C4'-P energy: -28.470
bonds (distance) P-C4' energy: -33.551
flat angles C4'-P-C4' energy: -33.988
flat angles P-C4'-P energy: -22.938
tors. eta vs tors. theta energy: -49.506
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -591.033915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.033915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.566226 (E_RNA)
where:
Base-Base interactions energy: -436.070
where: short stacking energy: -172.478
Base-Backbone interact. energy: -0.588
local terms energy: -154.908348
where:
bonds (distance) C4'-P energy: -21.818
bonds (distance) P-C4' energy: -29.538
flat angles C4'-P-C4' energy: -30.378
flat angles P-C4'-P energy: -23.487
tors. eta vs tors. theta energy: -49.688
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -593.494189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.494189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.737575 (E_RNA)
where:
Base-Base interactions energy: -432.992
where: short stacking energy: -169.672
Base-Backbone interact. energy: -0.000
local terms energy: -160.745658
where:
bonds (distance) C4'-P energy: -28.640
bonds (distance) P-C4' energy: -22.737
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -28.188
tors. eta vs tors. theta energy: -49.285
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -595.370609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.370609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.124449 (E_RNA)
where:
Base-Base interactions energy: -429.932
where: short stacking energy: -168.117
Base-Backbone interact. energy: -0.332
local terms energy: -165.859964
where:
bonds (distance) C4'-P energy: -32.436
bonds (distance) P-C4' energy: -25.556
flat angles C4'-P-C4' energy: -33.536
flat angles P-C4'-P energy: -24.885
tors. eta vs tors. theta energy: -49.446
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: 6, replica: 5
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -574.002186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.002186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.352944 (E_RNA)
where:
Base-Base interactions energy: -425.444
where: short stacking energy: -156.215
Base-Backbone interact. energy: -0.000
local terms energy: -148.908692
where:
bonds (distance) C4'-P energy: -27.429
bonds (distance) P-C4' energy: -24.425
flat angles C4'-P-C4' energy: -29.343
flat angles P-C4'-P energy: -19.125
tors. eta vs tors. theta energy: -48.587
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -559.215428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.215428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.520398 (E_RNA)
where:
Base-Base interactions energy: -408.702
where: short stacking energy: -156.689
Base-Backbone interact. energy: -0.022
local terms energy: -150.796544
where:
bonds (distance) C4'-P energy: -19.425
bonds (distance) P-C4' energy: -27.553
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -24.389
tors. eta vs tors. theta energy: -48.873
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -561.885399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.885399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.213411 (E_RNA)
where:
Base-Base interactions energy: -415.249
where: short stacking energy: -154.704
Base-Backbone interact. energy: -0.001
local terms energy: -148.230761
where:
bonds (distance) C4'-P energy: -14.990
bonds (distance) P-C4' energy: -28.984
flat angles C4'-P-C4' energy: -30.511
flat angles P-C4'-P energy: -26.625
tors. eta vs tors. theta energy: -47.121
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -513.276503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.276503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.737531 (E_RNA)
where:
Base-Base interactions energy: -380.152
where: short stacking energy: -141.209
Base-Backbone interact. energy: 0.228
local terms energy: -134.813648
where:
bonds (distance) C4'-P energy: -20.205
bonds (distance) P-C4' energy: -26.948
flat angles C4'-P-C4' energy: -28.451
flat angles P-C4'-P energy: -19.974
tors. eta vs tors. theta energy: -39.235
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: 10, replica: 7
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -517.155874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.155874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.212688 (E_RNA)
where:
Base-Base interactions energy: -393.192
where: short stacking energy: -145.642
Base-Backbone interact. energy: -0.668
local terms energy: -125.352702
where:
bonds (distance) C4'-P energy: -18.961
bonds (distance) P-C4' energy: -20.809
flat angles C4'-P-C4' energy: -30.640
flat angles P-C4'-P energy: -18.649
tors. eta vs tors. theta energy: -36.294
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: 1, replica: 3
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -607.212964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.212964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.267920 (E_RNA)
where:
Base-Base interactions energy: -452.843
where: short stacking energy: -173.427
Base-Backbone interact. energy: -0.001
local terms energy: -154.424271
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -23.460
flat angles C4'-P-C4' energy: -31.329
flat angles P-C4'-P energy: -25.617
tors. eta vs tors. theta energy: -50.195
Dist. restrs. and SS energy: 0.055 (S_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: 264
Temperature: 0.950000
Total energy: -598.808725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.808725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.960314 (E_RNA)
where:
Base-Base interactions energy: -443.670
where: short stacking energy: -170.710
Base-Backbone interact. energy: -0.006
local terms energy: -155.285240
where:
bonds (distance) C4'-P energy: -19.170
bonds (distance) P-C4' energy: -33.903
flat angles C4'-P-C4' energy: -28.803
flat angles P-C4'-P energy: -22.720
tors. eta vs tors. theta energy: -50.689
Dist. restrs. and SS energy: 0.152 (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: 8
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -595.122380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.122380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.347816 (E_RNA)
where:
Base-Base interactions energy: -438.875
where: short stacking energy: -168.319
Base-Backbone interact. energy: -0.001
local terms energy: -156.472314
where:
bonds (distance) C4'-P energy: -23.669
bonds (distance) P-C4' energy: -25.990
flat angles C4'-P-C4' energy: -33.969
flat angles P-C4'-P energy: -24.803
tors. eta vs tors. theta energy: -48.042
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -589.190474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.190474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.649344 (E_RNA)
where:
Base-Base interactions energy: -427.669
where: short stacking energy: -166.781
Base-Backbone interact. energy: -0.042
local terms energy: -161.937968
where:
bonds (distance) C4'-P energy: -23.360
bonds (distance) P-C4' energy: -31.903
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -25.134
tors. eta vs tors. theta energy: -49.721
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -593.192076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.192076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.558985 (E_RNA)
where:
Base-Base interactions energy: -434.962
where: short stacking energy: -167.781
Base-Backbone interact. energy: -0.003
local terms energy: -158.594112
where:
bonds (distance) C4'-P energy: -25.528
bonds (distance) P-C4' energy: -28.430
flat angles C4'-P-C4' energy: -30.749
flat angles P-C4'-P energy: -25.018
tors. eta vs tors. theta energy: -48.868
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: 6, replica: 9
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -574.307027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.307027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.518724 (E_RNA)
where:
Base-Base interactions energy: -422.158
where: short stacking energy: -161.753
Base-Backbone interact. energy: -0.373
local terms energy: -151.987026
where:
bonds (distance) C4'-P energy: -21.486
bonds (distance) P-C4' energy: -21.754
flat angles C4'-P-C4' energy: -31.260
flat angles P-C4'-P energy: -26.237
tors. eta vs tors. theta energy: -51.251
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -571.633972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.633972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.032370 (E_RNA)
where:
Base-Base interactions energy: -413.214
where: short stacking energy: -163.710
Base-Backbone interact. energy: -0.001
local terms energy: -158.817104
where:
bonds (distance) C4'-P energy: -25.987
bonds (distance) P-C4' energy: -26.663
flat angles C4'-P-C4' energy: -32.257
flat angles P-C4'-P energy: -23.395
tors. eta vs tors. theta energy: -50.516
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -558.834521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.834521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.101677 (E_RNA)
where:
Base-Base interactions energy: -418.475
where: short stacking energy: -154.250
Base-Backbone interact. energy: -0.006
local terms energy: -141.684023
where:
bonds (distance) C4'-P energy: -25.779
bonds (distance) P-C4' energy: -18.335
flat angles C4'-P-C4' energy: -30.036
flat angles P-C4'-P energy: -18.790
tors. eta vs tors. theta energy: -48.744
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -514.049149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.049149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.516223 (E_RNA)
where:
Base-Base interactions energy: -385.732
where: short stacking energy: -143.734
Base-Backbone interact. energy: -0.205
local terms energy: -128.789890
where:
bonds (distance) C4'-P energy: -22.574
bonds (distance) P-C4' energy: -24.083
flat angles C4'-P-C4' energy: -24.418
flat angles P-C4'-P energy: -20.356
tors. eta vs tors. theta energy: -37.360
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -499.843214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.843214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.391444 (E_RNA)
where:
Base-Base interactions energy: -369.603
where: short stacking energy: -138.666
Base-Backbone interact. energy: 3.551
local terms energy: -136.339408
where:
bonds (distance) C4'-P energy: -23.388
bonds (distance) P-C4' energy: -26.070
flat angles C4'-P-C4' energy: -27.825
flat angles P-C4'-P energy: -19.497
tors. eta vs tors. theta energy: -39.559
Dist. restrs. and SS energy: 2.548 (S_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: 265
Temperature: 0.900000
Total energy: -609.506284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.506284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.520201 (E_RNA)
where:
Base-Base interactions energy: -449.161
where: short stacking energy: -175.629
Base-Backbone interact. energy: -0.001
local terms energy: -160.357985
where:
bonds (distance) C4'-P energy: -24.389
bonds (distance) P-C4' energy: -36.177
flat angles C4'-P-C4' energy: -31.937
flat angles P-C4'-P energy: -19.064
tors. eta vs tors. theta energy: -48.791
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -602.308524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.308524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.529352 (E_RNA)
where:
Base-Base interactions energy: -439.051
where: short stacking energy: -171.363
Base-Backbone interact. energy: -0.123
local terms energy: -163.355647
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -29.330
flat angles C4'-P-C4' energy: -31.376
flat angles P-C4'-P energy: -26.215
tors. eta vs tors. theta energy: -50.501
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: 10
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -600.428120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.428120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.026169 (E_RNA)
where:
Base-Base interactions energy: -430.000
where: short stacking energy: -166.889
Base-Backbone interact. energy: -0.001
local terms energy: -171.024844
where:
bonds (distance) C4'-P energy: -31.148
bonds (distance) P-C4' energy: -26.655
flat angles C4'-P-C4' energy: -35.136
flat angles P-C4'-P energy: -27.188
tors. eta vs tors. theta energy: -50.898
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -589.962525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.962525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.244548 (E_RNA)
where:
Base-Base interactions energy: -434.269
where: short stacking energy: -165.578
Base-Backbone interact. energy: -0.001
local terms energy: -155.974511
where:
bonds (distance) C4'-P energy: -23.906
bonds (distance) P-C4' energy: -26.153
flat angles C4'-P-C4' energy: -32.793
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -48.773
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -588.074960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.074960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.386466 (E_RNA)
where:
Base-Base interactions energy: -429.147
where: short stacking energy: -164.104
Base-Backbone interact. energy: -0.000
local terms energy: -159.239340
where:
bonds (distance) C4'-P energy: -23.143
bonds (distance) P-C4' energy: -30.481
flat angles C4'-P-C4' energy: -28.173
flat angles P-C4'-P energy: -26.603
tors. eta vs tors. theta energy: -50.840
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -580.155770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.155770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.650447 (E_RNA)
where:
Base-Base interactions energy: -437.654
where: short stacking energy: -166.969
Base-Backbone interact. energy: -0.001
local terms energy: -142.995910
where:
bonds (distance) C4'-P energy: -20.624
bonds (distance) P-C4' energy: -22.744
flat angles C4'-P-C4' energy: -29.854
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -48.743
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: 9
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -563.852347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.852347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.974164 (E_RNA)
where:
Base-Base interactions energy: -420.128
where: short stacking energy: -155.946
Base-Backbone interact. energy: -0.000
local terms energy: -143.845916
where:
bonds (distance) C4'-P energy: -28.591
bonds (distance) P-C4' energy: -19.269
flat angles C4'-P-C4' energy: -27.390
flat angles P-C4'-P energy: -22.418
tors. eta vs tors. theta energy: -46.178
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -543.691100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.691100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.981548 (E_RNA)
where:
Base-Base interactions energy: -409.242
where: short stacking energy: -157.409
Base-Backbone interact. energy: -0.002
local terms energy: -135.020886
where:
bonds (distance) C4'-P energy: -19.789
bonds (distance) P-C4' energy: -21.224
flat angles C4'-P-C4' energy: -29.904
flat angles P-C4'-P energy: -19.078
tors. eta vs tors. theta energy: -45.026
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -507.740785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.740785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.371261 (E_RNA)
where:
Base-Base interactions energy: -379.581
where: short stacking energy: -136.723
Base-Backbone interact. energy: 0.719
local terms energy: -129.919905
where:
bonds (distance) C4'-P energy: -26.408
bonds (distance) P-C4' energy: -19.964
flat angles C4'-P-C4' energy: -28.364
flat angles P-C4'-P energy: -15.730
tors. eta vs tors. theta energy: -39.453
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -496.838392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.838392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.950213 (E_RNA)
where:
Base-Base interactions energy: -371.220
where: short stacking energy: -139.166
Base-Backbone interact. energy: 1.569
local terms energy: -131.298804
where:
bonds (distance) C4'-P energy: -23.650
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -27.236
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -37.464
Dist. restrs. and SS energy: 4.112 (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: 8
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -610.704976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.704976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.899730 (E_RNA)
where:
Base-Base interactions energy: -447.788
where: short stacking energy: -170.568
Base-Backbone interact. energy: -0.004
local terms energy: -163.462306
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -32.394
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -22.342
tors. eta vs tors. theta energy: -50.048
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -607.202185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.202185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.306973 (E_RNA)
where:
Base-Base interactions energy: -445.978
where: short stacking energy: -166.537
Base-Backbone interact. energy: -0.009
local terms energy: -161.320365
where:
bonds (distance) C4'-P energy: -28.582
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -36.910
flat angles P-C4'-P energy: -19.240
tors. eta vs tors. theta energy: -50.229
Dist. restrs. and SS energy: 0.105 (S_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: 266
Temperature: 1.000000
Total energy: -596.943373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.943373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.090160 (E_RNA)
where:
Base-Base interactions energy: -434.357
where: short stacking energy: -164.484
Base-Backbone interact. energy: -0.123
local terms energy: -162.610777
where:
bonds (distance) C4'-P energy: -29.057
bonds (distance) P-C4' energy: -33.064
flat angles C4'-P-C4' energy: -27.156
flat angles P-C4'-P energy: -22.499
tors. eta vs tors. theta energy: -50.835
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -591.008696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.008696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.343384 (E_RNA)
where:
Base-Base interactions energy: -442.658
where: short stacking energy: -166.536
Base-Backbone interact. energy: -0.002
local terms energy: -148.683833
where:
bonds (distance) C4'-P energy: -27.281
bonds (distance) P-C4' energy: -20.949
flat angles C4'-P-C4' energy: -29.793
flat angles P-C4'-P energy: -22.288
tors. eta vs tors. theta energy: -48.372
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -587.958907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.958907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.124714 (E_RNA)
where:
Base-Base interactions energy: -433.166
where: short stacking energy: -163.476
Base-Backbone interact. energy: -0.047
local terms energy: -154.911716
where:
bonds (distance) C4'-P energy: -22.826
bonds (distance) P-C4' energy: -31.173
flat angles C4'-P-C4' energy: -29.164
flat angles P-C4'-P energy: -21.490
tors. eta vs tors. theta energy: -50.258
Dist. restrs. and SS energy: 0.166 (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: 2
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -588.260751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.260751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.490415 (E_RNA)
where:
Base-Base interactions energy: -430.251
where: short stacking energy: -163.663
Base-Backbone interact. energy: -0.003
local terms energy: -158.236555
where:
bonds (distance) C4'-P energy: -26.711
bonds (distance) P-C4' energy: -23.087
flat angles C4'-P-C4' energy: -32.765
flat angles P-C4'-P energy: -26.851
tors. eta vs tors. theta energy: -48.822
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -554.754462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.754462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.415666 (E_RNA)
where:
Base-Base interactions energy: -411.123
where: short stacking energy: -152.146
Base-Backbone interact. energy: -0.152
local terms energy: -145.056075
where:
bonds (distance) C4'-P energy: -23.634
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -29.327
flat angles P-C4'-P energy: -19.092
tors. eta vs tors. theta energy: -44.789
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -554.160972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.160972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.663055 (E_RNA)
where:
Base-Base interactions energy: -415.958
where: short stacking energy: -156.353
Base-Backbone interact. energy: -0.005
local terms energy: -138.700605
where:
bonds (distance) C4'-P energy: -26.547
bonds (distance) P-C4' energy: -15.808
flat angles C4'-P-C4' energy: -25.796
flat angles P-C4'-P energy: -23.719
tors. eta vs tors. theta energy: -46.831
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: 9, replica: 4
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -499.387857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.387857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.815970 (E_RNA)
where:
Base-Base interactions energy: -384.389
where: short stacking energy: -141.050
Base-Backbone interact. energy: -0.405
local terms energy: -118.021566
where:
bonds (distance) C4'-P energy: -15.609
bonds (distance) P-C4' energy: -20.441
flat angles C4'-P-C4' energy: -24.172
flat angles P-C4'-P energy: -17.026
tors. eta vs tors. theta energy: -40.774
Dist. restrs. and SS energy: 3.428 (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: 7
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -510.392759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.392759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.725669 (E_RNA)
where:
Base-Base interactions energy: -393.268
where: short stacking energy: -144.523
Base-Backbone interact. energy: -0.017
local terms energy: -118.371754
where:
bonds (distance) C4'-P energy: -10.470
bonds (distance) P-C4' energy: -16.945
flat angles C4'-P-C4' energy: -28.531
flat angles P-C4'-P energy: -23.630
tors. eta vs tors. theta energy: -38.796
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -605.336736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.336736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.765001 (E_RNA)
where:
Base-Base interactions energy: -440.127
where: short stacking energy: -171.908
Base-Backbone interact. energy: -0.003
local terms energy: -165.634714
where:
bonds (distance) C4'-P energy: -25.963
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -32.824
flat angles P-C4'-P energy: -27.356
tors. eta vs tors. theta energy: -50.983
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: 3
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -615.003447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.003447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.311413 (E_RNA)
where:
Base-Base interactions energy: -451.766
where: short stacking energy: -173.470
Base-Backbone interact. energy: -0.217
local terms energy: -163.328847
where:
bonds (distance) C4'-P energy: -29.620
bonds (distance) P-C4' energy: -27.517
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -24.838
tors. eta vs tors. theta energy: -50.432
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -602.443408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.443408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.572149 (E_RNA)
where:
Base-Base interactions energy: -438.860
where: short stacking energy: -167.321
Base-Backbone interact. energy: -0.123
local terms energy: -163.589099
where:
bonds (distance) C4'-P energy: -24.310
bonds (distance) P-C4' energy: -27.937
flat angles C4'-P-C4' energy: -35.214
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -52.154
Dist. restrs. and SS energy: 0.129 (S_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: 267
Temperature: 1.050000
Total energy: -603.600420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.600420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.775829 (E_RNA)
where:
Base-Base interactions energy: -447.902
where: short stacking energy: -170.366
Base-Backbone interact. energy: -0.004
local terms energy: -155.957371
where:
bonds (distance) C4'-P energy: -25.056
bonds (distance) P-C4' energy: -26.114
flat angles C4'-P-C4' energy: -32.331
flat angles P-C4'-P energy: -24.473
tors. eta vs tors. theta energy: -47.983
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -594.158633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.158633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.561462 (E_RNA)
where:
Base-Base interactions energy: -432.839
where: short stacking energy: -164.860
Base-Backbone interact. energy: -0.001
local terms energy: -161.722076
where:
bonds (distance) C4'-P energy: -28.897
bonds (distance) P-C4' energy: -27.052
flat angles C4'-P-C4' energy: -31.406
flat angles P-C4'-P energy: -24.549
tors. eta vs tors. theta energy: -49.818
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -575.067626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.067626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.193103 (E_RNA)
where:
Base-Base interactions energy: -431.187
where: short stacking energy: -156.349
Base-Backbone interact. energy: -0.001
local terms energy: -144.005492
where:
bonds (distance) C4'-P energy: -23.211
bonds (distance) P-C4' energy: -25.652
flat angles C4'-P-C4' energy: -26.748
flat angles P-C4'-P energy: -20.784
tors. eta vs tors. theta energy: -47.610
Dist. restrs. and SS energy: 0.125 (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: 2
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -584.481463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.481463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.761232 (E_RNA)
where:
Base-Base interactions energy: -432.464
where: short stacking energy: -168.318
Base-Backbone interact. energy: -0.002
local terms energy: -152.294793
where:
bonds (distance) C4'-P energy: -24.510
bonds (distance) P-C4' energy: -24.127
flat angles C4'-P-C4' energy: -32.147
flat angles P-C4'-P energy: -22.218
tors. eta vs tors. theta energy: -49.292
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -563.971151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.971151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.211769 (E_RNA)
where:
Base-Base interactions energy: -417.980
where: short stacking energy: -157.540
Base-Backbone interact. energy: -0.577
local terms energy: -145.654149
where:
bonds (distance) C4'-P energy: -28.237
bonds (distance) P-C4' energy: -19.848
flat angles C4'-P-C4' energy: -33.120
flat angles P-C4'-P energy: -17.852
tors. eta vs tors. theta energy: -46.597
Dist. restrs. and SS energy: 0.241 (S_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: 267
Temperature: 1.300000
Total energy: -508.008572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.008572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.491873 (E_RNA)
where:
Base-Base interactions energy: -385.947
where: short stacking energy: -132.323
Base-Backbone interact. energy: 5.698
local terms energy: -128.242609
where:
bonds (distance) C4'-P energy: -21.711
bonds (distance) P-C4' energy: -27.582
flat angles C4'-P-C4' energy: -21.797
flat angles P-C4'-P energy: -16.992
tors. eta vs tors. theta energy: -40.162
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -512.343796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.343796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.790154 (E_RNA)
where:
Base-Base interactions energy: -378.139
where: short stacking energy: -135.895
Base-Backbone interact. energy: 0.081
local terms energy: -137.742461
where:
bonds (distance) C4'-P energy: -26.301
bonds (distance) P-C4' energy: -18.784
flat angles C4'-P-C4' energy: -32.058
flat angles P-C4'-P energy: -24.239
tors. eta vs tors. theta energy: -36.361
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.010 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -607.740865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.740865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.015928 (E_RNA)
where:
Base-Base interactions energy: -447.380
where: short stacking energy: -170.917
Base-Backbone interact. energy: -0.282
local terms energy: -160.354273
where:
bonds (distance) C4'-P energy: -24.273
bonds (distance) P-C4' energy: -27.082
flat angles C4'-P-C4' energy: -30.204
flat angles P-C4'-P energy: -27.622
tors. eta vs tors. theta energy: -51.172
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: 8
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -607.567630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.567630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.645664 (E_RNA)
where:
Base-Base interactions energy: -447.094
where: short stacking energy: -165.523
Base-Backbone interact. energy: -0.366
local terms energy: -160.185227
where:
bonds (distance) C4'-P energy: -24.636
bonds (distance) P-C4' energy: -23.243
flat angles C4'-P-C4' energy: -35.089
flat angles P-C4'-P energy: -26.500
tors. eta vs tors. theta energy: -50.717
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -603.546254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.546254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.800584 (E_RNA)
where:
Base-Base interactions energy: -441.772
where: short stacking energy: -169.034
Base-Backbone interact. energy: -0.000
local terms energy: -162.028206
where:
bonds (distance) C4'-P energy: -29.774
bonds (distance) P-C4' energy: -31.182
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -21.476
tors. eta vs tors. theta energy: -48.872
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -599.501949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.501949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.611595 (E_RNA)
where:
Base-Base interactions energy: -441.654
where: short stacking energy: -165.548
Base-Backbone interact. energy: -0.000
local terms energy: -157.956909
where:
bonds (distance) C4'-P energy: -26.450
bonds (distance) P-C4' energy: -25.606
flat angles C4'-P-C4' energy: -30.374
flat angles P-C4'-P energy: -25.336
tors. eta vs tors. theta energy: -50.190
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -587.653930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.653930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.895653 (E_RNA)
where:
Base-Base interactions energy: -438.215
where: short stacking energy: -168.230
Base-Backbone interact. energy: -0.009
local terms energy: -149.671842
where:
bonds (distance) C4'-P energy: -27.773
bonds (distance) P-C4' energy: -21.760
flat angles C4'-P-C4' energy: -31.752
flat angles P-C4'-P energy: -20.223
tors. eta vs tors. theta energy: -48.165
Dist. restrs. and SS energy: 0.242 (S_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: 268
Temperature: 1.150000
Total energy: -589.185747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.185747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.546523 (E_RNA)
where:
Base-Base interactions energy: -424.908
where: short stacking energy: -162.171
Base-Backbone interact. energy: -0.001
local terms energy: -164.638103
where:
bonds (distance) C4'-P energy: -28.976
bonds (distance) P-C4' energy: -29.805
flat angles C4'-P-C4' energy: -31.649
flat angles P-C4'-P energy: -25.531
tors. eta vs tors. theta energy: -48.677
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -569.064346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.064346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.382441 (E_RNA)
where:
Base-Base interactions energy: -424.970
where: short stacking energy: -161.847
Base-Backbone interact. energy: -0.002
local terms energy: -144.410345
where:
bonds (distance) C4'-P energy: -22.103
bonds (distance) P-C4' energy: -20.098
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -22.636
tors. eta vs tors. theta energy: -49.027
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -576.126961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.126961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.416581 (E_RNA)
where:
Base-Base interactions energy: -430.926
where: short stacking energy: -167.339
Base-Backbone interact. energy: -0.001
local terms energy: -145.489120
where:
bonds (distance) C4'-P energy: -26.381
bonds (distance) P-C4' energy: -20.354
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: -46.908
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -513.370068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.370068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.679316 (E_RNA)
where:
Base-Base interactions energy: -386.317
where: short stacking energy: -142.518
Base-Backbone interact. energy: -0.963
local terms energy: -126.553576
where:
bonds (distance) C4'-P energy: -25.252
bonds (distance) P-C4' energy: -18.162
flat angles C4'-P-C4' energy: -23.538
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -37.822
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -493.340826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.340826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.283981 (E_RNA)
where:
Base-Base interactions energy: -379.703
where: short stacking energy: -126.645
Base-Backbone interact. energy: -0.100
local terms energy: -114.480694
where:
bonds (distance) C4'-P energy: -19.456
bonds (distance) P-C4' energy: -22.744
flat angles C4'-P-C4' energy: -22.477
flat angles P-C4'-P energy: -14.180
tors. eta vs tors. theta energy: -35.623
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: 3
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -611.618824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.618824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.766171 (E_RNA)
where:
Base-Base interactions energy: -444.943
where: short stacking energy: -168.980
Base-Backbone interact. energy: -0.001
local terms energy: -166.822223
where:
bonds (distance) C4'-P energy: -26.516
bonds (distance) P-C4' energy: -29.456
flat angles C4'-P-C4' energy: -35.536
flat angles P-C4'-P energy: -26.130
tors. eta vs tors. theta energy: -49.183
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -608.346218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.346218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.406880 (E_RNA)
where:
Base-Base interactions energy: -448.199
where: short stacking energy: -170.300
Base-Backbone interact. energy: -0.001
local terms energy: -160.206843
where:
bonds (distance) C4'-P energy: -25.025
bonds (distance) P-C4' energy: -28.271
flat angles C4'-P-C4' energy: -35.057
flat angles P-C4'-P energy: -21.346
tors. eta vs tors. theta energy: -50.508
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -601.284709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.284709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.645509 (E_RNA)
where:
Base-Base interactions energy: -446.904
where: short stacking energy: -170.218
Base-Backbone interact. energy: -0.087
local terms energy: -154.654374
where:
bonds (distance) C4'-P energy: -24.811
bonds (distance) P-C4' energy: -23.106
flat angles C4'-P-C4' energy: -33.798
flat angles P-C4'-P energy: -23.434
tors. eta vs tors. theta energy: -49.507
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -596.287525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.287525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.432184 (E_RNA)
where:
Base-Base interactions energy: -441.399
where: short stacking energy: -169.631
Base-Backbone interact. energy: -0.814
local terms energy: -154.219295
where:
bonds (distance) C4'-P energy: -26.785
bonds (distance) P-C4' energy: -24.388
flat angles C4'-P-C4' energy: -26.696
flat angles P-C4'-P energy: -27.393
tors. eta vs tors. theta energy: -48.957
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -589.210888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.210888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.519537 (E_RNA)
where:
Base-Base interactions energy: -423.600
where: short stacking energy: -161.013
Base-Backbone interact. energy: -0.280
local terms energy: -165.639647
where:
bonds (distance) C4'-P energy: -26.817
bonds (distance) P-C4' energy: -29.949
flat angles C4'-P-C4' energy: -33.349
flat angles P-C4'-P energy: -25.658
tors. eta vs tors. theta energy: -49.866
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: 6, replica: 9
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -585.341629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.341629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.675950 (E_RNA)
where:
Base-Base interactions energy: -430.099
where: short stacking energy: -163.386
Base-Backbone interact. energy: 1.295
local terms energy: -156.871598
where:
bonds (distance) C4'-P energy: -22.542
bonds (distance) P-C4' energy: -32.182
flat angles C4'-P-C4' energy: -29.308
flat angles P-C4'-P energy: -22.495
tors. eta vs tors. theta energy: -50.345
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -572.686415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.686415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.018462 (E_RNA)
where:
Base-Base interactions energy: -420.412
where: short stacking energy: -155.843
Base-Backbone interact. energy: -0.000
local terms energy: -152.606592
where:
bonds (distance) C4'-P energy: -27.920
bonds (distance) P-C4' energy: -19.752
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -24.481
tors. eta vs tors. theta energy: -49.624
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -525.004806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.004806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.036841 (E_RNA)
where:
Base-Base interactions energy: -385.703
where: short stacking energy: -140.960
Base-Backbone interact. energy: -1.720
local terms energy: -139.613465
where:
bonds (distance) C4'-P energy: -23.821
bonds (distance) P-C4' energy: -26.547
flat angles C4'-P-C4' energy: -29.711
flat angles P-C4'-P energy: -17.529
tors. eta vs tors. theta energy: -42.006
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: 2
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -560.194106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.194106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.143009 (E_RNA)
where:
Base-Base interactions energy: -419.827
where: short stacking energy: -161.748
Base-Backbone interact. energy: -0.123
local terms energy: -141.193400
where:
bonds (distance) C4'-P energy: -23.890
bonds (distance) P-C4' energy: -25.063
flat angles C4'-P-C4' energy: -26.213
flat angles P-C4'-P energy: -15.876
tors. eta vs tors. theta energy: -50.151
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -476.471624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.471624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.000580 (E_RNA)
where:
Base-Base interactions energy: -369.202
where: short stacking energy: -131.929
Base-Backbone interact. energy: -0.817
local terms energy: -106.981673
where:
bonds (distance) C4'-P energy: -18.903
bonds (distance) P-C4' energy: -18.534
flat angles C4'-P-C4' energy: -23.678
flat angles P-C4'-P energy: -10.039
tors. eta vs tors. theta energy: -35.827
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -609.984562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.984562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.306722 (E_RNA)
where:
Base-Base interactions energy: -446.470
where: short stacking energy: -170.191
Base-Backbone interact. energy: -0.001
local terms energy: -163.835660
where:
bonds (distance) C4'-P energy: -25.126
bonds (distance) P-C4' energy: -27.193
flat angles C4'-P-C4' energy: -30.301
flat angles P-C4'-P energy: -28.751
tors. eta vs tors. theta energy: -52.465
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -608.644080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.644080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.033476 (E_RNA)
where:
Base-Base interactions energy: -445.076
where: short stacking energy: -173.214
Base-Backbone interact. energy: -0.007
local terms energy: -163.950860
where:
bonds (distance) C4'-P energy: -25.787
bonds (distance) P-C4' energy: -28.310
flat angles C4'-P-C4' energy: -34.571
flat angles P-C4'-P energy: -24.107
tors. eta vs tors. theta energy: -51.176
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: 3, replica: 6
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -599.397865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.397865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.537488 (E_RNA)
where:
Base-Base interactions energy: -438.859
where: short stacking energy: -170.227
Base-Backbone interact. energy: -0.008
local terms energy: -160.669916
where:
bonds (distance) C4'-P energy: -29.434
bonds (distance) P-C4' energy: -29.543
flat angles C4'-P-C4' energy: -29.857
flat angles P-C4'-P energy: -23.615
tors. eta vs tors. theta energy: -48.221
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -587.667077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.667077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.111964 (E_RNA)
where:
Base-Base interactions energy: -427.649
where: short stacking energy: -156.987
Base-Backbone interact. energy: -0.240
local terms energy: -160.271068
where:
bonds (distance) C4'-P energy: -28.557
bonds (distance) P-C4' energy: -32.415
flat angles C4'-P-C4' energy: -28.854
flat angles P-C4'-P energy: -21.268
tors. eta vs tors. theta energy: -49.177
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -581.575872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.575872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.100584 (E_RNA)
where:
Base-Base interactions energy: -434.345
where: short stacking energy: -172.146
Base-Backbone interact. energy: -0.007
local terms energy: -147.748493
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -20.289
flat angles C4'-P-C4' energy: -31.572
flat angles P-C4'-P energy: -19.018
tors. eta vs tors. theta energy: -50.779
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: 6, replica: 5
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -584.655968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.655968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.923264 (E_RNA)
where:
Base-Base interactions energy: -435.780
where: short stacking energy: -167.179
Base-Backbone interact. energy: -0.280
local terms energy: -149.107690
where:
bonds (distance) C4'-P energy: -22.552
bonds (distance) P-C4' energy: -25.671
flat angles C4'-P-C4' energy: -29.364
flat angles P-C4'-P energy: -24.257
tors. eta vs tors. theta energy: -47.263
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -534.542549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.542549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.103418 (E_RNA)
where:
Base-Base interactions energy: -400.108
where: short stacking energy: -149.983
Base-Backbone interact. energy: -0.688
local terms energy: -134.428318
where:
bonds (distance) C4'-P energy: -26.942
bonds (distance) P-C4' energy: -20.936
flat angles C4'-P-C4' energy: -26.823
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -38.573
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -565.012672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.012672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.591336 (E_RNA)
where:
Base-Base interactions energy: -423.584
where: short stacking energy: -151.801
Base-Backbone interact. energy: -0.001
local terms energy: -142.006371
where:
bonds (distance) C4'-P energy: -16.212
bonds (distance) P-C4' energy: -24.093
flat angles C4'-P-C4' energy: -32.199
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -48.296
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -566.130754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.130754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.596317 (E_RNA)
where:
Base-Base interactions energy: -413.777
where: short stacking energy: -159.094
Base-Backbone interact. energy: 1.769
local terms energy: -154.587906
where:
bonds (distance) C4'-P energy: -28.449
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -28.177
flat angles P-C4'-P energy: -20.036
tors. eta vs tors. theta energy: -49.201
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: 10, replica: 4
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -475.477304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.477304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.472205 (E_RNA)
where:
Base-Base interactions energy: -354.647
where: short stacking energy: -121.126
Base-Backbone interact. energy: 3.249
local terms energy: -125.074087
where:
bonds (distance) C4'-P energy: -19.594
bonds (distance) P-C4' energy: -22.630
flat angles C4'-P-C4' energy: -27.045
flat angles P-C4'-P energy: -20.076
tors. eta vs tors. theta energy: -35.729
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -613.562878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.562878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.793073 (E_RNA)
where:
Base-Base interactions energy: -447.805
where: short stacking energy: -171.777
Base-Backbone interact. energy: -0.007
local terms energy: -165.981510
where:
bonds (distance) C4'-P energy: -27.523
bonds (distance) P-C4' energy: -31.887
flat angles C4'-P-C4' energy: -31.092
flat angles P-C4'-P energy: -25.945
tors. eta vs tors. theta energy: -49.535
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -601.564291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.564291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.633145 (E_RNA)
where:
Base-Base interactions energy: -441.344
where: short stacking energy: -167.818
Base-Backbone interact. energy: -0.001
local terms energy: -160.287925
where:
bonds (distance) C4'-P energy: -20.313
bonds (distance) P-C4' energy: -31.414
flat angles C4'-P-C4' energy: -34.174
flat angles P-C4'-P energy: -24.771
tors. eta vs tors. theta energy: -49.617
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -601.790708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.790708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.984642 (E_RNA)
where:
Base-Base interactions energy: -436.203
where: short stacking energy: -166.732
Base-Backbone interact. energy: -0.015
local terms energy: -165.766341
where:
bonds (distance) C4'-P energy: -29.116
bonds (distance) P-C4' energy: -30.124
flat angles C4'-P-C4' energy: -32.856
flat angles P-C4'-P energy: -23.504
tors. eta vs tors. theta energy: -50.166
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -589.903074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.903074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.106806 (E_RNA)
where:
Base-Base interactions energy: -428.179
where: short stacking energy: -163.456
Base-Backbone interact. energy: -0.004
local terms energy: -161.923545
where:
bonds (distance) C4'-P energy: -27.213
bonds (distance) P-C4' energy: -24.798
flat angles C4'-P-C4' energy: -35.777
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -50.685
Dist. restrs. and SS energy: 0.204 (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: 9
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -597.213013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.213013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.571593 (E_RNA)
where:
Base-Base interactions energy: -435.917
where: short stacking energy: -166.171
Base-Backbone interact. energy: -0.041
local terms energy: -161.613825
where:
bonds (distance) C4'-P energy: -31.050
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -32.883
flat angles P-C4'-P energy: -22.885
tors. eta vs tors. theta energy: -49.913
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -579.520810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.520810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.156638 (E_RNA)
where:
Base-Base interactions energy: -421.848
where: short stacking energy: -163.398
Base-Backbone interact. energy: -0.000
local terms energy: -158.907667
where:
bonds (distance) C4'-P energy: -27.105
bonds (distance) P-C4' energy: -27.500
flat angles C4'-P-C4' energy: -33.231
flat angles P-C4'-P energy: -21.863
tors. eta vs tors. theta energy: -49.209
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -539.626767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.626767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.123437 (E_RNA)
where:
Base-Base interactions energy: -415.165
where: short stacking energy: -157.414
Base-Backbone interact. energy: 3.660
local terms energy: -128.617977
where:
bonds (distance) C4'-P energy: -15.717
bonds (distance) P-C4' energy: -24.554
flat angles C4'-P-C4' energy: -25.960
flat angles P-C4'-P energy: -23.549
tors. eta vs tors. theta energy: -38.837
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -566.943815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.943815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.359639 (E_RNA)
where:
Base-Base interactions energy: -424.571
where: short stacking energy: -161.992
Base-Backbone interact. energy: -0.018
local terms energy: -142.770637
where:
bonds (distance) C4'-P energy: -24.931
bonds (distance) P-C4' energy: -19.722
flat angles C4'-P-C4' energy: -30.506
flat angles P-C4'-P energy: -15.830
tors. eta vs tors. theta energy: -51.782
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -568.554262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.554262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.304214 (E_RNA)
where:
Base-Base interactions energy: -418.369
where: short stacking energy: -163.506
Base-Backbone interact. energy: -0.986
local terms energy: -149.949309
where:
bonds (distance) C4'-P energy: -24.529
bonds (distance) P-C4' energy: -27.041
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -20.920
tors. eta vs tors. theta energy: -47.054
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: 10, replica: 4
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -484.208426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.208426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.039133 (E_RNA)
where:
Base-Base interactions energy: -369.859
where: short stacking energy: -144.787
Base-Backbone interact. energy: -1.567
local terms energy: -115.612945
where:
bonds (distance) C4'-P energy: -16.745
bonds (distance) P-C4' energy: -22.189
flat angles C4'-P-C4' energy: -28.344
flat angles P-C4'-P energy: -11.953
tors. eta vs tors. theta energy: -36.382
Dist. restrs. and SS energy: 2.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -610.286850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.286850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.657754 (E_RNA)
where:
Base-Base interactions energy: -450.150
where: short stacking energy: -170.004
Base-Backbone interact. energy: -0.253
local terms energy: -160.255296
where:
bonds (distance) C4'-P energy: -29.265
bonds (distance) P-C4' energy: -25.270
flat angles C4'-P-C4' energy: -33.631
flat angles P-C4'-P energy: -23.258
tors. eta vs tors. theta energy: -48.832
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -611.458541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.458541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.785612 (E_RNA)
where:
Base-Base interactions energy: -444.555
where: short stacking energy: -173.094
Base-Backbone interact. energy: -0.041
local terms energy: -167.189435
where:
bonds (distance) C4'-P energy: -25.251
bonds (distance) P-C4' energy: -28.473
flat angles C4'-P-C4' energy: -34.066
flat angles P-C4'-P energy: -28.662
tors. eta vs tors. theta energy: -50.737
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -605.009240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.009240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.335613 (E_RNA)
where:
Base-Base interactions energy: -444.452
where: short stacking energy: -169.684
Base-Backbone interact. energy: -0.005
local terms energy: -160.878177
where:
bonds (distance) C4'-P energy: -28.696
bonds (distance) P-C4' energy: -26.814
flat angles C4'-P-C4' energy: -34.461
flat angles P-C4'-P energy: -19.204
tors. eta vs tors. theta energy: -51.702
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -595.591768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.591768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.686420 (E_RNA)
where:
Base-Base interactions energy: -439.116
where: short stacking energy: -166.730
Base-Backbone interact. energy: -0.001
local terms energy: -156.569336
where:
bonds (distance) C4'-P energy: -24.227
bonds (distance) P-C4' energy: -27.524
flat angles C4'-P-C4' energy: -30.887
flat angles P-C4'-P energy: -23.255
tors. eta vs tors. theta energy: -50.677
Dist. restrs. and SS energy: 0.095 (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: 9
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -593.683760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.683760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.205668 (E_RNA)
where:
Base-Base interactions energy: -434.726
where: short stacking energy: -166.326
Base-Backbone interact. energy: -0.864
local terms energy: -158.616578
where:
bonds (distance) C4'-P energy: -29.276
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -31.220
flat angles P-C4'-P energy: -23.564
tors. eta vs tors. theta energy: -48.463
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -576.643795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.643795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.812417 (E_RNA)
where:
Base-Base interactions energy: -426.925
where: short stacking energy: -158.311
Base-Backbone interact. energy: -0.001
local terms energy: -149.886830
where:
bonds (distance) C4'-P energy: -29.068
bonds (distance) P-C4' energy: -18.310
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -23.341
tors. eta vs tors. theta energy: -47.820
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -575.262228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.262228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.411856 (E_RNA)
where:
Base-Base interactions energy: -430.360
where: short stacking energy: -164.053
Base-Backbone interact. energy: -0.001
local terms energy: -145.050510
where:
bonds (distance) C4'-P energy: -18.717
bonds (distance) P-C4' energy: -26.141
flat angles C4'-P-C4' energy: -25.752
flat angles P-C4'-P energy: -25.606
tors. eta vs tors. theta energy: -48.835
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -524.663040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.663040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.587533 (E_RNA)
where:
Base-Base interactions energy: -382.669
where: short stacking energy: -138.748
Base-Backbone interact. energy: -0.884
local terms energy: -142.034494
where:
bonds (distance) C4'-P energy: -23.970
bonds (distance) P-C4' energy: -23.750
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -23.302
tors. eta vs tors. theta energy: -40.295
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -558.028809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.028809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.400037 (E_RNA)
where:
Base-Base interactions energy: -424.800
where: short stacking energy: -164.655
Base-Backbone interact. energy: -0.008
local terms energy: -133.592205
where:
bonds (distance) C4'-P energy: -16.963
bonds (distance) P-C4' energy: -22.706
flat angles C4'-P-C4' energy: -30.090
flat angles P-C4'-P energy: -13.926
tors. eta vs tors. theta energy: -49.908
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -485.685461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.685461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.926268 (E_RNA)
where:
Base-Base interactions energy: -361.766
where: short stacking energy: -136.253
Base-Backbone interact. energy: -0.305
local terms energy: -125.855309
where:
bonds (distance) C4'-P energy: -19.736
bonds (distance) P-C4' energy: -16.314
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -20.557
tors. eta vs tors. theta energy: -40.419
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: 1, replica: 6
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -614.003695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.003695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.285846 (E_RNA)
where:
Base-Base interactions energy: -448.549
where: short stacking energy: -172.576
Base-Backbone interact. energy: -0.125
local terms energy: -165.612311
where:
bonds (distance) C4'-P energy: -28.095
bonds (distance) P-C4' energy: -31.697
flat angles C4'-P-C4' energy: -32.673
flat angles P-C4'-P energy: -25.853
tors. eta vs tors. theta energy: -47.294
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -614.594283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.594283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.752761 (E_RNA)
where:
Base-Base interactions energy: -450.571
where: short stacking energy: -172.107
Base-Backbone interact. energy: -0.001
local terms energy: -164.180728
where:
bonds (distance) C4'-P energy: -29.716
bonds (distance) P-C4' energy: -24.452
flat angles C4'-P-C4' energy: -32.808
flat angles P-C4'-P energy: -26.108
tors. eta vs tors. theta energy: -51.097
Dist. restrs. and SS energy: 0.158 (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: 10
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -593.846210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.846210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.143669 (E_RNA)
where:
Base-Base interactions energy: -437.950
where: short stacking energy: -165.984
Base-Backbone interact. energy: -0.001
local terms energy: -156.192883
where:
bonds (distance) C4'-P energy: -26.745
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -32.994
flat angles P-C4'-P energy: -20.333
tors. eta vs tors. theta energy: -50.611
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -587.633034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.633034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.917921 (E_RNA)
where:
Base-Base interactions energy: -432.444
where: short stacking energy: -163.557
Base-Backbone interact. energy: -0.175
local terms energy: -155.298742
where:
bonds (distance) C4'-P energy: -27.914
bonds (distance) P-C4' energy: -27.388
flat angles C4'-P-C4' energy: -28.151
flat angles P-C4'-P energy: -21.705
tors. eta vs tors. theta energy: -50.140
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -590.741238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.741238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.969570 (E_RNA)
where:
Base-Base interactions energy: -431.092
where: short stacking energy: -170.280
Base-Backbone interact. energy: -0.002
local terms energy: -159.875272
where:
bonds (distance) C4'-P energy: -21.743
bonds (distance) P-C4' energy: -29.935
flat angles C4'-P-C4' energy: -32.473
flat angles P-C4'-P energy: -25.782
tors. eta vs tors. theta energy: -49.942
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -574.493779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.493779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.918301 (E_RNA)
where:
Base-Base interactions energy: -428.375
where: short stacking energy: -162.778
Base-Backbone interact. energy: -0.868
local terms energy: -145.675459
where:
bonds (distance) C4'-P energy: -19.715
bonds (distance) P-C4' energy: -30.121
flat angles C4'-P-C4' energy: -30.033
flat angles P-C4'-P energy: -19.167
tors. eta vs tors. theta energy: -46.638
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: 7, replica: 5
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -571.532832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.532832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.063448 (E_RNA)
where:
Base-Base interactions energy: -429.039
where: short stacking energy: -166.116
Base-Backbone interact. energy: -0.003
local terms energy: -143.021541
where:
bonds (distance) C4'-P energy: -26.094
bonds (distance) P-C4' energy: -24.665
flat angles C4'-P-C4' energy: -26.503
flat angles P-C4'-P energy: -19.141
tors. eta vs tors. theta energy: -46.618
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -572.182994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.182994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.847172 (E_RNA)
where:
Base-Base interactions energy: -420.778
where: short stacking energy: -164.873
Base-Backbone interact. energy: -0.000
local terms energy: -152.069133
where:
bonds (distance) C4'-P energy: -28.446
bonds (distance) P-C4' energy: -25.181
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -47.485
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -518.667480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.667480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.802398 (E_RNA)
where:
Base-Base interactions energy: -390.486
where: short stacking energy: -145.861
Base-Backbone interact. energy: -1.286
local terms energy: -128.030961
where:
bonds (distance) C4'-P energy: -21.379
bonds (distance) P-C4' energy: -28.054
flat angles C4'-P-C4' energy: -23.422
flat angles P-C4'-P energy: -16.069
tors. eta vs tors. theta energy: -39.108
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -467.387747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.387747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.611654 (E_RNA)
where:
Base-Base interactions energy: -368.955
where: short stacking energy: -131.940
Base-Backbone interact. energy: 1.040
local terms energy: -100.696013
where:
bonds (distance) C4'-P energy: -16.206
bonds (distance) P-C4' energy: -25.518
flat angles C4'-P-C4' energy: -14.641
flat angles P-C4'-P energy: -11.551
tors. eta vs tors. theta energy: -32.780
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: 3
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -617.778479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.778479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.310741 (E_RNA)
where:
Base-Base interactions energy: -441.092
where: short stacking energy: -171.472
Base-Backbone interact. energy: -0.002
local terms energy: -177.216771
where:
bonds (distance) C4'-P energy: -32.991
bonds (distance) P-C4' energy: -32.774
flat angles C4'-P-C4' energy: -32.110
flat angles P-C4'-P energy: -28.745
tors. eta vs tors. theta energy: -50.596
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -598.458711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.458711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.678771 (E_RNA)
where:
Base-Base interactions energy: -446.031
where: short stacking energy: -171.161
Base-Backbone interact. energy: -0.042
local terms energy: -152.605785
where:
bonds (distance) C4'-P energy: -26.761
bonds (distance) P-C4' energy: -23.435
flat angles C4'-P-C4' energy: -29.844
flat angles P-C4'-P energy: -23.663
tors. eta vs tors. theta energy: -48.902
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -598.238768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.238768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.643739 (E_RNA)
where:
Base-Base interactions energy: -444.052
where: short stacking energy: -171.041
Base-Backbone interact. energy: -0.022
local terms energy: -154.569625
where:
bonds (distance) C4'-P energy: -24.735
bonds (distance) P-C4' energy: -24.817
flat angles C4'-P-C4' energy: -30.607
flat angles P-C4'-P energy: -25.851
tors. eta vs tors. theta energy: -48.560
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -595.276020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.276020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.670969 (E_RNA)
where:
Base-Base interactions energy: -439.779
where: short stacking energy: -164.083
Base-Backbone interact. energy: -0.001
local terms energy: -155.890762
where:
bonds (distance) C4'-P energy: -23.196
bonds (distance) P-C4' energy: -25.942
flat angles C4'-P-C4' energy: -31.785
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -50.790
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: 5, replica: 2
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -589.339777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.339777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.748378 (E_RNA)
where:
Base-Base interactions energy: -441.404
where: short stacking energy: -166.970
Base-Backbone interact. energy: -0.157
local terms energy: -148.187698
where:
bonds (distance) C4'-P energy: -21.187
bonds (distance) P-C4' energy: -29.176
flat angles C4'-P-C4' energy: -30.055
flat angles P-C4'-P energy: -19.183
tors. eta vs tors. theta energy: -48.587
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -583.503576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.503576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.567346 (E_RNA)
where:
Base-Base interactions energy: -431.786
where: short stacking energy: -164.160
Base-Backbone interact. energy: -0.001
local terms energy: -151.780055
where:
bonds (distance) C4'-P energy: -27.130
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -27.696
flat angles P-C4'-P energy: -23.077
tors. eta vs tors. theta energy: -49.246
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -569.516729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.516729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.957614 (E_RNA)
where:
Base-Base interactions energy: -425.881
where: short stacking energy: -163.839
Base-Backbone interact. energy: -0.003
local terms energy: -144.073546
where:
bonds (distance) C4'-P energy: -26.741
bonds (distance) P-C4' energy: -23.748
flat angles C4'-P-C4' energy: -30.572
flat angles P-C4'-P energy: -17.938
tors. eta vs tors. theta energy: -45.076
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: 8, replica: 1
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -568.997504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.997504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.179615 (E_RNA)
where:
Base-Base interactions energy: -418.769
where: short stacking energy: -162.360
Base-Backbone interact. energy: -0.157
local terms energy: -150.253262
where:
bonds (distance) C4'-P energy: -29.297
bonds (distance) P-C4' energy: -21.036
flat angles C4'-P-C4' energy: -31.946
flat angles P-C4'-P energy: -20.323
tors. eta vs tors. theta energy: -47.651
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -507.397012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.397012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.986913 (E_RNA)
where:
Base-Base interactions energy: -388.729
where: short stacking energy: -145.171
Base-Backbone interact. energy: 2.395
local terms energy: -123.287374
where:
bonds (distance) C4'-P energy: -14.904
bonds (distance) P-C4' energy: -14.619
flat angles C4'-P-C4' energy: -27.941
flat angles P-C4'-P energy: -26.605
tors. eta vs tors. theta energy: -39.219
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -465.861013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.861013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.610306 (E_RNA)
where:
Base-Base interactions energy: -365.145
where: short stacking energy: -135.921
Base-Backbone interact. energy: -0.711
local terms energy: -102.754138
where:
bonds (distance) C4'-P energy: -13.006
bonds (distance) P-C4' energy: -23.217
flat angles C4'-P-C4' energy: -19.573
flat angles P-C4'-P energy: -14.577
tors. eta vs tors. theta energy: -32.381
Dist. restrs. and SS energy: 2.749 (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: 3
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -608.152567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.152567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.342562 (E_RNA)
where:
Base-Base interactions energy: -448.116
where: short stacking energy: -170.149
Base-Backbone interact. energy: -0.002
local terms energy: -160.223913
where:
bonds (distance) C4'-P energy: -22.178
bonds (distance) P-C4' energy: -27.452
flat angles C4'-P-C4' energy: -33.792
flat angles P-C4'-P energy: -26.698
tors. eta vs tors. theta energy: -50.105
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -610.356845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.356845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.439285 (E_RNA)
where:
Base-Base interactions energy: -444.499
where: short stacking energy: -165.116
Base-Backbone interact. energy: -0.043
local terms energy: -165.897860
where:
bonds (distance) C4'-P energy: -28.008
bonds (distance) P-C4' energy: -30.720
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -24.878
tors. eta vs tors. theta energy: -50.149
Dist. restrs. and SS energy: 0.082 (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: 6
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -594.370222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.370222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.461911 (E_RNA)
where:
Base-Base interactions energy: -449.548
where: short stacking energy: -171.910
Base-Backbone interact. energy: -0.002
local terms energy: -144.912398
where:
bonds (distance) C4'-P energy: -21.545
bonds (distance) P-C4' energy: -18.449
flat angles C4'-P-C4' energy: -30.702
flat angles P-C4'-P energy: -25.452
tors. eta vs tors. theta energy: -48.765
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -597.740011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.740011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.064366 (E_RNA)
where:
Base-Base interactions energy: -436.706
where: short stacking energy: -171.198
Base-Backbone interact. energy: -0.124
local terms energy: -161.234935
where:
bonds (distance) C4'-P energy: -30.123
bonds (distance) P-C4' energy: -27.146
flat angles C4'-P-C4' energy: -33.916
flat angles P-C4'-P energy: -20.086
tors. eta vs tors. theta energy: -49.965
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -591.085585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.085585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.260053 (E_RNA)
where:
Base-Base interactions energy: -432.826
where: short stacking energy: -162.863
Base-Backbone interact. energy: -0.157
local terms energy: -158.276929
where:
bonds (distance) C4'-P energy: -24.660
bonds (distance) P-C4' energy: -27.567
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -25.585
tors. eta vs tors. theta energy: -51.088
Dist. restrs. and SS energy: 0.174 (S_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: -572.762502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.762502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.953998 (E_RNA)
where:
Base-Base interactions energy: -424.564
where: short stacking energy: -165.180
Base-Backbone interact. energy: -0.283
local terms energy: -148.106636
where:
bonds (distance) C4'-P energy: -29.455
bonds (distance) P-C4' energy: -21.072
flat angles C4'-P-C4' energy: -29.111
flat angles P-C4'-P energy: -20.284
tors. eta vs tors. theta energy: -48.184
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -560.849260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.849260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.382258 (E_RNA)
where:
Base-Base interactions energy: -415.940
where: short stacking energy: -162.826
Base-Backbone interact. energy: -0.004
local terms energy: -145.438295
where:
bonds (distance) C4'-P energy: -25.163
bonds (distance) P-C4' energy: -21.046
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -21.272
tors. eta vs tors. theta energy: -47.169
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -577.274088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.274088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.381035 (E_RNA)
where:
Base-Base interactions energy: -424.020
where: short stacking energy: -159.984
Base-Backbone interact. energy: -0.197
local terms energy: -153.163529
where:
bonds (distance) C4'-P energy: -22.922
bonds (distance) P-C4' energy: -26.793
flat angles C4'-P-C4' energy: -28.585
flat angles P-C4'-P energy: -23.619
tors. eta vs tors. theta energy: -51.244
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -515.469004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.469004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.883240 (E_RNA)
where:
Base-Base interactions energy: -400.921
where: short stacking energy: -151.046
Base-Backbone interact. energy: 0.291
local terms energy: -115.253295
where:
bonds (distance) C4'-P energy: -14.687
bonds (distance) P-C4' energy: -18.849
flat angles C4'-P-C4' energy: -27.690
flat angles P-C4'-P energy: -16.232
tors. eta vs tors. theta energy: -37.794
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: 10, replica: 4
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -473.884624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.884624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.687616 (E_RNA)
where:
Base-Base interactions energy: -353.919
where: short stacking energy: -124.873
Base-Backbone interact. energy: -0.237
local terms energy: -121.531832
where:
bonds (distance) C4'-P energy: -18.842
bonds (distance) P-C4' energy: -24.693
flat angles C4'-P-C4' energy: -23.616
flat angles P-C4'-P energy: -17.987
tors. eta vs tors. theta energy: -36.393
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -609.506252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.506252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.954672 (E_RNA)
where:
Base-Base interactions energy: -443.589
where: short stacking energy: -169.364
Base-Backbone interact. energy: -0.006
local terms energy: -166.359694
where:
bonds (distance) C4'-P energy: -29.812
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -35.195
flat angles P-C4'-P energy: -22.935
tors. eta vs tors. theta energy: -50.253
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: 2, replica: 8
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -610.947521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.947521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.252291 (E_RNA)
where:
Base-Base interactions energy: -453.819
where: short stacking energy: -170.747
Base-Backbone interact. energy: -0.001
local terms energy: -157.432252
where:
bonds (distance) C4'-P energy: -23.419
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -32.768
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -51.060
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -598.670257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.670257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.155640 (E_RNA)
where:
Base-Base interactions energy: -432.181
where: short stacking energy: -162.913
Base-Backbone interact. energy: -0.012
local terms energy: -166.962325
where:
bonds (distance) C4'-P energy: -27.239
bonds (distance) P-C4' energy: -30.011
flat angles C4'-P-C4' energy: -35.096
flat angles P-C4'-P energy: -25.149
tors. eta vs tors. theta energy: -49.467
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: 4, replica: 10
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -602.983920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.983920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.067887 (E_RNA)
where:
Base-Base interactions energy: -440.533
where: short stacking energy: -170.966
Base-Backbone interact. energy: -0.122
local terms energy: -162.413205
where:
bonds (distance) C4'-P energy: -23.555
bonds (distance) P-C4' energy: -28.708
flat angles C4'-P-C4' energy: -31.848
flat angles P-C4'-P energy: -26.690
tors. eta vs tors. theta energy: -51.612
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -587.367961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.367961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.743602 (E_RNA)
where:
Base-Base interactions energy: -435.806
where: short stacking energy: -167.391
Base-Backbone interact. energy: -0.013
local terms energy: -151.924668
where:
bonds (distance) C4'-P energy: -26.903
bonds (distance) P-C4' energy: -22.562
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -18.154
tors. eta vs tors. theta energy: -50.339
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: 6, replica: 5
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -575.494603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.494603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.828732 (E_RNA)
where:
Base-Base interactions energy: -425.164
where: short stacking energy: -162.073
Base-Backbone interact. energy: -0.002
local terms energy: -150.663231
where:
bonds (distance) C4'-P energy: -23.244
bonds (distance) P-C4' energy: -25.715
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -21.003
tors. eta vs tors. theta energy: -50.508
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -578.042112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.042112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.365303 (E_RNA)
where:
Base-Base interactions energy: -433.517
where: short stacking energy: -162.128
Base-Backbone interact. energy: -0.042
local terms energy: -144.806078
where:
bonds (distance) C4'-P energy: -24.515
bonds (distance) P-C4' energy: -17.453
flat angles C4'-P-C4' energy: -29.735
flat angles P-C4'-P energy: -22.658
tors. eta vs tors. theta energy: -50.445
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -563.400670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.400670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.451905 (E_RNA)
where:
Base-Base interactions energy: -418.199
where: short stacking energy: -150.409
Base-Backbone interact. energy: -0.002
local terms energy: -145.250535
where:
bonds (distance) C4'-P energy: -23.296
bonds (distance) P-C4' energy: -23.114
flat angles C4'-P-C4' energy: -26.203
flat angles P-C4'-P energy: -24.577
tors. eta vs tors. theta energy: -48.060
Dist. restrs. and SS energy: 0.051 (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: 7
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -509.679841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.679841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.360453 (E_RNA)
where:
Base-Base interactions energy: -389.821
where: short stacking energy: -149.754
Base-Backbone interact. energy: 2.853
local terms energy: -125.265060
where:
bonds (distance) C4'-P energy: -18.121
bonds (distance) P-C4' energy: -20.707
flat angles C4'-P-C4' energy: -27.171
flat angles P-C4'-P energy: -17.930
tors. eta vs tors. theta energy: -41.337
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -465.354946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.354946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.563287 (E_RNA)
where:
Base-Base interactions energy: -359.998
where: short stacking energy: -131.276
Base-Backbone interact. energy: -2.297
local terms energy: -105.269054
where:
bonds (distance) C4'-P energy: -5.559
bonds (distance) P-C4' energy: -30.155
flat angles C4'-P-C4' energy: -25.885
flat angles P-C4'-P energy: -8.954
tors. eta vs tors. theta energy: -34.716
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -613.717323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.717323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.905609 (E_RNA)
where:
Base-Base interactions energy: -447.728
where: short stacking energy: -171.185
Base-Backbone interact. energy: -0.000
local terms energy: -166.177245
where:
bonds (distance) C4'-P energy: -28.904
bonds (distance) P-C4' energy: -26.470
flat angles C4'-P-C4' energy: -33.823
flat angles P-C4'-P energy: -26.247
tors. eta vs tors. theta energy: -50.733
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -601.195079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.195079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.492871 (E_RNA)
where:
Base-Base interactions energy: -437.007
where: short stacking energy: -168.343
Base-Backbone interact. energy: -0.000
local terms energy: -164.486069
where:
bonds (distance) C4'-P energy: -31.439
bonds (distance) P-C4' energy: -30.515
flat angles C4'-P-C4' energy: -28.015
flat angles P-C4'-P energy: -26.105
tors. eta vs tors. theta energy: -48.411
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -605.339433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.339433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.507532 (E_RNA)
where:
Base-Base interactions energy: -434.555
where: short stacking energy: -169.708
Base-Backbone interact. energy: -0.000
local terms energy: -170.952381
where:
bonds (distance) C4'-P energy: -29.657
bonds (distance) P-C4' energy: -27.119
flat angles C4'-P-C4' energy: -34.436
flat angles P-C4'-P energy: -27.921
tors. eta vs tors. theta energy: -51.820
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -595.632758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.632758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.873849 (E_RNA)
where:
Base-Base interactions energy: -436.261
where: short stacking energy: -165.161
Base-Backbone interact. energy: -0.001
local terms energy: -159.611437
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -26.302
flat angles C4'-P-C4' energy: -30.100
flat angles P-C4'-P energy: -24.797
tors. eta vs tors. theta energy: -51.608
Dist. restrs. and SS energy: 0.241 (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: 10
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -596.058795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.058795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.132414 (E_RNA)
where:
Base-Base interactions energy: -441.589
where: short stacking energy: -164.019
Base-Backbone interact. energy: -0.290
local terms energy: -154.253382
where:
bonds (distance) C4'-P energy: -23.876
bonds (distance) P-C4' energy: -27.934
flat angles C4'-P-C4' energy: -30.762
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -50.802
Dist. restrs. and SS energy: 0.074 (S_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: 277
Temperature: 1.150000
Total energy: -575.781678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.781678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.072655 (E_RNA)
where:
Base-Base interactions energy: -421.516
where: short stacking energy: -159.289
Base-Backbone interact. energy: -0.000
local terms energy: -154.556454
where:
bonds (distance) C4'-P energy: -24.992
bonds (distance) P-C4' energy: -29.986
flat angles C4'-P-C4' energy: -29.396
flat angles P-C4'-P energy: -21.070
tors. eta vs tors. theta energy: -49.113
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -571.627289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.627289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.816183 (E_RNA)
where:
Base-Base interactions energy: -432.971
where: short stacking energy: -165.389
Base-Backbone interact. energy: -0.001
local terms energy: -138.843984
where:
bonds (distance) C4'-P energy: -15.342
bonds (distance) P-C4' energy: -21.240
flat angles C4'-P-C4' energy: -32.614
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -47.425
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -569.011189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.011189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.455251 (E_RNA)
where:
Base-Base interactions energy: -423.808
where: short stacking energy: -159.654
Base-Backbone interact. energy: -0.024
local terms energy: -145.623660
where:
bonds (distance) C4'-P energy: -19.675
bonds (distance) P-C4' energy: -25.021
flat angles C4'-P-C4' energy: -28.263
flat angles P-C4'-P energy: -23.136
tors. eta vs tors. theta energy: -49.530
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: 7
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -524.185447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.185447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.716927 (E_RNA)
where:
Base-Base interactions energy: -386.038
where: short stacking energy: -144.621
Base-Backbone interact. energy: -1.015
local terms energy: -138.663550
where:
bonds (distance) C4'-P energy: -24.725
bonds (distance) P-C4' energy: -27.265
flat angles C4'-P-C4' energy: -28.770
flat angles P-C4'-P energy: -20.367
tors. eta vs tors. theta energy: -37.537
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: 10, replica: 4
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -495.027080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.027080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.839728 (E_RNA)
where:
Base-Base interactions energy: -369.772
where: short stacking energy: -133.519
Base-Backbone interact. energy: -0.302
local terms energy: -126.766156
where:
bonds (distance) C4'-P energy: -19.168
bonds (distance) P-C4' energy: -20.455
flat angles C4'-P-C4' energy: -29.144
flat angles P-C4'-P energy: -19.811
tors. eta vs tors. theta energy: -38.189
Dist. restrs. and SS energy: 1.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -613.832043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.832043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.907389 (E_RNA)
where:
Base-Base interactions energy: -448.672
where: short stacking energy: -173.316
Base-Backbone interact. energy: -0.615
local terms energy: -164.619904
where:
bonds (distance) C4'-P energy: -28.222
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -32.688
flat angles P-C4'-P energy: -25.628
tors. eta vs tors. theta energy: -49.074
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -615.940611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.940611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.224466 (E_RNA)
where:
Base-Base interactions energy: -450.371
where: short stacking energy: -173.757
Base-Backbone interact. energy: -0.001
local terms energy: -165.852335
where:
bonds (distance) C4'-P energy: -27.577
bonds (distance) P-C4' energy: -29.319
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -27.744
tors. eta vs tors. theta energy: -51.586
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -611.455716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.455716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.788306 (E_RNA)
where:
Base-Base interactions energy: -441.604
where: short stacking energy: -167.754
Base-Backbone interact. energy: -0.122
local terms energy: -170.062918
where:
bonds (distance) C4'-P energy: -25.702
bonds (distance) P-C4' energy: -31.001
flat angles C4'-P-C4' energy: -33.839
flat angles P-C4'-P energy: -28.720
tors. eta vs tors. theta energy: -50.801
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -595.408825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.408825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.632787 (E_RNA)
where:
Base-Base interactions energy: -442.085
where: short stacking energy: -170.625
Base-Backbone interact. energy: -0.001
local terms energy: -153.547069
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -27.416
flat angles C4'-P-C4' energy: -24.092
flat angles P-C4'-P energy: -25.931
tors. eta vs tors. theta energy: -50.692
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -584.662287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.662287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.971182 (E_RNA)
where:
Base-Base interactions energy: -427.025
where: short stacking energy: -161.833
Base-Backbone interact. energy: -0.018
local terms energy: -157.928409
where:
bonds (distance) C4'-P energy: -30.893
bonds (distance) P-C4' energy: -26.879
flat angles C4'-P-C4' energy: -32.442
flat angles P-C4'-P energy: -17.704
tors. eta vs tors. theta energy: -50.011
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: 6, replica: 10
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -590.972002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.972002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.500066 (E_RNA)
where:
Base-Base interactions energy: -439.884
where: short stacking energy: -170.802
Base-Backbone interact. energy: -0.001
local terms energy: -152.708342
where:
bonds (distance) C4'-P energy: -23.041
bonds (distance) P-C4' energy: -23.676
flat angles C4'-P-C4' energy: -32.239
flat angles P-C4'-P energy: -24.817
tors. eta vs tors. theta energy: -48.935
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -562.194038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.194038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.527865 (E_RNA)
where:
Base-Base interactions energy: -416.197
where: short stacking energy: -151.106
Base-Backbone interact. energy: -0.013
local terms energy: -146.317712
where:
bonds (distance) C4'-P energy: -24.471
bonds (distance) P-C4' energy: -25.624
flat angles C4'-P-C4' energy: -29.080
flat angles P-C4'-P energy: -19.958
tors. eta vs tors. theta energy: -47.185
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -567.299863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.299863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.459427 (E_RNA)
where:
Base-Base interactions energy: -421.062
where: short stacking energy: -157.635
Base-Backbone interact. energy: -0.001
local terms energy: -146.396135
where:
bonds (distance) C4'-P energy: -26.379
bonds (distance) P-C4' energy: -15.651
flat angles C4'-P-C4' energy: -32.355
flat angles P-C4'-P energy: -24.438
tors. eta vs tors. theta energy: -47.573
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -503.708141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.708141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.507293 (E_RNA)
where:
Base-Base interactions energy: -390.587
where: short stacking energy: -146.900
Base-Backbone interact. energy: -0.139
local terms energy: -115.936016
where:
bonds (distance) C4'-P energy: -18.262
bonds (distance) P-C4' energy: -18.332
flat angles C4'-P-C4' energy: -24.433
flat angles P-C4'-P energy: -17.016
tors. eta vs tors. theta energy: -37.893
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -477.187450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.187450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.920873 (E_RNA)
where:
Base-Base interactions energy: -365.996
where: short stacking energy: -136.400
Base-Backbone interact. energy: -0.097
local terms energy: -112.827824
where:
bonds (distance) C4'-P energy: -17.679
bonds (distance) P-C4' energy: -11.540
flat angles C4'-P-C4' energy: -29.620
flat angles P-C4'-P energy: -13.672
tors. eta vs tors. theta energy: -40.317
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -614.837532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.837532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.950223 (E_RNA)
where:
Base-Base interactions energy: -446.854
where: short stacking energy: -171.568
Base-Backbone interact. energy: -0.000
local terms energy: -168.095311
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -24.627
flat angles C4'-P-C4' energy: -37.141
flat angles P-C4'-P energy: -29.675
tors. eta vs tors. theta energy: -51.490
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -610.668237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.668237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.100834 (E_RNA)
where:
Base-Base interactions energy: -446.215
where: short stacking energy: -170.069
Base-Backbone interact. energy: -0.001
local terms energy: -164.885412
where:
bonds (distance) C4'-P energy: -25.357
bonds (distance) P-C4' energy: -30.749
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -24.785
tors. eta vs tors. theta energy: -51.340
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -600.940679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.940679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.391166 (E_RNA)
where:
Base-Base interactions energy: -436.705
where: short stacking energy: -163.373
Base-Backbone interact. energy: -0.575
local terms energy: -164.112026
where:
bonds (distance) C4'-P energy: -29.766
bonds (distance) P-C4' energy: -28.873
flat angles C4'-P-C4' energy: -33.271
flat angles P-C4'-P energy: -19.473
tors. eta vs tors. theta energy: -52.729
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -606.822743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.822743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.343548 (E_RNA)
where:
Base-Base interactions energy: -435.631
where: short stacking energy: -168.094
Base-Backbone interact. energy: -0.001
local terms energy: -171.710979
where:
bonds (distance) C4'-P energy: -27.868
bonds (distance) P-C4' energy: -30.383
flat angles C4'-P-C4' energy: -33.303
flat angles P-C4'-P energy: -27.268
tors. eta vs tors. theta energy: -52.889
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -585.579025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.579025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.964286 (E_RNA)
where:
Base-Base interactions energy: -435.968
where: short stacking energy: -165.859
Base-Backbone interact. energy: -0.017
local terms energy: -149.979936
where:
bonds (distance) C4'-P energy: -26.584
bonds (distance) P-C4' energy: -30.865
flat angles C4'-P-C4' energy: -27.674
flat angles P-C4'-P energy: -15.428
tors. eta vs tors. theta energy: -49.429
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -567.165616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.165616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.406214 (E_RNA)
where:
Base-Base interactions energy: -420.055
where: short stacking energy: -159.640
Base-Backbone interact. energy: -0.078
local terms energy: -147.273230
where:
bonds (distance) C4'-P energy: -19.737
bonds (distance) P-C4' energy: -27.756
flat angles C4'-P-C4' energy: -29.387
flat angles P-C4'-P energy: -24.005
tors. eta vs tors. theta energy: -46.388
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -586.016194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.016194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.279730 (E_RNA)
where:
Base-Base interactions energy: -432.875
where: short stacking energy: -164.149
Base-Backbone interact. energy: -0.000
local terms energy: -153.403907
where:
bonds (distance) C4'-P energy: -26.000
bonds (distance) P-C4' energy: -21.096
flat angles C4'-P-C4' energy: -32.126
flat angles P-C4'-P energy: -25.292
tors. eta vs tors. theta energy: -48.891
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -574.767522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.767522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.073687 (E_RNA)
where:
Base-Base interactions energy: -423.741
where: short stacking energy: -164.811
Base-Backbone interact. energy: -0.288
local terms energy: -151.044691
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -25.677
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -24.269
tors. eta vs tors. theta energy: -46.904
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: 9, replica: 7
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -513.555328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.555328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.938209 (E_RNA)
where:
Base-Base interactions energy: -382.558
where: short stacking energy: -139.352
Base-Backbone interact. energy: -1.351
local terms energy: -131.091201
where:
bonds (distance) C4'-P energy: -24.869
bonds (distance) P-C4' energy: -24.159
flat angles C4'-P-C4' energy: -25.513
flat angles P-C4'-P energy: -18.889
tors. eta vs tors. theta energy: -37.661
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -492.175751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.175751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.830854 (E_RNA)
where:
Base-Base interactions energy: -357.366
where: short stacking energy: -126.286
Base-Backbone interact. energy: 1.421
local terms energy: -137.885622
where:
bonds (distance) C4'-P energy: -27.304
bonds (distance) P-C4' energy: -25.733
flat angles C4'-P-C4' energy: -25.315
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -37.528
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: 1, replica: 8
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -616.012423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.012423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.447315 (E_RNA)
where:
Base-Base interactions energy: -447.707
where: short stacking energy: -173.986
Base-Backbone interact. energy: -0.156
local terms energy: -168.583925
where:
bonds (distance) C4'-P energy: -28.942
bonds (distance) P-C4' energy: -29.062
flat angles C4'-P-C4' energy: -35.104
flat angles P-C4'-P energy: -25.846
tors. eta vs tors. theta energy: -49.630
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -607.973026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.973026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.033921 (E_RNA)
where:
Base-Base interactions energy: -443.185
where: short stacking energy: -165.722
Base-Backbone interact. energy: -0.000
local terms energy: -164.849104
where:
bonds (distance) C4'-P energy: -27.524
bonds (distance) P-C4' energy: -30.263
flat angles C4'-P-C4' energy: -32.833
flat angles P-C4'-P energy: -24.868
tors. eta vs tors. theta energy: -49.361
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -603.358969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.358969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.599024 (E_RNA)
where:
Base-Base interactions energy: -443.298
where: short stacking energy: -168.114
Base-Backbone interact. energy: -0.282
local terms energy: -160.018926
where:
bonds (distance) C4'-P energy: -25.540
bonds (distance) P-C4' energy: -24.960
flat angles C4'-P-C4' energy: -35.825
flat angles P-C4'-P energy: -20.529
tors. eta vs tors. theta energy: -53.165
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -593.121299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.121299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.518875 (E_RNA)
where:
Base-Base interactions energy: -440.588
where: short stacking energy: -164.725
Base-Backbone interact. energy: -0.001
local terms energy: -152.929939
where:
bonds (distance) C4'-P energy: -28.271
bonds (distance) P-C4' energy: -24.409
flat angles C4'-P-C4' energy: -31.270
flat angles P-C4'-P energy: -20.523
tors. eta vs tors. theta energy: -48.457
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -586.372296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.372296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.546074 (E_RNA)
where:
Base-Base interactions energy: -424.102
where: short stacking energy: -156.063
Base-Backbone interact. energy: -0.172
local terms energy: -162.272009
where:
bonds (distance) C4'-P energy: -28.744
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -22.811
tors. eta vs tors. theta energy: -48.040
Dist. restrs. and SS energy: 0.174 (S_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: 280
Temperature: 1.150000
Total energy: -572.729590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.729590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.163721 (E_RNA)
where:
Base-Base interactions energy: -435.201
where: short stacking energy: -166.166
Base-Backbone interact. energy: -0.001
local terms energy: -137.961236
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -17.837
flat angles C4'-P-C4' energy: -29.573
flat angles P-C4'-P energy: -21.245
tors. eta vs tors. theta energy: -50.273
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: 7, replica: 10
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -585.512582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.512582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.141027 (E_RNA)
where:
Base-Base interactions energy: -428.276
where: short stacking energy: -164.413
Base-Backbone interact. energy: -0.001
local terms energy: -157.864982
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -27.548
flat angles C4'-P-C4' energy: -30.760
flat angles P-C4'-P energy: -21.468
tors. eta vs tors. theta energy: -50.021
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: 8, replica: 1
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -563.079511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.079511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.681231 (E_RNA)
where:
Base-Base interactions energy: -424.352
where: short stacking energy: -164.335
Base-Backbone interact. energy: -0.001
local terms energy: -139.327912
where:
bonds (distance) C4'-P energy: -20.649
bonds (distance) P-C4' energy: -17.597
flat angles C4'-P-C4' energy: -29.920
flat angles P-C4'-P energy: -20.499
tors. eta vs tors. theta energy: -50.662
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: 280
Temperature: 1.300000
Total energy: -485.456996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.456996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.003978 (E_RNA)
where:
Base-Base interactions energy: -377.949
where: short stacking energy: -145.175
Base-Backbone interact. energy: -0.011
local terms energy: -108.044271
where:
bonds (distance) C4'-P energy: -15.451
bonds (distance) P-C4' energy: -15.253
flat angles C4'-P-C4' energy: -25.790
flat angles P-C4'-P energy: -17.242
tors. eta vs tors. theta energy: -34.308
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: 10, replica: 7
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -514.483459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.483459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.888439 (E_RNA)
where:
Base-Base interactions energy: -391.934
where: short stacking energy: -138.457
Base-Backbone interact. energy: -0.435
local terms energy: -122.520169
where:
bonds (distance) C4'-P energy: -22.599
bonds (distance) P-C4' energy: -17.105
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -16.514
tors. eta vs tors. theta energy: -36.141
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: 1, replica: 8
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -618.406948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.406948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.540410 (E_RNA)
where:
Base-Base interactions energy: -444.300
where: short stacking energy: -167.441
Base-Backbone interact. energy: -0.000
local terms energy: -174.239677
where:
bonds (distance) C4'-P energy: -28.400
bonds (distance) P-C4' energy: -32.459
flat angles C4'-P-C4' energy: -35.738
flat angles P-C4'-P energy: -28.025
tors. eta vs tors. theta energy: -49.618
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -598.726217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.726217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.965692 (E_RNA)
where:
Base-Base interactions energy: -446.550
where: short stacking energy: -167.547
Base-Backbone interact. energy: -0.002
local terms energy: -152.413783
where:
bonds (distance) C4'-P energy: -18.314
bonds (distance) P-C4' energy: -29.005
flat angles C4'-P-C4' energy: -32.814
flat angles P-C4'-P energy: -22.502
tors. eta vs tors. theta energy: -49.779
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -601.394307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.394307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.874562 (E_RNA)
where:
Base-Base interactions energy: -439.807
where: short stacking energy: -167.855
Base-Backbone interact. energy: -0.122
local terms energy: -161.945522
where:
bonds (distance) C4'-P energy: -26.608
bonds (distance) P-C4' energy: -26.699
flat angles C4'-P-C4' energy: -34.495
flat angles P-C4'-P energy: -24.876
tors. eta vs tors. theta energy: -49.267
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: 4, replica: 5
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -600.735254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.735254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.884422 (E_RNA)
where:
Base-Base interactions energy: -441.415
where: short stacking energy: -169.703
Base-Backbone interact. energy: -0.587
local terms energy: -158.882999
where:
bonds (distance) C4'-P energy: -30.967
bonds (distance) P-C4' energy: -21.972
flat angles C4'-P-C4' energy: -30.667
flat angles P-C4'-P energy: -27.045
tors. eta vs tors. theta energy: -48.231
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -588.546559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.546559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.777810 (E_RNA)
where:
Base-Base interactions energy: -430.863
where: short stacking energy: -165.200
Base-Backbone interact. energy: -0.001
local terms energy: -157.914676
where:
bonds (distance) C4'-P energy: -25.033
bonds (distance) P-C4' energy: -29.428
flat angles C4'-P-C4' energy: -29.394
flat angles P-C4'-P energy: -25.461
tors. eta vs tors. theta energy: -48.598
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: 6, replica: 10
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -578.481326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.481326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.946845 (E_RNA)
where:
Base-Base interactions energy: -419.618
where: short stacking energy: -158.344
Base-Backbone interact. energy: -0.001
local terms energy: -159.461758
where:
bonds (distance) C4'-P energy: -25.345
bonds (distance) P-C4' energy: -28.170
flat angles C4'-P-C4' energy: -33.452
flat angles P-C4'-P energy: -22.093
tors. eta vs tors. theta energy: -50.402
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -570.516206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.516206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.672525 (E_RNA)
where:
Base-Base interactions energy: -415.543
where: short stacking energy: -151.005
Base-Backbone interact. energy: -0.002
local terms energy: -155.127606
where:
bonds (distance) C4'-P energy: -20.216
bonds (distance) P-C4' energy: -28.370
flat angles C4'-P-C4' energy: -30.455
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -50.572
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -557.404261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.404261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.742884 (E_RNA)
where:
Base-Base interactions energy: -415.300
where: short stacking energy: -153.337
Base-Backbone interact. energy: -0.043
local terms energy: -142.400135
where:
bonds (distance) C4'-P energy: -28.624
bonds (distance) P-C4' energy: -17.659
flat angles C4'-P-C4' energy: -26.365
flat angles P-C4'-P energy: -21.383
tors. eta vs tors. theta energy: -48.369
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -506.556203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.556203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.153183 (E_RNA)
where:
Base-Base interactions energy: -378.894
where: short stacking energy: -133.755
Base-Backbone interact. energy: 0.189
local terms energy: -128.448150
where:
bonds (distance) C4'-P energy: -23.093
bonds (distance) P-C4' energy: -19.044
flat angles C4'-P-C4' energy: -28.272
flat angles P-C4'-P energy: -19.515
tors. eta vs tors. theta energy: -38.524
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: 7
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -504.131515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.131515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.714180 (E_RNA)
where:
Base-Base interactions energy: -383.681
where: short stacking energy: -141.993
Base-Backbone interact. energy: 5.381
local terms energy: -126.574684
where:
bonds (distance) C4'-P energy: -11.632
bonds (distance) P-C4' energy: -27.990
flat angles C4'-P-C4' energy: -29.824
flat angles P-C4'-P energy: -18.392
tors. eta vs tors. theta energy: -38.737
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -610.013207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.013207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.176284 (E_RNA)
where:
Base-Base interactions energy: -446.420
where: short stacking energy: -171.583
Base-Backbone interact. energy: -0.244
local terms energy: -163.512510
where:
bonds (distance) C4'-P energy: -24.490
bonds (distance) P-C4' energy: -28.531
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -26.708
tors. eta vs tors. theta energy: -50.946
Dist. restrs. and SS energy: 0.163 (S_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: 282
Temperature: 0.950000
Total energy: -606.509990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.509990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.845486 (E_RNA)
where:
Base-Base interactions energy: -440.856
where: short stacking energy: -173.288
Base-Backbone interact. energy: -0.157
local terms energy: -165.832501
where:
bonds (distance) C4'-P energy: -27.444
bonds (distance) P-C4' energy: -27.690
flat angles C4'-P-C4' energy: -32.992
flat angles P-C4'-P energy: -28.428
tors. eta vs tors. theta energy: -49.279
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -596.100973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.100973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.191171 (E_RNA)
where:
Base-Base interactions energy: -448.259
where: short stacking energy: -174.043
Base-Backbone interact. energy: -0.001
local terms energy: -147.931383
where:
bonds (distance) C4'-P energy: -24.325
bonds (distance) P-C4' energy: -22.915
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -20.865
tors. eta vs tors. theta energy: -49.333
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -596.784633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.784633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.025274 (E_RNA)
where:
Base-Base interactions energy: -440.815
where: short stacking energy: -170.322
Base-Backbone interact. energy: -0.000
local terms energy: -156.209673
where:
bonds (distance) C4'-P energy: -23.149
bonds (distance) P-C4' energy: -25.987
flat angles C4'-P-C4' energy: -33.311
flat angles P-C4'-P energy: -22.118
tors. eta vs tors. theta energy: -51.645
Dist. restrs. and SS energy: 0.241 (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: 10
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -579.676992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.676992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.907394 (E_RNA)
where:
Base-Base interactions energy: -426.450
where: short stacking energy: -163.167
Base-Backbone interact. energy: -0.001
local terms energy: -153.457096
where:
bonds (distance) C4'-P energy: -31.033
bonds (distance) P-C4' energy: -22.845
flat angles C4'-P-C4' energy: -29.066
flat angles P-C4'-P energy: -20.983
tors. eta vs tors. theta energy: -49.531
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -572.418078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.418078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.497166 (E_RNA)
where:
Base-Base interactions energy: -421.628
where: short stacking energy: -162.757
Base-Backbone interact. energy: -0.001
local terms energy: -150.867588
where:
bonds (distance) C4'-P energy: -29.871
bonds (distance) P-C4' energy: -23.348
flat angles C4'-P-C4' energy: -25.465
flat angles P-C4'-P energy: -21.460
tors. eta vs tors. theta energy: -50.724
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -581.976840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.976840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.377179 (E_RNA)
where:
Base-Base interactions energy: -421.804
where: short stacking energy: -164.155
Base-Backbone interact. energy: -0.656
local terms energy: -159.917319
where:
bonds (distance) C4'-P energy: -24.545
bonds (distance) P-C4' energy: -27.119
flat angles C4'-P-C4' energy: -33.369
flat angles P-C4'-P energy: -25.312
tors. eta vs tors. theta energy: -49.572
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -553.670559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.670559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.907886 (E_RNA)
where:
Base-Base interactions energy: -419.447
where: short stacking energy: -160.880
Base-Backbone interact. energy: -0.001
local terms energy: -134.459392
where:
bonds (distance) C4'-P energy: -15.940
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -26.577
flat angles P-C4'-P energy: -19.487
tors. eta vs tors. theta energy: -50.773
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: 9, replica: 7
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -518.165249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.165249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.661439 (E_RNA)
where:
Base-Base interactions energy: -393.999
where: short stacking energy: -142.032
Base-Backbone interact. energy: -0.808
local terms energy: -123.854014
where:
bonds (distance) C4'-P energy: -20.161
bonds (distance) P-C4' energy: -14.579
flat angles C4'-P-C4' energy: -32.299
flat angles P-C4'-P energy: -18.809
tors. eta vs tors. theta energy: -38.006
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: 10, replica: 4
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -477.225686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.225686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.073017 (E_RNA)
where:
Base-Base interactions energy: -347.640
where: short stacking energy: -129.230
Base-Backbone interact. energy: -0.397
local terms energy: -130.036210
where:
bonds (distance) C4'-P energy: -23.823
bonds (distance) P-C4' energy: -21.809
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -17.045
tors. eta vs tors. theta energy: -38.390
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: 8
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -613.276415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.276415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.998067 (E_RNA)
where:
Base-Base interactions energy: -443.789
where: short stacking energy: -173.254
Base-Backbone interact. energy: -0.477
local terms energy: -169.731741
where:
bonds (distance) C4'-P energy: -32.234
bonds (distance) P-C4' energy: -30.083
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -25.262
tors. eta vs tors. theta energy: -51.660
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: 6
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -600.446888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.446888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.581436 (E_RNA)
where:
Base-Base interactions energy: -437.349
where: short stacking energy: -166.036
Base-Backbone interact. energy: -0.001
local terms energy: -163.231350
where:
bonds (distance) C4'-P energy: -24.419
bonds (distance) P-C4' energy: -30.497
flat angles C4'-P-C4' energy: -32.476
flat angles P-C4'-P energy: -26.110
tors. eta vs tors. theta energy: -49.729
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -598.619156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.619156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.888067 (E_RNA)
where:
Base-Base interactions energy: -435.325
where: short stacking energy: -166.509
Base-Backbone interact. energy: -0.004
local terms energy: -163.559928
where:
bonds (distance) C4'-P energy: -21.491
bonds (distance) P-C4' energy: -33.766
flat angles C4'-P-C4' energy: -33.690
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -50.400
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -594.559228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.559228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.647448 (E_RNA)
where:
Base-Base interactions energy: -441.493
where: short stacking energy: -163.440
Base-Backbone interact. energy: -0.041
local terms energy: -153.112794
where:
bonds (distance) C4'-P energy: -24.263
bonds (distance) P-C4' energy: -17.767
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -26.080
tors. eta vs tors. theta energy: -50.764
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -584.566632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.566632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.790686 (E_RNA)
where:
Base-Base interactions energy: -425.777
where: short stacking energy: -161.626
Base-Backbone interact. energy: -0.574
local terms energy: -158.439083
where:
bonds (distance) C4'-P energy: -23.698
bonds (distance) P-C4' energy: -30.007
flat angles C4'-P-C4' energy: -33.487
flat angles P-C4'-P energy: -21.679
tors. eta vs tors. theta energy: -49.568
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -579.015647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.015647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.476810 (E_RNA)
where:
Base-Base interactions energy: -417.169
where: short stacking energy: -165.101
Base-Backbone interact. energy: -0.012
local terms energy: -162.295731
where:
bonds (distance) C4'-P energy: -29.803
bonds (distance) P-C4' energy: -28.535
flat angles C4'-P-C4' energy: -29.614
flat angles P-C4'-P energy: -23.299
tors. eta vs tors. theta energy: -51.045
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -574.527005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.527005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.065780 (E_RNA)
where:
Base-Base interactions energy: -420.075
where: short stacking energy: -160.714
Base-Backbone interact. energy: -0.014
local terms energy: -154.976278
where:
bonds (distance) C4'-P energy: -24.136
bonds (distance) P-C4' energy: -28.267
flat angles C4'-P-C4' energy: -34.245
flat angles P-C4'-P energy: -21.215
tors. eta vs tors. theta energy: -47.113
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: 8, replica: 1
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -559.324118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.324118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.563702 (E_RNA)
where:
Base-Base interactions energy: -413.924
where: short stacking energy: -153.677
Base-Backbone interact. energy: -0.610
local terms energy: -145.029248
where:
bonds (distance) C4'-P energy: -26.863
bonds (distance) P-C4' energy: -24.445
flat angles C4'-P-C4' energy: -31.471
flat angles P-C4'-P energy: -14.422
tors. eta vs tors. theta energy: -47.828
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -488.629449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.629449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.971035 (E_RNA)
where:
Base-Base interactions energy: -369.868
where: short stacking energy: -141.935
Base-Backbone interact. energy: -0.979
local terms energy: -122.123642
where:
bonds (distance) C4'-P energy: -27.642
bonds (distance) P-C4' energy: -17.559
flat angles C4'-P-C4' energy: -26.466
flat angles P-C4'-P energy: -16.923
tors. eta vs tors. theta energy: -33.534
Dist. restrs. and SS energy: 4.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -489.652537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.652537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.134304 (E_RNA)
where:
Base-Base interactions energy: -368.304
where: short stacking energy: -138.452
Base-Backbone interact. energy: -0.645
local terms energy: -122.185163
where:
bonds (distance) C4'-P energy: -20.572
bonds (distance) P-C4' energy: -25.007
flat angles C4'-P-C4' energy: -21.631
flat angles P-C4'-P energy: -17.174
tors. eta vs tors. theta energy: -37.801
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -615.862619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.862619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.151165 (E_RNA)
where:
Base-Base interactions energy: -457.193
where: short stacking energy: -176.344
Base-Backbone interact. energy: -0.001
local terms energy: -158.956829
where:
bonds (distance) C4'-P energy: -23.206
bonds (distance) P-C4' energy: -31.617
flat angles C4'-P-C4' energy: -32.436
flat angles P-C4'-P energy: -24.024
tors. eta vs tors. theta energy: -47.674
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -602.758899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.758899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.135323 (E_RNA)
where:
Base-Base interactions energy: -438.687
where: short stacking energy: -164.694
Base-Backbone interact. energy: -0.122
local terms energy: -164.325808
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -28.158
flat angles C4'-P-C4' energy: -31.592
flat angles P-C4'-P energy: -26.282
tors. eta vs tors. theta energy: -49.820
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: 3
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -598.274236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.274236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.403197 (E_RNA)
where:
Base-Base interactions energy: -438.368
where: short stacking energy: -167.555
Base-Backbone interact. energy: -0.171
local terms energy: -159.863894
where:
bonds (distance) C4'-P energy: -26.703
bonds (distance) P-C4' energy: -29.661
flat angles C4'-P-C4' energy: -31.610
flat angles P-C4'-P energy: -22.989
tors. eta vs tors. theta energy: -48.901
Dist. restrs. and SS energy: 0.129 (S_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: 284
Temperature: 1.050000
Total energy: -594.626685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.626685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.887715 (E_RNA)
where:
Base-Base interactions energy: -434.319
where: short stacking energy: -167.279
Base-Backbone interact. energy: -0.004
local terms energy: -160.564893
where:
bonds (distance) C4'-P energy: -25.347
bonds (distance) P-C4' energy: -31.636
flat angles C4'-P-C4' energy: -27.652
flat angles P-C4'-P energy: -25.573
tors. eta vs tors. theta energy: -50.356
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -590.538417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.538417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.625104 (E_RNA)
where:
Base-Base interactions energy: -434.050
where: short stacking energy: -167.614
Base-Backbone interact. energy: -0.001
local terms energy: -156.574205
where:
bonds (distance) C4'-P energy: -25.746
bonds (distance) P-C4' energy: -25.253
flat angles C4'-P-C4' energy: -31.484
flat angles P-C4'-P energy: -24.802
tors. eta vs tors. theta energy: -49.289
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -593.026022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.026022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.195188 (E_RNA)
where:
Base-Base interactions energy: -438.031
where: short stacking energy: -173.457
Base-Backbone interact. energy: -0.002
local terms energy: -155.162508
where:
bonds (distance) C4'-P energy: -25.849
bonds (distance) P-C4' energy: -23.590
flat angles C4'-P-C4' energy: -31.656
flat angles P-C4'-P energy: -23.745
tors. eta vs tors. theta energy: -50.323
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -572.773656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.773656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.078688 (E_RNA)
where:
Base-Base interactions energy: -422.687
where: short stacking energy: -160.965
Base-Backbone interact. energy: -0.001
local terms energy: -150.391242
where:
bonds (distance) C4'-P energy: -22.618
bonds (distance) P-C4' energy: -33.792
flat angles C4'-P-C4' energy: -28.659
flat angles P-C4'-P energy: -18.290
tors. eta vs tors. theta energy: -47.032
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -559.022316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.022316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.380562 (E_RNA)
where:
Base-Base interactions energy: -420.774
where: short stacking energy: -163.283
Base-Backbone interact. energy: -0.414
local terms energy: -138.192814
where:
bonds (distance) C4'-P energy: -25.352
bonds (distance) P-C4' energy: -19.050
flat angles C4'-P-C4' energy: -27.022
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -45.304
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -493.304966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.304966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.851172 (E_RNA)
where:
Base-Base interactions energy: -368.859
where: short stacking energy: -139.501
Base-Backbone interact. energy: 1.592
local terms energy: -131.584370
where:
bonds (distance) C4'-P energy: -24.046
bonds (distance) P-C4' energy: -16.658
flat angles C4'-P-C4' energy: -33.317
flat angles P-C4'-P energy: -18.515
tors. eta vs tors. theta energy: -39.048
Dist. restrs. and SS energy: 5.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -494.996697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.996697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.156042 (E_RNA)
where:
Base-Base interactions energy: -367.714
where: short stacking energy: -136.380
Base-Backbone interact. energy: 0.412
local terms energy: -130.118704
where:
bonds (distance) C4'-P energy: -16.394
bonds (distance) P-C4' energy: -22.694
flat angles C4'-P-C4' energy: -31.287
flat angles P-C4'-P energy: -19.703
tors. eta vs tors. theta energy: -40.042
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -608.718958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.718958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.923952 (E_RNA)
where:
Base-Base interactions energy: -443.756
where: short stacking energy: -170.855
Base-Backbone interact. energy: -0.238
local terms energy: -165.784328
where:
bonds (distance) C4'-P energy: -29.365
bonds (distance) P-C4' energy: -33.415
flat angles C4'-P-C4' energy: -31.462
flat angles P-C4'-P energy: -21.305
tors. eta vs tors. theta energy: -50.238
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -601.690478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.690478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.101551 (E_RNA)
where:
Base-Base interactions energy: -441.206
where: short stacking energy: -168.482
Base-Backbone interact. energy: -0.122
local terms energy: -160.773868
where:
bonds (distance) C4'-P energy: -29.894
bonds (distance) P-C4' energy: -25.057
flat angles C4'-P-C4' energy: -30.307
flat angles P-C4'-P energy: -24.328
tors. eta vs tors. theta energy: -51.188
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: 285
Temperature: 1.000000
Total energy: -585.050593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.050593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.614981 (E_RNA)
where:
Base-Base interactions energy: -436.204
where: short stacking energy: -165.850
Base-Backbone interact. energy: -0.002
local terms energy: -149.409137
where:
bonds (distance) C4'-P energy: -30.239
bonds (distance) P-C4' energy: -25.690
flat angles C4'-P-C4' energy: -28.597
flat angles P-C4'-P energy: -19.533
tors. eta vs tors. theta energy: -45.351
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -578.360122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.360122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.931012 (E_RNA)
where:
Base-Base interactions energy: -432.338
where: short stacking energy: -164.381
Base-Backbone interact. energy: -0.047
local terms energy: -146.546256
where:
bonds (distance) C4'-P energy: -23.640
bonds (distance) P-C4' energy: -26.054
flat angles C4'-P-C4' energy: -28.049
flat angles P-C4'-P energy: -20.922
tors. eta vs tors. theta energy: -47.880
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: 5, replica: 5
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -592.925082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.925082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.333275 (E_RNA)
where:
Base-Base interactions energy: -439.411
where: short stacking energy: -169.288
Base-Backbone interact. energy: -0.000
local terms energy: -153.921526
where:
bonds (distance) C4'-P energy: -23.416
bonds (distance) P-C4' energy: -23.544
flat angles C4'-P-C4' energy: -34.966
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -48.832
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -580.407471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.407471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.552728 (E_RNA)
where:
Base-Base interactions energy: -426.348
where: short stacking energy: -161.849
Base-Backbone interact. energy: -0.003
local terms energy: -154.201597
where:
bonds (distance) C4'-P energy: -23.884
bonds (distance) P-C4' energy: -24.609
flat angles C4'-P-C4' energy: -33.599
flat angles P-C4'-P energy: -23.351
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -575.449313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.449313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.566339 (E_RNA)
where:
Base-Base interactions energy: -421.512
where: short stacking energy: -160.085
Base-Backbone interact. energy: -0.001
local terms energy: -154.053736
where:
bonds (distance) C4'-P energy: -22.310
bonds (distance) P-C4' energy: -27.841
flat angles C4'-P-C4' energy: -31.651
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -49.961
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -553.760796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.760796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.389391 (E_RNA)
where:
Base-Base interactions energy: -416.427
where: short stacking energy: -159.186
Base-Backbone interact. energy: -0.006
local terms energy: -137.956377
where:
bonds (distance) C4'-P energy: -24.198
bonds (distance) P-C4' energy: -22.054
flat angles C4'-P-C4' energy: -25.223
flat angles P-C4'-P energy: -18.971
tors. eta vs tors. theta energy: -47.511
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: 9, replica: 4
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -496.786387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.786387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.453052 (E_RNA)
where:
Base-Base interactions energy: -386.227
where: short stacking energy: -144.020
Base-Backbone interact. energy: 2.599
local terms energy: -113.824179
where:
bonds (distance) C4'-P energy: -14.972
bonds (distance) P-C4' energy: -17.219
flat angles C4'-P-C4' energy: -20.567
flat angles P-C4'-P energy: -21.212
tors. eta vs tors. theta energy: -39.853
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: 10, replica: 7
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -513.600434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.600434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.592190 (E_RNA)
where:
Base-Base interactions energy: -386.347
where: short stacking energy: -142.746
Base-Backbone interact. energy: 0.513
local terms energy: -128.758654
where:
bonds (distance) C4'-P energy: -20.233
bonds (distance) P-C4' energy: -21.362
flat angles C4'-P-C4' energy: -21.955
flat angles P-C4'-P energy: -22.234
tors. eta vs tors. theta energy: -42.975
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: 1, replica: 8
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -610.842532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.842532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.112919 (E_RNA)
where:
Base-Base interactions energy: -447.286
where: short stacking energy: -170.907
Base-Backbone interact. energy: -0.001
local terms energy: -163.826197
where:
bonds (distance) C4'-P energy: -25.271
bonds (distance) P-C4' energy: -32.215
flat angles C4'-P-C4' energy: -35.306
flat angles P-C4'-P energy: -21.815
tors. eta vs tors. theta energy: -49.219
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -598.189662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.189662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.277603 (E_RNA)
where:
Base-Base interactions energy: -431.878
where: short stacking energy: -165.434
Base-Backbone interact. energy: -0.009
local terms energy: -166.390666
where:
bonds (distance) C4'-P energy: -27.313
bonds (distance) P-C4' energy: -31.041
flat angles C4'-P-C4' energy: -29.769
flat angles P-C4'-P energy: -25.393
tors. eta vs tors. theta energy: -52.875
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -589.873352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.873352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.067558 (E_RNA)
where:
Base-Base interactions energy: -433.923
where: short stacking energy: -163.224
Base-Backbone interact. energy: -0.043
local terms energy: -156.102416
where:
bonds (distance) C4'-P energy: -27.721
bonds (distance) P-C4' energy: -21.154
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -24.207
tors. eta vs tors. theta energy: -51.721
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -580.351055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.351055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.490972 (E_RNA)
where:
Base-Base interactions energy: -425.405
where: short stacking energy: -160.137
Base-Backbone interact. energy: -0.007
local terms energy: -155.079194
where:
bonds (distance) C4'-P energy: -19.001
bonds (distance) P-C4' energy: -34.014
flat angles C4'-P-C4' energy: -32.746
flat angles P-C4'-P energy: -23.886
tors. eta vs tors. theta energy: -45.432
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -591.276472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.276472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.696219 (E_RNA)
where:
Base-Base interactions energy: -437.750
where: short stacking energy: -166.941
Base-Backbone interact. energy: -0.005
local terms energy: -153.941248
where:
bonds (distance) C4'-P energy: -28.065
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -27.807
flat angles P-C4'-P energy: -24.138
tors. eta vs tors. theta energy: -47.978
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: 5
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -589.110452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.110452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.292276 (E_RNA)
where:
Base-Base interactions energy: -423.145
where: short stacking energy: -156.646
Base-Backbone interact. energy: -0.000
local terms energy: -166.147057
where:
bonds (distance) C4'-P energy: -23.992
bonds (distance) P-C4' energy: -34.466
flat angles C4'-P-C4' energy: -31.772
flat angles P-C4'-P energy: -27.363
tors. eta vs tors. theta energy: -48.554
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -576.535546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.535546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.060830 (E_RNA)
where:
Base-Base interactions energy: -431.681
where: short stacking energy: -162.349
Base-Backbone interact. energy: -0.001
local terms energy: -145.378851
where:
bonds (distance) C4'-P energy: -24.400
bonds (distance) P-C4' energy: -22.601
flat angles C4'-P-C4' energy: -30.796
flat angles P-C4'-P energy: -20.740
tors. eta vs tors. theta energy: -46.842
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: 8, replica: 1
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -561.489643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.489643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.040973 (E_RNA)
where:
Base-Base interactions energy: -419.022
where: short stacking energy: -160.159
Base-Backbone interact. energy: -0.000
local terms energy: -143.018341
where:
bonds (distance) C4'-P energy: -21.684
bonds (distance) P-C4' energy: -23.121
flat angles C4'-P-C4' energy: -31.219
flat angles P-C4'-P energy: -19.125
tors. eta vs tors. theta energy: -47.869
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: 9, replica: 7
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -509.447230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.447230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.128796 (E_RNA)
where:
Base-Base interactions energy: -394.267
where: short stacking energy: -143.109
Base-Backbone interact. energy: 1.682
local terms energy: -117.543795
where:
bonds (distance) C4'-P energy: -24.190
bonds (distance) P-C4' energy: -20.284
flat angles C4'-P-C4' energy: -26.696
flat angles P-C4'-P energy: -11.066
tors. eta vs tors. theta energy: -35.308
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: 10, replica: 4
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -484.634592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.634592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.121434 (E_RNA)
where:
Base-Base interactions energy: -359.630
where: short stacking energy: -139.305
Base-Backbone interact. energy: 2.741
local terms energy: -129.232556
where:
bonds (distance) C4'-P energy: -16.520
bonds (distance) P-C4' energy: -20.049
flat angles C4'-P-C4' energy: -27.668
flat angles P-C4'-P energy: -21.683
tors. eta vs tors. theta energy: -43.313
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: 1, replica: 8
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -606.241281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.241281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.357378 (E_RNA)
where:
Base-Base interactions energy: -445.626
where: short stacking energy: -166.871
Base-Backbone interact. energy: -0.001
local terms energy: -160.730312
where:
bonds (distance) C4'-P energy: -28.480
bonds (distance) P-C4' energy: -28.733
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -20.569
tors. eta vs tors. theta energy: -50.388
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -610.928799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.928799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.331348 (E_RNA)
where:
Base-Base interactions energy: -448.164
where: short stacking energy: -173.153
Base-Backbone interact. energy: -0.001
local terms energy: -163.165540
where:
bonds (distance) C4'-P energy: -27.095
bonds (distance) P-C4' energy: -31.284
flat angles C4'-P-C4' energy: -32.958
flat angles P-C4'-P energy: -21.051
tors. eta vs tors. theta energy: -50.778
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -592.542783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.542783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.682957 (E_RNA)
where:
Base-Base interactions energy: -444.370
where: short stacking energy: -167.875
Base-Backbone interact. energy: -0.001
local terms energy: -148.312273
where:
bonds (distance) C4'-P energy: -25.555
bonds (distance) P-C4' energy: -28.354
flat angles C4'-P-C4' energy: -28.165
flat angles P-C4'-P energy: -19.333
tors. eta vs tors. theta energy: -46.904
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -598.477957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.477957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.853170 (E_RNA)
where:
Base-Base interactions energy: -436.548
where: short stacking energy: -169.353
Base-Backbone interact. energy: -0.001
local terms energy: -162.304319
where:
bonds (distance) C4'-P energy: -26.227
bonds (distance) P-C4' energy: -32.292
flat angles C4'-P-C4' energy: -29.461
flat angles P-C4'-P energy: -27.462
tors. eta vs tors. theta energy: -46.862
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: 5, replica: 3
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -573.781755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.781755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.139026 (E_RNA)
where:
Base-Base interactions energy: -423.989
where: short stacking energy: -155.866
Base-Backbone interact. energy: -0.208
local terms energy: -149.941989
where:
bonds (distance) C4'-P energy: -23.664
bonds (distance) P-C4' energy: -25.510
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -21.796
tors. eta vs tors. theta energy: -48.653
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -583.701026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.701026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.256700 (E_RNA)
where:
Base-Base interactions energy: -429.780
where: short stacking energy: -163.434
Base-Backbone interact. energy: -0.603
local terms energy: -153.874394
where:
bonds (distance) C4'-P energy: -28.084
bonds (distance) P-C4' energy: -21.591
flat angles C4'-P-C4' energy: -30.900
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -50.675
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: 7, replica: 2
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -579.743208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.743208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.855195 (E_RNA)
where:
Base-Base interactions energy: -438.359
where: short stacking energy: -166.347
Base-Backbone interact. energy: -0.001
local terms energy: -141.495610
where:
bonds (distance) C4'-P energy: -24.307
bonds (distance) P-C4' energy: -15.973
flat angles C4'-P-C4' energy: -30.697
flat angles P-C4'-P energy: -20.947
tors. eta vs tors. theta energy: -49.573
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -560.549546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.549546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.868954 (E_RNA)
where:
Base-Base interactions energy: -424.958
where: short stacking energy: -158.257
Base-Backbone interact. energy: -0.004
local terms energy: -135.906926
where:
bonds (distance) C4'-P energy: -19.222
bonds (distance) P-C4' energy: -24.834
flat angles C4'-P-C4' energy: -24.668
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -47.385
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -527.938069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.938069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.387500 (E_RNA)
where:
Base-Base interactions energy: -399.679
where: short stacking energy: -147.548
Base-Backbone interact. energy: 3.392
local terms energy: -132.100574
where:
bonds (distance) C4'-P energy: -23.821
bonds (distance) P-C4' energy: -20.132
flat angles C4'-P-C4' energy: -30.190
flat angles P-C4'-P energy: -19.441
tors. eta vs tors. theta energy: -38.516
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -483.556791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.556791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.264362 (E_RNA)
where:
Base-Base interactions energy: -369.265
where: short stacking energy: -139.737
Base-Backbone interact. energy: -0.155
local terms energy: -118.844804
where:
bonds (distance) C4'-P energy: -15.190
bonds (distance) P-C4' energy: -22.707
flat angles C4'-P-C4' energy: -25.507
flat angles P-C4'-P energy: -20.646
tors. eta vs tors. theta energy: -34.796
Dist. restrs. and SS energy: 4.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -608.813451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.813451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.920659 (E_RNA)
where:
Base-Base interactions energy: -449.980
where: short stacking energy: -174.178
Base-Backbone interact. energy: -0.166
local terms energy: -158.775088
where:
bonds (distance) C4'-P energy: -29.327
bonds (distance) P-C4' energy: -26.786
flat angles C4'-P-C4' energy: -31.940
flat angles P-C4'-P energy: -18.864
tors. eta vs tors. theta energy: -51.859
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -608.119323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.119323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.317345 (E_RNA)
where:
Base-Base interactions energy: -439.918
where: short stacking energy: -166.979
Base-Backbone interact. energy: -0.001
local terms energy: -168.398985
where:
bonds (distance) C4'-P energy: -27.078
bonds (distance) P-C4' energy: -30.486
flat angles C4'-P-C4' energy: -33.761
flat angles P-C4'-P energy: -25.377
tors. eta vs tors. theta energy: -51.697
Dist. restrs. and SS energy: 0.198 (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: 288
Temperature: 1.000000
Total energy: -608.586841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.586841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.755306 (E_RNA)
where:
Base-Base interactions energy: -450.442
where: short stacking energy: -174.187
Base-Backbone interact. energy: -0.002
local terms energy: -158.311387
where:
bonds (distance) C4'-P energy: -17.317
bonds (distance) P-C4' energy: -30.952
flat angles C4'-P-C4' energy: -32.533
flat angles P-C4'-P energy: -26.382
tors. eta vs tors. theta energy: -51.127
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -590.945968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.945968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.168041 (E_RNA)
where:
Base-Base interactions energy: -433.597
where: short stacking energy: -167.354
Base-Backbone interact. energy: -0.157
local terms energy: -157.414325
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -28.181
flat angles C4'-P-C4' energy: -31.182
flat angles P-C4'-P energy: -23.712
tors. eta vs tors. theta energy: -48.925
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -586.782374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.782374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.144574 (E_RNA)
where:
Base-Base interactions energy: -434.452
where: short stacking energy: -163.711
Base-Backbone interact. energy: -0.062
local terms energy: -152.630043
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -22.898
flat angles C4'-P-C4' energy: -27.849
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -52.094
Dist. restrs. and SS energy: 0.362 (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: 3
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -575.399503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.399503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.969236 (E_RNA)
where:
Base-Base interactions energy: -421.372
where: short stacking energy: -160.732
Base-Backbone interact. energy: -0.002
local terms energy: -154.594944
where:
bonds (distance) C4'-P energy: -29.840
bonds (distance) P-C4' energy: -21.676
flat angles C4'-P-C4' energy: -31.302
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -48.072
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -581.271918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.271918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.477059 (E_RNA)
where:
Base-Base interactions energy: -428.448
where: short stacking energy: -161.562
Base-Backbone interact. energy: -0.587
local terms energy: -152.442545
where:
bonds (distance) C4'-P energy: -22.508
bonds (distance) P-C4' energy: -29.426
flat angles C4'-P-C4' energy: -32.189
flat angles P-C4'-P energy: -18.282
tors. eta vs tors. theta energy: -50.038
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -554.842072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.842072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.939803 (E_RNA)
where:
Base-Base interactions energy: -418.531
where: short stacking energy: -159.382
Base-Backbone interact. energy: -0.125
local terms energy: -136.283736
where:
bonds (distance) C4'-P energy: -20.777
bonds (distance) P-C4' energy: -25.345
flat angles C4'-P-C4' energy: -26.466
flat angles P-C4'-P energy: -18.842
tors. eta vs tors. theta energy: -44.854
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -531.866341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.866341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.039429 (E_RNA)
where:
Base-Base interactions energy: -405.714
where: short stacking energy: -155.506
Base-Backbone interact. energy: 0.028
local terms energy: -126.353393
where:
bonds (distance) C4'-P energy: -20.692
bonds (distance) P-C4' energy: -21.329
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -15.902
tors. eta vs tors. theta energy: -39.982
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -502.574729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.574729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.361751 (E_RNA)
where:
Base-Base interactions energy: -370.112
where: short stacking energy: -133.947
Base-Backbone interact. energy: -0.260
local terms energy: -132.989999
where:
bonds (distance) C4'-P energy: -19.941
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -29.289
flat angles P-C4'-P energy: -22.948
tors. eta vs tors. theta energy: -34.410
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: 1, replica: 6
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -608.173931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.173931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.415706 (E_RNA)
where:
Base-Base interactions energy: -441.212
where: short stacking energy: -163.896
Base-Backbone interact. energy: -0.624
local terms energy: -166.579560
where:
bonds (distance) C4'-P energy: -31.529
bonds (distance) P-C4' energy: -32.465
flat angles C4'-P-C4' energy: -31.078
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -51.392
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -604.305137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.305137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.404018 (E_RNA)
where:
Base-Base interactions energy: -441.485
where: short stacking energy: -167.919
Base-Backbone interact. energy: -0.289
local terms energy: -162.630434
where:
bonds (distance) C4'-P energy: -27.639
bonds (distance) P-C4' energy: -28.441
flat angles C4'-P-C4' energy: -35.461
flat angles P-C4'-P energy: -21.127
tors. eta vs tors. theta energy: -49.964
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -609.464327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.464327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.771643 (E_RNA)
where:
Base-Base interactions energy: -451.061
where: short stacking energy: -172.363
Base-Backbone interact. energy: -0.000
local terms energy: -158.710548
where:
bonds (distance) C4'-P energy: -26.851
bonds (distance) P-C4' energy: -29.475
flat angles C4'-P-C4' energy: -32.477
flat angles P-C4'-P energy: -19.521
tors. eta vs tors. theta energy: -50.387
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -592.980490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.980490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.172045 (E_RNA)
where:
Base-Base interactions energy: -433.733
where: short stacking energy: -162.257
Base-Backbone interact. energy: -0.001
local terms energy: -159.438292
where:
bonds (distance) C4'-P energy: -23.176
bonds (distance) P-C4' energy: -30.540
flat angles C4'-P-C4' energy: -31.280
flat angles P-C4'-P energy: -25.801
tors. eta vs tors. theta energy: -48.642
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -588.409605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.409605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.460156 (E_RNA)
where:
Base-Base interactions energy: -436.937
where: short stacking energy: -167.933
Base-Backbone interact. energy: -0.001
local terms energy: -151.521578
where:
bonds (distance) C4'-P energy: -24.237
bonds (distance) P-C4' energy: -30.651
flat angles C4'-P-C4' energy: -27.513
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -47.631
Dist. restrs. and SS energy: 0.051 (S_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: -584.711193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.711193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.068772 (E_RNA)
where:
Base-Base interactions energy: -431.958
where: short stacking energy: -163.192
Base-Backbone interact. energy: -0.000
local terms energy: -153.110552
where:
bonds (distance) C4'-P energy: -24.242
bonds (distance) P-C4' energy: -24.531
flat angles C4'-P-C4' energy: -30.106
flat angles P-C4'-P energy: -23.907
tors. eta vs tors. theta energy: -50.324
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -570.708800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.708800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.909208 (E_RNA)
where:
Base-Base interactions energy: -425.695
where: short stacking energy: -164.720
Base-Backbone interact. energy: -0.005
local terms energy: -145.208393
where:
bonds (distance) C4'-P energy: -21.978
bonds (distance) P-C4' energy: -23.653
flat angles C4'-P-C4' energy: -26.931
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -48.695
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -566.770028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.770028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.948229 (E_RNA)
where:
Base-Base interactions energy: -423.168
where: short stacking energy: -158.967
Base-Backbone interact. energy: -0.001
local terms energy: -143.778759
where:
bonds (distance) C4'-P energy: -20.057
bonds (distance) P-C4' energy: -20.927
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -25.973
tors. eta vs tors. theta energy: -46.879
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -510.183186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.183186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.618208 (E_RNA)
where:
Base-Base interactions energy: -381.968
where: short stacking energy: -147.867
Base-Backbone interact. energy: 7.064
local terms energy: -137.713953
where:
bonds (distance) C4'-P energy: -18.808
bonds (distance) P-C4' energy: -18.931
flat angles C4'-P-C4' energy: -32.255
flat angles P-C4'-P energy: -23.665
tors. eta vs tors. theta energy: -44.055
Dist. restrs. and SS energy: 2.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -509.911627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.911627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.615991 (E_RNA)
where:
Base-Base interactions energy: -377.653
where: short stacking energy: -145.383
Base-Backbone interact. energy: -1.566
local terms energy: -131.397632
where:
bonds (distance) C4'-P energy: -23.118
bonds (distance) P-C4' energy: -24.080
flat angles C4'-P-C4' energy: -26.733
flat angles P-C4'-P energy: -16.836
tors. eta vs tors. theta energy: -40.631
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: 8
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -608.787929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.787929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.199935 (E_RNA)
where:
Base-Base interactions energy: -449.680
where: short stacking energy: -168.955
Base-Backbone interact. energy: -0.173
local terms energy: -159.346528
where:
bonds (distance) C4'-P energy: -15.552
bonds (distance) P-C4' energy: -34.373
flat angles C4'-P-C4' energy: -33.052
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -51.146
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -604.740462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.740462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.934030 (E_RNA)
where:
Base-Base interactions energy: -448.370
where: short stacking energy: -170.688
Base-Backbone interact. energy: -0.001
local terms energy: -156.921350
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -29.813
flat angles C4'-P-C4' energy: -29.151
flat angles P-C4'-P energy: -25.192
tors. eta vs tors. theta energy: -48.122
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -597.393527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.393527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.724860 (E_RNA)
where:
Base-Base interactions energy: -439.028
where: short stacking energy: -167.784
Base-Backbone interact. energy: -0.001
local terms energy: -159.242481
where:
bonds (distance) C4'-P energy: -22.679
bonds (distance) P-C4' energy: -32.341
flat angles C4'-P-C4' energy: -30.965
flat angles P-C4'-P energy: -24.578
tors. eta vs tors. theta energy: -48.680
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -590.287552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.287552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.694366 (E_RNA)
where:
Base-Base interactions energy: -433.488
where: short stacking energy: -162.732
Base-Backbone interact. energy: -0.007
local terms energy: -157.199475
where:
bonds (distance) C4'-P energy: -25.838
bonds (distance) P-C4' energy: -30.065
flat angles C4'-P-C4' energy: -32.127
flat angles P-C4'-P energy: -19.576
tors. eta vs tors. theta energy: -49.594
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -594.206662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.206662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.515336 (E_RNA)
where:
Base-Base interactions energy: -435.312
where: short stacking energy: -166.297
Base-Backbone interact. energy: -0.001
local terms energy: -159.201916
where:
bonds (distance) C4'-P energy: -23.425
bonds (distance) P-C4' energy: -31.254
flat angles C4'-P-C4' energy: -29.526
flat angles P-C4'-P energy: -24.094
tors. eta vs tors. theta energy: -50.903
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: 6, replica: 9
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -568.503066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.503066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.940131 (E_RNA)
where:
Base-Base interactions energy: -419.812
where: short stacking energy: -161.307
Base-Backbone interact. energy: -0.001
local terms energy: -149.126827
where:
bonds (distance) C4'-P energy: -20.361
bonds (distance) P-C4' energy: -30.411
flat angles C4'-P-C4' energy: -28.045
flat angles P-C4'-P energy: -19.584
tors. eta vs tors. theta energy: -50.727
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -570.909535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.909535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.101988 (E_RNA)
where:
Base-Base interactions energy: -431.095
where: short stacking energy: -164.916
Base-Backbone interact. energy: -0.001
local terms energy: -140.005657
where:
bonds (distance) C4'-P energy: -24.869
bonds (distance) P-C4' energy: -16.842
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -15.790
tors. eta vs tors. theta energy: -51.173
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -558.848053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.848053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.123464 (E_RNA)
where:
Base-Base interactions energy: -421.709
where: short stacking energy: -156.802
Base-Backbone interact. energy: -0.000
local terms energy: -137.413955
where:
bonds (distance) C4'-P energy: -14.833
bonds (distance) P-C4' energy: -18.834
flat angles C4'-P-C4' energy: -34.459
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -45.419
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: 9, replica: 4
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -519.873761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.873761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.751215 (E_RNA)
where:
Base-Base interactions energy: -381.671
where: short stacking energy: -136.712
Base-Backbone interact. energy: -0.735
local terms energy: -140.345331
where:
bonds (distance) C4'-P energy: -19.766
bonds (distance) P-C4' energy: -28.926
flat angles C4'-P-C4' energy: -34.071
flat angles P-C4'-P energy: -16.785
tors. eta vs tors. theta energy: -40.797
Dist. restrs. and SS energy: 2.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -500.981913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.981913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.413012 (E_RNA)
where:
Base-Base interactions energy: -386.832
where: short stacking energy: -144.075
Base-Backbone interact. energy: -0.625
local terms energy: -116.897621
where:
bonds (distance) C4'-P energy: -19.439
bonds (distance) P-C4' energy: -20.027
flat angles C4'-P-C4' energy: -23.540
flat angles P-C4'-P energy: -16.401
tors. eta vs tors. theta energy: -37.490
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.942 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -610.230993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.230993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.373978 (E_RNA)
where:
Base-Base interactions energy: -440.665
where: short stacking energy: -167.121
Base-Backbone interact. energy: -0.289
local terms energy: -169.420047
where:
bonds (distance) C4'-P energy: -27.718
bonds (distance) P-C4' energy: -31.812
flat angles C4'-P-C4' energy: -32.878
flat angles P-C4'-P energy: -26.516
tors. eta vs tors. theta energy: -50.497
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -604.863060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.863060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.124755 (E_RNA)
where:
Base-Base interactions energy: -440.279
where: short stacking energy: -171.587
Base-Backbone interact. energy: -0.124
local terms energy: -164.721211
where:
bonds (distance) C4'-P energy: -28.129
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -35.481
flat angles P-C4'-P energy: -22.808
tors. eta vs tors. theta energy: -49.750
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: 3, replica: 6
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -600.744453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.744453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.860936 (E_RNA)
where:
Base-Base interactions energy: -440.484
where: short stacking energy: -169.304
Base-Backbone interact. energy: -0.280
local terms energy: -160.096992
where:
bonds (distance) C4'-P energy: -27.199
bonds (distance) P-C4' energy: -28.854
flat angles C4'-P-C4' energy: -28.549
flat angles P-C4'-P energy: -25.415
tors. eta vs tors. theta energy: -50.080
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -591.808476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.808476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.190636 (E_RNA)
where:
Base-Base interactions energy: -427.571
where: short stacking energy: -163.340
Base-Backbone interact. energy: -0.280
local terms energy: -164.339104
where:
bonds (distance) C4'-P energy: -25.328
bonds (distance) P-C4' energy: -29.053
flat angles C4'-P-C4' energy: -33.932
flat angles P-C4'-P energy: -24.478
tors. eta vs tors. theta energy: -51.548
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -600.465917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.465917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.050842 (E_RNA)
where:
Base-Base interactions energy: -441.061
where: short stacking energy: -168.453
Base-Backbone interact. energy: 1.409
local terms energy: -161.398232
where:
bonds (distance) C4'-P energy: -28.235
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -32.115
flat angles P-C4'-P energy: -22.650
tors. eta vs tors. theta energy: -51.257
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -570.900691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.900691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.225694 (E_RNA)
where:
Base-Base interactions energy: -433.867
where: short stacking energy: -163.984
Base-Backbone interact. energy: -0.015
local terms energy: -137.343631
where:
bonds (distance) C4'-P energy: -21.466
bonds (distance) P-C4' energy: -23.049
flat angles C4'-P-C4' energy: -26.921
flat angles P-C4'-P energy: -20.498
tors. eta vs tors. theta energy: -45.409
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: 7, replica: 9
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -558.793404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.793404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.596881 (E_RNA)
where:
Base-Base interactions energy: -425.103
where: short stacking energy: -160.449
Base-Backbone interact. energy: -0.000
local terms energy: -134.492971
where:
bonds (distance) C4'-P energy: -18.022
bonds (distance) P-C4' energy: -21.712
flat angles C4'-P-C4' energy: -27.988
flat angles P-C4'-P energy: -19.172
tors. eta vs tors. theta energy: -47.599
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -549.353578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.353578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.148715 (E_RNA)
where:
Base-Base interactions energy: -409.191
where: short stacking energy: -153.687
Base-Backbone interact. energy: -0.042
local terms energy: -140.916094
where:
bonds (distance) C4'-P energy: -27.129
bonds (distance) P-C4' energy: -25.735
flat angles C4'-P-C4' energy: -26.409
flat angles P-C4'-P energy: -16.762
tors. eta vs tors. theta energy: -44.880
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -492.745241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.745241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.162002 (E_RNA)
where:
Base-Base interactions energy: -375.246
where: short stacking energy: -133.765
Base-Backbone interact. energy: 1.415
local terms energy: -122.330601
where:
bonds (distance) C4'-P energy: -14.617
bonds (distance) P-C4' energy: -24.527
flat angles C4'-P-C4' energy: -26.800
flat angles P-C4'-P energy: -16.115
tors. eta vs tors. theta energy: -40.271
Dist. restrs. and SS energy: 3.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -489.946913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.946913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.318875 (E_RNA)
where:
Base-Base interactions energy: -368.294
where: short stacking energy: -131.391
Base-Backbone interact. energy: -0.673
local terms energy: -122.413803
where:
bonds (distance) C4'-P energy: -17.874
bonds (distance) P-C4' energy: -26.547
flat angles C4'-P-C4' energy: -22.488
flat angles P-C4'-P energy: -18.953
tors. eta vs tors. theta energy: -36.552
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -613.112100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.112100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.346334 (E_RNA)
where:
Base-Base interactions energy: -441.720
where: short stacking energy: -169.891
Base-Backbone interact. energy: -0.128
local terms energy: -171.498979
where:
bonds (distance) C4'-P energy: -31.922
bonds (distance) P-C4' energy: -29.153
flat angles C4'-P-C4' energy: -35.973
flat angles P-C4'-P energy: -26.169
tors. eta vs tors. theta energy: -48.282
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -613.386827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.386827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.575447 (E_RNA)
where:
Base-Base interactions energy: -448.990
where: short stacking energy: -170.204
Base-Backbone interact. energy: -0.000
local terms energy: -164.584880
where:
bonds (distance) C4'-P energy: -28.624
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -32.704
flat angles P-C4'-P energy: -25.896
tors. eta vs tors. theta energy: -49.004
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -593.570431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.570431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.076050 (E_RNA)
where:
Base-Base interactions energy: -436.126
where: short stacking energy: -165.341
Base-Backbone interact. energy: -0.084
local terms energy: -157.866445
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -28.355
flat angles C4'-P-C4' energy: -32.507
flat angles P-C4'-P energy: -22.598
tors. eta vs tors. theta energy: -48.011
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: 4, replica: 6
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -591.306325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.306325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.529907 (E_RNA)
where:
Base-Base interactions energy: -436.985
where: short stacking energy: -168.984
Base-Backbone interact. energy: -0.122
local terms energy: -154.423125
where:
bonds (distance) C4'-P energy: -25.954
bonds (distance) P-C4' energy: -19.270
flat angles C4'-P-C4' energy: -33.622
flat angles P-C4'-P energy: -25.676
tors. eta vs tors. theta energy: -49.902
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -573.308103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.308103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.598447 (E_RNA)
where:
Base-Base interactions energy: -425.375
where: short stacking energy: -166.433
Base-Backbone interact. energy: -0.001
local terms energy: -148.222910
where:
bonds (distance) C4'-P energy: -21.637
bonds (distance) P-C4' energy: -24.376
flat angles C4'-P-C4' energy: -29.387
flat angles P-C4'-P energy: -23.650
tors. eta vs tors. theta energy: -49.173
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -579.385371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.385371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.780741 (E_RNA)
where:
Base-Base interactions energy: -425.717
where: short stacking energy: -159.671
Base-Backbone interact. energy: -0.021
local terms energy: -154.042626
where:
bonds (distance) C4'-P energy: -25.853
bonds (distance) P-C4' energy: -24.793
flat angles C4'-P-C4' energy: -30.929
flat angles P-C4'-P energy: -23.580
tors. eta vs tors. theta energy: -48.887
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -568.312139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.312139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.793021 (E_RNA)
where:
Base-Base interactions energy: -426.210
where: short stacking energy: -160.922
Base-Backbone interact. energy: -0.356
local terms energy: -142.226827
where:
bonds (distance) C4'-P energy: -22.203
bonds (distance) P-C4' energy: -24.776
flat angles C4'-P-C4' energy: -26.534
flat angles P-C4'-P energy: -22.336
tors. eta vs tors. theta energy: -46.378
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -569.758691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.758691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.137336 (E_RNA)
where:
Base-Base interactions energy: -409.732
where: short stacking energy: -152.235
Base-Backbone interact. energy: -0.238
local terms energy: -160.166911
where:
bonds (distance) C4'-P energy: -31.373
bonds (distance) P-C4' energy: -26.278
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -21.074
tors. eta vs tors. theta energy: -50.396
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: 9, replica: 7
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -522.657650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.657650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.578447 (E_RNA)
where:
Base-Base interactions energy: -411.261
where: short stacking energy: -154.437
Base-Backbone interact. energy: -1.097
local terms energy: -114.102248
where:
bonds (distance) C4'-P energy: -20.451
bonds (distance) P-C4' energy: -12.268
flat angles C4'-P-C4' energy: -27.798
flat angles P-C4'-P energy: -13.953
tors. eta vs tors. theta energy: -39.631
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.882 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -499.268976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.268976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.160204 (E_RNA)
where:
Base-Base interactions energy: -369.273
where: short stacking energy: -131.757
Base-Backbone interact. energy: -0.960
local terms energy: -129.927484
where:
bonds (distance) C4'-P energy: -17.045
bonds (distance) P-C4' energy: -24.895
flat angles C4'-P-C4' energy: -26.910
flat angles P-C4'-P energy: -22.653
tors. eta vs tors. theta energy: -38.424
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: 1, replica: 10
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -619.204180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.204180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.369051 (E_RNA)
where:
Base-Base interactions energy: -446.555
where: short stacking energy: -173.265
Base-Backbone interact. energy: -0.008
local terms energy: -172.968791
where:
bonds (distance) C4'-P energy: -30.909
bonds (distance) P-C4' energy: -30.467
flat angles C4'-P-C4' energy: -32.612
flat angles P-C4'-P energy: -27.167
tors. eta vs tors. theta energy: -51.813
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -603.069970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.069970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.416555 (E_RNA)
where:
Base-Base interactions energy: -434.132
where: short stacking energy: -165.121
Base-Backbone interact. energy: -0.252
local terms energy: -169.032294
where:
bonds (distance) C4'-P energy: -26.138
bonds (distance) P-C4' energy: -29.453
flat angles C4'-P-C4' energy: -35.571
flat angles P-C4'-P energy: -27.789
tors. eta vs tors. theta energy: -50.082
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -600.784367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.784367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.242591 (E_RNA)
where:
Base-Base interactions energy: -447.639
where: short stacking energy: -171.829
Base-Backbone interact. energy: -0.528
local terms energy: -153.075759
where:
bonds (distance) C4'-P energy: -24.277
bonds (distance) P-C4' energy: -28.722
flat angles C4'-P-C4' energy: -28.932
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -50.717
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: 4, replica: 6
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -591.710779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.710779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.855385 (E_RNA)
where:
Base-Base interactions energy: -430.480
where: short stacking energy: -162.945
Base-Backbone interact. energy: -0.126
local terms energy: -161.249571
where:
bonds (distance) C4'-P energy: -27.742
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -28.319
flat angles P-C4'-P energy: -28.156
tors. eta vs tors. theta energy: -49.978
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -586.271106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.271106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.775796 (E_RNA)
where:
Base-Base interactions energy: -434.061
where: short stacking energy: -166.532
Base-Backbone interact. energy: -0.001
local terms energy: -152.713619
where:
bonds (distance) C4'-P energy: -23.771
bonds (distance) P-C4' energy: -24.034
flat angles C4'-P-C4' energy: -28.840
flat angles P-C4'-P energy: -26.505
tors. eta vs tors. theta energy: -49.564
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: 6, replica: 1
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -579.479691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.479691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.310994 (E_RNA)
where:
Base-Base interactions energy: -433.704
where: short stacking energy: -168.085
Base-Backbone interact. energy: -0.289
local terms energy: -146.318158
where:
bonds (distance) C4'-P energy: -25.375
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -26.444
flat angles P-C4'-P energy: -19.764
tors. eta vs tors. theta energy: -47.688
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -567.388251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.388251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.809647 (E_RNA)
where:
Base-Base interactions energy: -420.678
where: short stacking energy: -155.934
Base-Backbone interact. energy: -0.044
local terms energy: -147.087728
where:
bonds (distance) C4'-P energy: -26.871
bonds (distance) P-C4' energy: -21.880
flat angles C4'-P-C4' energy: -26.771
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -50.667
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: 8, replica: 9
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -574.304047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.304047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.998009 (E_RNA)
where:
Base-Base interactions energy: -427.689
where: short stacking energy: -170.159
Base-Backbone interact. energy: -0.001
local terms energy: -147.308716
where:
bonds (distance) C4'-P energy: -23.966
bonds (distance) P-C4' energy: -24.186
flat angles C4'-P-C4' energy: -28.462
flat angles P-C4'-P energy: -21.755
tors. eta vs tors. theta energy: -48.940
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: 9, replica: 7
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -511.690283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.690283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.730384 (E_RNA)
where:
Base-Base interactions energy: -378.845
where: short stacking energy: -144.263
Base-Backbone interact. energy: -0.007
local terms energy: -138.604465
where:
bonds (distance) C4'-P energy: -30.459
bonds (distance) P-C4' energy: -20.763
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -18.626
tors. eta vs tors. theta energy: -38.352
Dist. restrs. and SS energy: 5.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -495.569351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.569351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.858906 (E_RNA)
where:
Base-Base interactions energy: -370.693
where: short stacking energy: -136.940
Base-Backbone interact. energy: 0.785
local terms energy: -133.951499
where:
bonds (distance) C4'-P energy: -23.982
bonds (distance) P-C4' energy: -22.567
flat angles C4'-P-C4' energy: -28.690
flat angles P-C4'-P energy: -20.661
tors. eta vs tors. theta energy: -38.051
Dist. restrs. and SS energy: 8.290 (S_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: 294
Temperature: 0.900000
Total energy: -618.012360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.012360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.437070 (E_RNA)
where:
Base-Base interactions energy: -443.148
where: short stacking energy: -168.647
Base-Backbone interact. energy: -0.043
local terms energy: -175.245442
where:
bonds (distance) C4'-P energy: -33.310
bonds (distance) P-C4' energy: -29.171
flat angles C4'-P-C4' energy: -35.477
flat angles P-C4'-P energy: -26.006
tors. eta vs tors. theta energy: -51.282
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: 2
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -608.694009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.694009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.777693 (E_RNA)
where:
Base-Base interactions energy: -449.155
where: short stacking energy: -171.798
Base-Backbone interact. energy: -0.001
local terms energy: -159.622132
where:
bonds (distance) C4'-P energy: -25.944
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -34.260
flat angles P-C4'-P energy: -25.221
tors. eta vs tors. theta energy: -48.104
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -601.899335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.899335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.046921 (E_RNA)
where:
Base-Base interactions energy: -446.484
where: short stacking energy: -167.862
Base-Backbone interact. energy: -0.047
local terms energy: -155.516099
where:
bonds (distance) C4'-P energy: -21.724
bonds (distance) P-C4' energy: -25.442
flat angles C4'-P-C4' energy: -34.852
flat angles P-C4'-P energy: -24.493
tors. eta vs tors. theta energy: -49.005
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -598.689260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.689260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.869834 (E_RNA)
where:
Base-Base interactions energy: -440.836
where: short stacking energy: -172.451
Base-Backbone interact. energy: -0.671
local terms energy: -157.362129
where:
bonds (distance) C4'-P energy: -22.153
bonds (distance) P-C4' energy: -27.227
flat angles C4'-P-C4' energy: -32.217
flat angles P-C4'-P energy: -25.411
tors. eta vs tors. theta energy: -50.355
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -586.390337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.390337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.757710 (E_RNA)
where:
Base-Base interactions energy: -428.512
where: short stacking energy: -163.050
Base-Backbone interact. energy: -0.000
local terms energy: -158.245485
where:
bonds (distance) C4'-P energy: -26.369
bonds (distance) P-C4' energy: -25.151
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -24.259
tors. eta vs tors. theta energy: -50.942
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -586.893121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.893121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.968447 (E_RNA)
where:
Base-Base interactions energy: -429.545
where: short stacking energy: -161.519
Base-Backbone interact. energy: -0.010
local terms energy: -157.413354
where:
bonds (distance) C4'-P energy: -23.097
bonds (distance) P-C4' energy: -29.875
flat angles C4'-P-C4' energy: -34.282
flat angles P-C4'-P energy: -17.731
tors. eta vs tors. theta energy: -52.428
Dist. restrs. and SS energy: 0.075 (S_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: 294
Temperature: 1.200000
Total energy: -584.947463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.947463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.371498 (E_RNA)
where:
Base-Base interactions energy: -427.950
where: short stacking energy: -161.460
Base-Backbone interact. energy: -0.005
local terms energy: -157.416625
where:
bonds (distance) C4'-P energy: -23.991
bonds (distance) P-C4' energy: -27.311
flat angles C4'-P-C4' energy: -32.568
flat angles P-C4'-P energy: -23.322
tors. eta vs tors. theta energy: -50.224
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: 8, replica: 5
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -560.674977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.674977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.186203 (E_RNA)
where:
Base-Base interactions energy: -410.480
where: short stacking energy: -149.217
Base-Backbone interact. energy: -0.454
local terms energy: -150.252498
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -28.564
flat angles C4'-P-C4' energy: -25.614
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -48.877
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: 9, replica: 4
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -521.019414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.019414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.883006 (E_RNA)
where:
Base-Base interactions energy: -387.298
where: short stacking energy: -144.061
Base-Backbone interact. energy: -1.586
local terms energy: -132.998740
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -22.678
flat angles C4'-P-C4' energy: -26.868
flat angles P-C4'-P energy: -17.816
tors. eta vs tors. theta energy: -38.846
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -496.518406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.518406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.976052 (E_RNA)
where:
Base-Base interactions energy: -371.631
where: short stacking energy: -146.220
Base-Backbone interact. energy: 0.742
local terms energy: -129.602588
where:
bonds (distance) C4'-P energy: -21.183
bonds (distance) P-C4' energy: -19.444
flat angles C4'-P-C4' energy: -32.860
flat angles P-C4'-P energy: -18.751
tors. eta vs tors. theta energy: -37.364
Dist. restrs. and SS energy: 2.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -615.036707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.036707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.222304 (E_RNA)
where:
Base-Base interactions energy: -449.032
where: short stacking energy: -173.053
Base-Backbone interact. energy: -0.010
local terms energy: -166.180416
where:
bonds (distance) C4'-P energy: -30.868
bonds (distance) P-C4' energy: -24.616
flat angles C4'-P-C4' energy: -33.170
flat angles P-C4'-P energy: -26.159
tors. eta vs tors. theta energy: -51.367
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -610.065814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.065814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.141922 (E_RNA)
where:
Base-Base interactions energy: -444.522
where: short stacking energy: -171.416
Base-Backbone interact. energy: 0.376
local terms energy: -165.996034
where:
bonds (distance) C4'-P energy: -25.268
bonds (distance) P-C4' energy: -31.422
flat angles C4'-P-C4' energy: -35.692
flat angles P-C4'-P energy: -20.822
tors. eta vs tors. theta energy: -52.792
Dist. restrs. and SS energy: 0.076 (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: 6
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -597.100933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.100933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.260248 (E_RNA)
where:
Base-Base interactions energy: -438.413
where: short stacking energy: -169.846
Base-Backbone interact. energy: -0.610
local terms energy: -158.237473
where:
bonds (distance) C4'-P energy: -21.131
bonds (distance) P-C4' energy: -27.149
flat angles C4'-P-C4' energy: -34.749
flat angles P-C4'-P energy: -24.197
tors. eta vs tors. theta energy: -51.013
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -593.076574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.076574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.352886 (E_RNA)
where:
Base-Base interactions energy: -427.207
where: short stacking energy: -159.805
Base-Backbone interact. energy: -0.002
local terms energy: -166.144227
where:
bonds (distance) C4'-P energy: -32.957
bonds (distance) P-C4' energy: -25.325
flat angles C4'-P-C4' energy: -32.977
flat angles P-C4'-P energy: -27.565
tors. eta vs tors. theta energy: -47.321
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -580.579398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.579398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.901264 (E_RNA)
where:
Base-Base interactions energy: -427.600
where: short stacking energy: -157.466
Base-Backbone interact. energy: -0.001
local terms energy: -153.300469
where:
bonds (distance) C4'-P energy: -30.147
bonds (distance) P-C4' energy: -23.498
flat angles C4'-P-C4' energy: -29.834
flat angles P-C4'-P energy: -22.661
tors. eta vs tors. theta energy: -47.160
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -575.280108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.280108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.387158 (E_RNA)
where:
Base-Base interactions energy: -417.408
where: short stacking energy: -154.208
Base-Backbone interact. energy: -0.239
local terms energy: -157.740497
where:
bonds (distance) C4'-P energy: -21.275
bonds (distance) P-C4' energy: -28.707
flat angles C4'-P-C4' energy: -31.826
flat angles P-C4'-P energy: -27.339
tors. eta vs tors. theta energy: -48.593
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -577.131195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.131195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.524787 (E_RNA)
where:
Base-Base interactions energy: -430.032
where: short stacking energy: -162.765
Base-Backbone interact. energy: -0.019
local terms energy: -147.473653
where:
bonds (distance) C4'-P energy: -21.766
bonds (distance) P-C4' energy: -16.652
flat angles C4'-P-C4' energy: -31.519
flat angles P-C4'-P energy: -25.629
tors. eta vs tors. theta energy: -51.907
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -537.593569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.593569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.670265 (E_RNA)
where:
Base-Base interactions energy: -402.136
where: short stacking energy: -146.733
Base-Backbone interact. energy: 0.096
local terms energy: -136.629774
where:
bonds (distance) C4'-P energy: -11.187
bonds (distance) P-C4' energy: -27.344
flat angles C4'-P-C4' energy: -34.904
flat angles P-C4'-P energy: -22.106
tors. eta vs tors. theta energy: -41.088
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: 9, replica: 5
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -572.410866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.410866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.637661 (E_RNA)
where:
Base-Base interactions energy: -425.071
where: short stacking energy: -158.470
Base-Backbone interact. energy: -0.002
local terms energy: -147.564881
where:
bonds (distance) C4'-P energy: -29.721
bonds (distance) P-C4' energy: -14.322
flat angles C4'-P-C4' energy: -32.540
flat angles P-C4'-P energy: -22.404
tors. eta vs tors. theta energy: -48.578
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -515.804381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.804381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.614164 (E_RNA)
where:
Base-Base interactions energy: -400.003
where: short stacking energy: -143.172
Base-Backbone interact. energy: 3.699
local terms energy: -120.752999
where:
bonds (distance) C4'-P energy: -18.035
bonds (distance) P-C4' energy: -23.862
flat angles C4'-P-C4' energy: -27.394
flat angles P-C4'-P energy: -13.005
tors. eta vs tors. theta energy: -38.457
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -613.074373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.074373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.212760 (E_RNA)
where:
Base-Base interactions energy: -449.204
where: short stacking energy: -172.884
Base-Backbone interact. energy: -0.005
local terms energy: -164.003592
where:
bonds (distance) C4'-P energy: -23.414
bonds (distance) P-C4' energy: -31.621
flat angles C4'-P-C4' energy: -34.061
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -50.719
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -604.997607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.997607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.161723 (E_RNA)
where:
Base-Base interactions energy: -450.552
where: short stacking energy: -171.243
Base-Backbone interact. energy: -0.212
local terms energy: -154.397397
where:
bonds (distance) C4'-P energy: -21.326
bonds (distance) P-C4' energy: -22.904
flat angles C4'-P-C4' energy: -34.493
flat angles P-C4'-P energy: -23.483
tors. eta vs tors. theta energy: -52.192
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -599.235161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.235161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.396232 (E_RNA)
where:
Base-Base interactions energy: -439.502
where: short stacking energy: -164.080
Base-Backbone interact. energy: -0.000
local terms energy: -159.894311
where:
bonds (distance) C4'-P energy: -25.413
bonds (distance) P-C4' energy: -30.375
flat angles C4'-P-C4' energy: -30.618
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -51.218
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -598.617303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.617303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.957703 (E_RNA)
where:
Base-Base interactions energy: -439.525
where: short stacking energy: -164.483
Base-Backbone interact. energy: -0.000
local terms energy: -159.432533
where:
bonds (distance) C4'-P energy: -28.520
bonds (distance) P-C4' energy: -24.579
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -25.006
tors. eta vs tors. theta energy: -49.392
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -583.549817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.549817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.048597 (E_RNA)
where:
Base-Base interactions energy: -431.521
where: short stacking energy: -159.112
Base-Backbone interact. energy: -0.008
local terms energy: -152.519993
where:
bonds (distance) C4'-P energy: -22.100
bonds (distance) P-C4' energy: -25.002
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -26.434
tors. eta vs tors. theta energy: -48.090
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: 6, replica: 1
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -581.338719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.338719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.751091 (E_RNA)
where:
Base-Base interactions energy: -435.204
where: short stacking energy: -166.931
Base-Backbone interact. energy: -0.305
local terms energy: -146.241601
where:
bonds (distance) C4'-P energy: -21.442
bonds (distance) P-C4' energy: -27.469
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -48.536
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -540.371227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.371227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.181607 (E_RNA)
where:
Base-Base interactions energy: -389.347
where: short stacking energy: -140.202
Base-Backbone interact. energy: -1.399
local terms energy: -151.436174
where:
bonds (distance) C4'-P energy: -30.155
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -23.929
tors. eta vs tors. theta energy: -39.796
Dist. restrs. and SS energy: 1.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -551.837578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.837578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.779409 (E_RNA)
where:
Base-Base interactions energy: -412.522
where: short stacking energy: -160.064
Base-Backbone interact. energy: -0.043
local terms energy: -140.214283
where:
bonds (distance) C4'-P energy: -24.138
bonds (distance) P-C4' energy: -26.543
flat angles C4'-P-C4' energy: -26.594
flat angles P-C4'-P energy: -16.642
tors. eta vs tors. theta energy: -46.298
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: 9, replica: 5
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -560.471168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.471168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.746725 (E_RNA)
where:
Base-Base interactions energy: -412.246
where: short stacking energy: -153.573
Base-Backbone interact. energy: -0.125
local terms energy: -148.376339
where:
bonds (distance) C4'-P energy: -21.934
bonds (distance) P-C4' energy: -24.857
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -22.147
tors. eta vs tors. theta energy: -50.053
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: 10, replica: 7
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -521.210290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.210290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.711659 (E_RNA)
where:
Base-Base interactions energy: -384.738
where: short stacking energy: -142.758
Base-Backbone interact. energy: 1.131
local terms energy: -142.765773
where:
bonds (distance) C4'-P energy: -24.781
bonds (distance) P-C4' energy: -29.899
flat angles C4'-P-C4' energy: -26.004
flat angles P-C4'-P energy: -23.917
tors. eta vs tors. theta energy: -38.165
Dist. restrs. and SS energy: 4.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -619.837218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.837218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.880855 (E_RNA)
where:
Base-Base interactions energy: -450.262
where: short stacking energy: -171.522
Base-Backbone interact. energy: -0.007
local terms energy: -169.612032
where:
bonds (distance) C4'-P energy: -29.039
bonds (distance) P-C4' energy: -29.250
flat angles C4'-P-C4' energy: -34.434
flat angles P-C4'-P energy: -26.045
tors. eta vs tors. theta energy: -50.844
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -610.686744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.686744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.048353 (E_RNA)
where:
Base-Base interactions energy: -446.596
where: short stacking energy: -174.100
Base-Backbone interact. energy: -0.003
local terms energy: -164.449427
where:
bonds (distance) C4'-P energy: -29.592
bonds (distance) P-C4' energy: -25.458
flat angles C4'-P-C4' energy: -31.275
flat angles P-C4'-P energy: -27.466
tors. eta vs tors. theta energy: -50.658
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -597.629820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.629820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.071370 (E_RNA)
where:
Base-Base interactions energy: -444.009
where: short stacking energy: -167.927
Base-Backbone interact. energy: -0.000
local terms energy: -154.061938
where:
bonds (distance) C4'-P energy: -26.752
bonds (distance) P-C4' energy: -23.760
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -22.133
tors. eta vs tors. theta energy: -50.172
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -597.060974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.060974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.209038 (E_RNA)
where:
Base-Base interactions energy: -439.009
where: short stacking energy: -168.777
Base-Backbone interact. energy: -0.041
local terms energy: -158.158606
where:
bonds (distance) C4'-P energy: -25.391
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -28.984
flat angles P-C4'-P energy: -25.796
tors. eta vs tors. theta energy: -50.179
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -582.349178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.349178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.448797 (E_RNA)
where:
Base-Base interactions energy: -431.136
where: short stacking energy: -154.831
Base-Backbone interact. energy: -0.168
local terms energy: -151.145606
where:
bonds (distance) C4'-P energy: -26.004
bonds (distance) P-C4' energy: -29.707
flat angles C4'-P-C4' energy: -25.113
flat angles P-C4'-P energy: -23.849
tors. eta vs tors. theta energy: -46.472
Dist. restrs. and SS energy: 0.100 (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: 1
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -572.468465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.468465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.749112 (E_RNA)
where:
Base-Base interactions energy: -421.278
where: short stacking energy: -161.399
Base-Backbone interact. energy: -0.004
local terms energy: -151.466975
where:
bonds (distance) C4'-P energy: -27.076
bonds (distance) P-C4' energy: -24.037
flat angles C4'-P-C4' energy: -28.541
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -49.049
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -538.652529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.652529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.400050 (E_RNA)
where:
Base-Base interactions energy: -400.303
where: short stacking energy: -145.762
Base-Backbone interact. energy: -0.247
local terms energy: -139.849836
where:
bonds (distance) C4'-P energy: -18.362
bonds (distance) P-C4' energy: -27.350
flat angles C4'-P-C4' energy: -34.256
flat angles P-C4'-P energy: -22.415
tors. eta vs tors. theta energy: -37.467
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -553.460532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.460532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.770122 (E_RNA)
where:
Base-Base interactions energy: -417.605
where: short stacking energy: -159.281
Base-Backbone interact. energy: -0.159
local terms energy: -136.006188
where:
bonds (distance) C4'-P energy: -22.634
bonds (distance) P-C4' energy: -20.348
flat angles C4'-P-C4' energy: -27.166
flat angles P-C4'-P energy: -18.734
tors. eta vs tors. theta energy: -47.124
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: 9, replica: 3
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -551.337844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.337844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.871102 (E_RNA)
where:
Base-Base interactions energy: -419.135
where: short stacking energy: -153.173
Base-Backbone interact. energy: -0.006
local terms energy: -132.729916
where:
bonds (distance) C4'-P energy: -16.626
bonds (distance) P-C4' energy: -17.977
flat angles C4'-P-C4' energy: -28.356
flat angles P-C4'-P energy: -19.027
tors. eta vs tors. theta energy: -50.744
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -498.870227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.870227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.892648 (E_RNA)
where:
Base-Base interactions energy: -377.357
where: short stacking energy: -143.119
Base-Backbone interact. energy: 0.032
local terms energy: -125.222288
where:
bonds (distance) C4'-P energy: -20.087
bonds (distance) P-C4' energy: -21.012
flat angles C4'-P-C4' energy: -27.775
flat angles P-C4'-P energy: -20.943
tors. eta vs tors. theta energy: -35.406
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -604.865764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.865764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.212566 (E_RNA)
where:
Base-Base interactions energy: -438.635
where: short stacking energy: -171.232
Base-Backbone interact. energy: -0.001
local terms energy: -166.576382
where:
bonds (distance) C4'-P energy: -27.800
bonds (distance) P-C4' energy: -28.872
flat angles C4'-P-C4' energy: -31.459
flat angles P-C4'-P energy: -28.171
tors. eta vs tors. theta energy: -50.275
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -603.962975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.962975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.392518 (E_RNA)
where:
Base-Base interactions energy: -443.796
where: short stacking energy: -167.412
Base-Backbone interact. energy: -0.043
local terms energy: -160.553601
where:
bonds (distance) C4'-P energy: -26.430
bonds (distance) P-C4' energy: -30.837
flat angles C4'-P-C4' energy: -29.727
flat angles P-C4'-P energy: -22.585
tors. eta vs tors. theta energy: -50.974
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -601.013015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.013015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.422883 (E_RNA)
where:
Base-Base interactions energy: -436.042
where: short stacking energy: -169.734
Base-Backbone interact. energy: -0.127
local terms energy: -165.254325
where:
bonds (distance) C4'-P energy: -24.638
bonds (distance) P-C4' energy: -34.220
flat angles C4'-P-C4' energy: -35.048
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -50.422
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -597.563315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.563315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.680263 (E_RNA)
where:
Base-Base interactions energy: -440.549
where: short stacking energy: -161.479
Base-Backbone interact. energy: -0.000
local terms energy: -157.130538
where:
bonds (distance) C4'-P energy: -27.365
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -24.974
flat angles P-C4'-P energy: -27.308
tors. eta vs tors. theta energy: -49.159
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -592.018472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.018472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.213741 (E_RNA)
where:
Base-Base interactions energy: -435.958
where: short stacking energy: -161.701
Base-Backbone interact. energy: -0.001
local terms energy: -156.254589
where:
bonds (distance) C4'-P energy: -24.127
bonds (distance) P-C4' energy: -28.385
flat angles C4'-P-C4' energy: -30.485
flat angles P-C4'-P energy: -24.491
tors. eta vs tors. theta energy: -48.767
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -576.321239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.321239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.749746 (E_RNA)
where:
Base-Base interactions energy: -429.465
where: short stacking energy: -165.519
Base-Backbone interact. energy: -0.025
local terms energy: -147.259186
where:
bonds (distance) C4'-P energy: -25.360
bonds (distance) P-C4' energy: -25.090
flat angles C4'-P-C4' energy: -27.925
flat angles P-C4'-P energy: -21.303
tors. eta vs tors. theta energy: -47.582
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -568.145355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.145355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.457547 (E_RNA)
where:
Base-Base interactions energy: -420.699
where: short stacking energy: -155.692
Base-Backbone interact. energy: -0.576
local terms energy: -147.182028
where:
bonds (distance) C4'-P energy: -21.782
bonds (distance) P-C4' energy: -21.782
flat angles C4'-P-C4' energy: -29.047
flat angles P-C4'-P energy: -26.400
tors. eta vs tors. theta energy: -48.171
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -514.285446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.285446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.912859 (E_RNA)
where:
Base-Base interactions energy: -396.106
where: short stacking energy: -144.019
Base-Backbone interact. energy: -1.188
local terms energy: -117.618516
where:
bonds (distance) C4'-P energy: -15.562
bonds (distance) P-C4' energy: -15.530
flat angles C4'-P-C4' energy: -27.618
flat angles P-C4'-P energy: -18.953
tors. eta vs tors. theta energy: -39.955
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: 9, replica: 7
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -524.073051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.073051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.716963 (E_RNA)
where:
Base-Base interactions energy: -398.025
where: short stacking energy: -142.971
Base-Backbone interact. energy: -1.229
local terms energy: -128.152681
where:
bonds (distance) C4'-P energy: -22.520
bonds (distance) P-C4' energy: -21.492
flat angles C4'-P-C4' energy: -26.336
flat angles P-C4'-P energy: -19.312
tors. eta vs tors. theta energy: -38.493
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.689 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -557.267225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.267225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.736198 (E_RNA)
where:
Base-Base interactions energy: -408.053
where: short stacking energy: -158.287
Base-Backbone interact. energy: -0.011
local terms energy: -149.671901
where:
bonds (distance) C4'-P energy: -20.844
bonds (distance) P-C4' energy: -28.161
flat angles C4'-P-C4' energy: -30.527
flat angles P-C4'-P energy: -23.018
tors. eta vs tors. theta energy: -47.121
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: 1, replica: 8
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -613.184303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.184303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.486490 (E_RNA)
where:
Base-Base interactions energy: -448.541
where: short stacking energy: -169.918
Base-Backbone interact. energy: -0.245
local terms energy: -164.700930
where:
bonds (distance) C4'-P energy: -26.905
bonds (distance) P-C4' energy: -30.585
flat angles C4'-P-C4' energy: -32.632
flat angles P-C4'-P energy: -24.027
tors. eta vs tors. theta energy: -50.552
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -595.987560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.987560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.547339 (E_RNA)
where:
Base-Base interactions energy: -428.773
where: short stacking energy: -159.933
Base-Backbone interact. energy: -0.576
local terms energy: -167.198455
where:
bonds (distance) C4'-P energy: -31.265
bonds (distance) P-C4' energy: -29.676
flat angles C4'-P-C4' energy: -35.170
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -49.301
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: 299
Temperature: 1.000000
Total energy: -603.286959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.286959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.638148 (E_RNA)
where:
Base-Base interactions energy: -448.378
where: short stacking energy: -174.741
Base-Backbone interact. energy: -0.001
local terms energy: -155.258728
where:
bonds (distance) C4'-P energy: -26.781
bonds (distance) P-C4' energy: -22.299
flat angles C4'-P-C4' energy: -30.715
flat angles P-C4'-P energy: -26.258
tors. eta vs tors. theta energy: -49.205
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -584.191429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.191429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.778454 (E_RNA)
where:
Base-Base interactions energy: -434.391
where: short stacking energy: -171.321
Base-Backbone interact. energy: -0.239
local terms energy: -151.148560
where:
bonds (distance) C4'-P energy: -33.561
bonds (distance) P-C4' energy: -18.967
flat angles C4'-P-C4' energy: -33.463
flat angles P-C4'-P energy: -18.408
tors. eta vs tors. theta energy: -46.750
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: 5, replica: 6
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -588.668822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.668822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.203709 (E_RNA)
where:
Base-Base interactions energy: -430.492
where: short stacking energy: -171.482
Base-Backbone interact. energy: -0.239
local terms energy: -158.472247
where:
bonds (distance) C4'-P energy: -26.125
bonds (distance) P-C4' energy: -28.235
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -23.220
tors. eta vs tors. theta energy: -49.168
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -583.665971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.665971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.914205 (E_RNA)
where:
Base-Base interactions energy: -436.958
where: short stacking energy: -166.621
Base-Backbone interact. energy: -0.001
local terms energy: -146.955050
where:
bonds (distance) C4'-P energy: -21.266
bonds (distance) P-C4' energy: -19.874
flat angles C4'-P-C4' energy: -36.261
flat angles P-C4'-P energy: -19.026
tors. eta vs tors. theta energy: -50.527
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -569.625906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.625906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.211902 (E_RNA)
where:
Base-Base interactions energy: -419.990
where: short stacking energy: -163.061
Base-Backbone interact. energy: -0.000
local terms energy: -150.221606
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -18.377
flat angles C4'-P-C4' energy: -30.777
flat angles P-C4'-P energy: -24.249
tors. eta vs tors. theta energy: -48.455
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: 8, replica: 4
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -525.128961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.128961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.681823 (E_RNA)
where:
Base-Base interactions energy: -385.115
where: short stacking energy: -143.971
Base-Backbone interact. energy: -0.420
local terms energy: -141.146931
where:
bonds (distance) C4'-P energy: -24.149
bonds (distance) P-C4' energy: -25.772
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -39.356
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: 7
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -521.490722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.490722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.785687 (E_RNA)
where:
Base-Base interactions energy: -398.398
where: short stacking energy: -142.297
Base-Backbone interact. energy: -0.530
local terms energy: -123.849076
where:
bonds (distance) C4'-P energy: -17.948
bonds (distance) P-C4' energy: -23.737
flat angles C4'-P-C4' energy: -27.636
flat angles P-C4'-P energy: -17.495
tors. eta vs tors. theta energy: -37.034
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -549.616928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.616928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.200249 (E_RNA)
where:
Base-Base interactions energy: -411.535
where: short stacking energy: -159.683
Base-Backbone interact. energy: -0.014
local terms energy: -138.651353
where:
bonds (distance) C4'-P energy: -17.972
bonds (distance) P-C4' energy: -24.185
flat angles C4'-P-C4' energy: -27.822
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -46.856
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: 1, replica: 8
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -611.463819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.463819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.717987 (E_RNA)
where:
Base-Base interactions energy: -442.177
where: short stacking energy: -172.150
Base-Backbone interact. energy: -0.002
local terms energy: -169.539014
where:
bonds (distance) C4'-P energy: -28.485
bonds (distance) P-C4' energy: -32.289
flat angles C4'-P-C4' energy: -34.468
flat angles P-C4'-P energy: -24.382
tors. eta vs tors. theta energy: -49.915
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -607.657943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.657943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.694536 (E_RNA)
where:
Base-Base interactions energy: -447.413
where: short stacking energy: -168.612
Base-Backbone interact. energy: -0.001
local terms energy: -160.363282
where:
bonds (distance) C4'-P energy: -27.140
bonds (distance) P-C4' energy: -28.369
flat angles C4'-P-C4' energy: -33.483
flat angles P-C4'-P energy: -21.259
tors. eta vs tors. theta energy: -50.111
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -600.886912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.886912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.037505 (E_RNA)
where:
Base-Base interactions energy: -454.904
where: short stacking energy: -173.889
Base-Backbone interact. energy: -0.001
local terms energy: -148.601500
where:
bonds (distance) C4'-P energy: -21.254
bonds (distance) P-C4' energy: -20.418
flat angles C4'-P-C4' energy: -31.326
flat angles P-C4'-P energy: -26.301
tors. eta vs tors. theta energy: -49.302
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -588.371353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.371353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.721768 (E_RNA)
where:
Base-Base interactions energy: -435.380
where: short stacking energy: -164.023
Base-Backbone interact. energy: -0.280
local terms energy: -153.062121
where:
bonds (distance) C4'-P energy: -20.442
bonds (distance) P-C4' energy: -32.995
flat angles C4'-P-C4' energy: -32.042
flat angles P-C4'-P energy: -19.658
tors. eta vs tors. theta energy: -47.925
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: 5, replica: 6
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -582.716111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.716111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.135129 (E_RNA)
where:
Base-Base interactions energy: -432.272
where: short stacking energy: -166.201
Base-Backbone interact. energy: -0.175
local terms energy: -150.688046
where:
bonds (distance) C4'-P energy: -24.563
bonds (distance) P-C4' energy: -25.950
flat angles C4'-P-C4' energy: -31.750
flat angles P-C4'-P energy: -20.142
tors. eta vs tors. theta energy: -48.283
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -572.442703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.442703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.643061 (E_RNA)
where:
Base-Base interactions energy: -427.109
where: short stacking energy: -161.441
Base-Backbone interact. energy: -0.001
local terms energy: -145.532476
where:
bonds (distance) C4'-P energy: -26.148
bonds (distance) P-C4' energy: -19.547
flat angles C4'-P-C4' energy: -28.255
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -50.085
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -572.529919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.529919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.101673 (E_RNA)
where:
Base-Base interactions energy: -426.561
where: short stacking energy: -165.058
Base-Backbone interact. energy: -0.365
local terms energy: -146.175921
where:
bonds (distance) C4'-P energy: -21.884
bonds (distance) P-C4' energy: -25.434
flat angles C4'-P-C4' energy: -31.936
flat angles P-C4'-P energy: -18.272
tors. eta vs tors. theta energy: -48.650
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: 8, replica: 4
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -512.508657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.508657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.581822 (E_RNA)
where:
Base-Base interactions energy: -388.765
where: short stacking energy: -139.637
Base-Backbone interact. energy: -1.585
local terms energy: -125.231800
where:
bonds (distance) C4'-P energy: -21.056
bonds (distance) P-C4' energy: -18.051
flat angles C4'-P-C4' energy: -30.548
flat angles P-C4'-P energy: -19.942
tors. eta vs tors. theta energy: -35.636
Dist. restrs. and SS energy: 3.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -555.253523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.253523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.586964 (E_RNA)
where:
Base-Base interactions energy: -409.534
where: short stacking energy: -149.399
Base-Backbone interact. energy: -0.001
local terms energy: -146.052108
where:
bonds (distance) C4'-P energy: -24.981
bonds (distance) P-C4' energy: -18.126
flat angles C4'-P-C4' energy: -35.368
flat angles P-C4'-P energy: -19.412
tors. eta vs tors. theta energy: -48.165
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -509.163187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.163187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.743612 (E_RNA)
where:
Base-Base interactions energy: -382.711
where: short stacking energy: -144.178
Base-Backbone interact. energy: -0.972
local terms energy: -128.260415
where:
bonds (distance) C4'-P energy: -14.642
bonds (distance) P-C4' energy: -25.907
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -19.884
tors. eta vs tors. theta energy: -38.067
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -616.717250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.717250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.966615 (E_RNA)
where:
Base-Base interactions energy: -452.666
where: short stacking energy: -169.847
Base-Backbone interact. energy: -0.048
local terms energy: -164.252323
where:
bonds (distance) C4'-P energy: -26.858
bonds (distance) P-C4' energy: -30.380
flat angles C4'-P-C4' energy: -32.394
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -50.255
Dist. restrs. and SS energy: 0.249 (S_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: 301
Temperature: 0.950000
Total energy: -612.595575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.595575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.940564 (E_RNA)
where:
Base-Base interactions energy: -450.758
where: short stacking energy: -175.495
Base-Backbone interact. energy: -0.041
local terms energy: -162.141336
where:
bonds (distance) C4'-P energy: -20.756
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -32.670
flat angles P-C4'-P energy: -28.668
tors. eta vs tors. theta energy: -50.967
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -602.748294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.748294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.980947 (E_RNA)
where:
Base-Base interactions energy: -440.749
where: short stacking energy: -168.556
Base-Backbone interact. energy: -0.624
local terms energy: -162.560764
where:
bonds (distance) C4'-P energy: -24.769
bonds (distance) P-C4' energy: -30.211
flat angles C4'-P-C4' energy: -32.347
flat angles P-C4'-P energy: -24.426
tors. eta vs tors. theta energy: -50.808
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -598.123870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.123870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.361862 (E_RNA)
where:
Base-Base interactions energy: -428.117
where: short stacking energy: -165.197
Base-Backbone interact. energy: -0.002
local terms energy: -170.242931
where:
bonds (distance) C4'-P energy: -29.691
bonds (distance) P-C4' energy: -31.307
flat angles C4'-P-C4' energy: -31.911
flat angles P-C4'-P energy: -27.440
tors. eta vs tors. theta energy: -49.893
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -584.601371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.601371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.787370 (E_RNA)
where:
Base-Base interactions energy: -427.034
where: short stacking energy: -160.487
Base-Backbone interact. energy: -0.280
local terms energy: -157.473068
where:
bonds (distance) C4'-P energy: -25.989
bonds (distance) P-C4' energy: -30.308
flat angles C4'-P-C4' energy: -27.472
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -49.478
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -570.670453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.670453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.878809 (E_RNA)
where:
Base-Base interactions energy: -425.920
where: short stacking energy: -160.186
Base-Backbone interact. energy: -0.122
local terms energy: -144.836795
where:
bonds (distance) C4'-P energy: -21.959
bonds (distance) P-C4' energy: -28.955
flat angles C4'-P-C4' energy: -29.334
flat angles P-C4'-P energy: -16.149
tors. eta vs tors. theta energy: -48.440
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -564.899805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.899805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.313359 (E_RNA)
where:
Base-Base interactions energy: -421.355
where: short stacking energy: -159.807
Base-Backbone interact. energy: -0.001
local terms energy: -143.957278
where:
bonds (distance) C4'-P energy: -20.663
bonds (distance) P-C4' energy: -18.839
flat angles C4'-P-C4' energy: -29.119
flat angles P-C4'-P energy: -26.656
tors. eta vs tors. theta energy: -48.680
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: 8, replica: 3
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -560.489471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.489471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.657076 (E_RNA)
where:
Base-Base interactions energy: -419.272
where: short stacking energy: -160.016
Base-Backbone interact. energy: -0.587
local terms energy: -140.878299
where:
bonds (distance) C4'-P energy: -18.144
bonds (distance) P-C4' energy: -23.019
flat angles C4'-P-C4' energy: -24.549
flat angles P-C4'-P energy: -27.025
tors. eta vs tors. theta energy: -48.142
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -519.670530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.670530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.985832 (E_RNA)
where:
Base-Base interactions energy: -380.549
where: short stacking energy: -139.545
Base-Backbone interact. energy: -0.490
local terms energy: -139.946125
where:
bonds (distance) C4'-P energy: -23.453
bonds (distance) P-C4' energy: -23.079
flat angles C4'-P-C4' energy: -32.291
flat angles P-C4'-P energy: -21.626
tors. eta vs tors. theta energy: -39.498
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -502.361736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.361736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.208661 (E_RNA)
where:
Base-Base interactions energy: -369.440
where: short stacking energy: -137.811
Base-Backbone interact. energy: 1.440
local terms energy: -139.544129
where:
bonds (distance) C4'-P energy: -25.393
bonds (distance) P-C4' energy: -22.910
flat angles C4'-P-C4' energy: -28.472
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -39.718
Dist. restrs. and SS energy: 3.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -606.148156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.148156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.279523 (E_RNA)
where:
Base-Base interactions energy: -444.761
where: short stacking energy: -167.803
Base-Backbone interact. energy: -0.042
local terms energy: -161.477040
where:
bonds (distance) C4'-P energy: -27.871
bonds (distance) P-C4' energy: -25.012
flat angles C4'-P-C4' energy: -31.525
flat angles P-C4'-P energy: -28.025
tors. eta vs tors. theta energy: -49.044
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -605.089840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.089840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.225458 (E_RNA)
where:
Base-Base interactions energy: -437.940
where: short stacking energy: -167.596
Base-Backbone interact. energy: -0.005
local terms energy: -167.279809
where:
bonds (distance) C4'-P energy: -31.824
bonds (distance) P-C4' energy: -26.679
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -23.430
tors. eta vs tors. theta energy: -52.233
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -602.547516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.547516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.884162 (E_RNA)
where:
Base-Base interactions energy: -441.171
where: short stacking energy: -167.355
Base-Backbone interact. energy: -0.078
local terms energy: -161.634804
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -27.999
flat angles C4'-P-C4' energy: -34.735
flat angles P-C4'-P energy: -20.839
tors. eta vs tors. theta energy: -52.899
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -596.446788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.446788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.708776 (E_RNA)
where:
Base-Base interactions energy: -436.494
where: short stacking energy: -171.798
Base-Backbone interact. energy: -0.007
local terms energy: -160.246956
where:
bonds (distance) C4'-P energy: -26.640
bonds (distance) P-C4' energy: -30.649
flat angles C4'-P-C4' energy: -33.476
flat angles P-C4'-P energy: -16.799
tors. eta vs tors. theta energy: -52.682
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -586.658357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.658357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.779096 (E_RNA)
where:
Base-Base interactions energy: -436.994
where: short stacking energy: -163.330
Base-Backbone interact. energy: -0.001
local terms energy: -149.784280
where:
bonds (distance) C4'-P energy: -18.770
bonds (distance) P-C4' energy: -28.622
flat angles C4'-P-C4' energy: -31.509
flat angles P-C4'-P energy: -24.382
tors. eta vs tors. theta energy: -46.502
Dist. restrs. and SS energy: 0.121 (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: 6
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -572.429198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.429198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.876275 (E_RNA)
where:
Base-Base interactions energy: -421.737
where: short stacking energy: -160.195
Base-Backbone interact. energy: -0.002
local terms energy: -151.136661
where:
bonds (distance) C4'-P energy: -25.486
bonds (distance) P-C4' energy: -21.366
flat angles C4'-P-C4' energy: -29.542
flat angles P-C4'-P energy: -26.449
tors. eta vs tors. theta energy: -48.292
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: 7, replica: 3
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -565.099748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.099748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.456808 (E_RNA)
where:
Base-Base interactions energy: -419.601
where: short stacking energy: -155.811
Base-Backbone interact. energy: -0.010
local terms energy: -145.845578
where:
bonds (distance) C4'-P energy: -23.171
bonds (distance) P-C4' energy: -24.920
flat angles C4'-P-C4' energy: -30.631
flat angles P-C4'-P energy: -19.001
tors. eta vs tors. theta energy: -48.122
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -576.349444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.349444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.837159 (E_RNA)
where:
Base-Base interactions energy: -422.271
where: short stacking energy: -162.863
Base-Backbone interact. energy: -0.159
local terms energy: -154.407596
where:
bonds (distance) C4'-P energy: -32.813
bonds (distance) P-C4' energy: -24.930
flat angles C4'-P-C4' energy: -24.528
flat angles P-C4'-P energy: -22.715
tors. eta vs tors. theta energy: -49.421
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -507.139519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.139519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.230488 (E_RNA)
where:
Base-Base interactions energy: -378.722
where: short stacking energy: -141.385
Base-Backbone interact. energy: 2.429
local terms energy: -134.936931
where:
bonds (distance) C4'-P energy: -25.899
bonds (distance) P-C4' energy: -26.993
flat angles C4'-P-C4' energy: -29.064
flat angles P-C4'-P energy: -15.251
tors. eta vs tors. theta energy: -37.731
Dist. restrs. and SS energy: 4.091 (S_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: 302
Temperature: 1.350000
Total energy: -503.251031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.251031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.199451 (E_RNA)
where:
Base-Base interactions energy: -384.277
where: short stacking energy: -139.111
Base-Backbone interact. energy: 0.882
local terms energy: -120.804418
where:
bonds (distance) C4'-P energy: -16.322
bonds (distance) P-C4' energy: -22.452
flat angles C4'-P-C4' energy: -24.608
flat angles P-C4'-P energy: -18.586
tors. eta vs tors. theta energy: -38.836
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: 1, replica: 2
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -608.786846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.786846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.892953 (E_RNA)
where:
Base-Base interactions energy: -452.001
where: short stacking energy: -170.142
Base-Backbone interact. energy: -0.244
local terms energy: -156.647875
where:
bonds (distance) C4'-P energy: -26.165
bonds (distance) P-C4' energy: -30.107
flat angles C4'-P-C4' energy: -26.731
flat angles P-C4'-P energy: -23.440
tors. eta vs tors. theta energy: -50.206
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -612.786257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.786257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.944591 (E_RNA)
where:
Base-Base interactions energy: -450.296
where: short stacking energy: -169.773
Base-Backbone interact. energy: -0.048
local terms energy: -162.600355
where:
bonds (distance) C4'-P energy: -22.823
bonds (distance) P-C4' energy: -31.592
flat angles C4'-P-C4' energy: -33.793
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -50.909
Dist. restrs. and SS energy: 0.158 (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: 9
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -596.746787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.746787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.931439 (E_RNA)
where:
Base-Base interactions energy: -435.306
where: short stacking energy: -164.806
Base-Backbone interact. energy: -0.003
local terms energy: -161.622737
where:
bonds (distance) C4'-P energy: -23.146
bonds (distance) P-C4' energy: -30.032
flat angles C4'-P-C4' energy: -34.115
flat angles P-C4'-P energy: -22.747
tors. eta vs tors. theta energy: -51.583
Dist. restrs. and SS energy: 0.185 (S_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: 303
Temperature: 1.050000
Total energy: -589.959513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.959513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.096799 (E_RNA)
where:
Base-Base interactions energy: -438.676
where: short stacking energy: -165.300
Base-Backbone interact. energy: -0.002
local terms energy: -151.418788
where:
bonds (distance) C4'-P energy: -23.462
bonds (distance) P-C4' energy: -24.280
flat angles C4'-P-C4' energy: -29.057
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -49.165
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -591.330919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.330919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.359353 (E_RNA)
where:
Base-Base interactions energy: -428.150
where: short stacking energy: -164.120
Base-Backbone interact. energy: -0.001
local terms energy: -165.537962
where:
bonds (distance) C4'-P energy: -27.983
bonds (distance) P-C4' energy: -33.024
flat angles C4'-P-C4' energy: -29.138
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -50.553
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -576.908029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.908029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.176976 (E_RNA)
where:
Base-Base interactions energy: -417.524
where: short stacking energy: -156.170
Base-Backbone interact. energy: -0.722
local terms energy: -159.237616
where:
bonds (distance) C4'-P energy: -27.899
bonds (distance) P-C4' energy: -25.458
flat angles C4'-P-C4' energy: -32.404
flat angles P-C4'-P energy: -24.714
tors. eta vs tors. theta energy: -48.763
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -567.319814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.319814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.837479 (E_RNA)
where:
Base-Base interactions energy: -421.680
where: short stacking energy: -159.025
Base-Backbone interact. energy: -0.010
local terms energy: -146.147795
where:
bonds (distance) C4'-P energy: -24.330
bonds (distance) P-C4' energy: -24.730
flat angles C4'-P-C4' energy: -29.644
flat angles P-C4'-P energy: -17.370
tors. eta vs tors. theta energy: -50.074
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: 8, replica: 1
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -558.477402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.477402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.086419 (E_RNA)
where:
Base-Base interactions energy: -416.414
where: short stacking energy: -159.648
Base-Backbone interact. energy: -0.002
local terms energy: -142.671097
where:
bonds (distance) C4'-P energy: -25.092
bonds (distance) P-C4' energy: -22.410
flat angles C4'-P-C4' energy: -26.393
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -48.432
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: 9, replica: 7
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -519.789340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.789340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.113795 (E_RNA)
where:
Base-Base interactions energy: -384.065
where: short stacking energy: -140.627
Base-Backbone interact. energy: 0.793
local terms energy: -141.841104
where:
bonds (distance) C4'-P energy: -21.420
bonds (distance) P-C4' energy: -23.578
flat angles C4'-P-C4' energy: -33.111
flat angles P-C4'-P energy: -25.275
tors. eta vs tors. theta energy: -38.457
Dist. restrs. and SS energy: 5.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -507.567744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.567744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.038134 (E_RNA)
where:
Base-Base interactions energy: -374.952
where: short stacking energy: -134.712
Base-Backbone interact. energy: 0.461
local terms energy: -133.547141
where:
bonds (distance) C4'-P energy: -17.495
bonds (distance) P-C4' energy: -28.003
flat angles C4'-P-C4' energy: -30.534
flat angles P-C4'-P energy: -19.312
tors. eta vs tors. theta energy: -38.203
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -611.586173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.586173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.889424 (E_RNA)
where:
Base-Base interactions energy: -443.923
where: short stacking energy: -164.671
Base-Backbone interact. energy: -0.280
local terms energy: -167.686485
where:
bonds (distance) C4'-P energy: -29.583
bonds (distance) P-C4' energy: -31.722
flat angles C4'-P-C4' energy: -29.920
flat angles P-C4'-P energy: -27.813
tors. eta vs tors. theta energy: -48.649
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -604.875387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.875387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.084419 (E_RNA)
where:
Base-Base interactions energy: -443.247
where: short stacking energy: -168.016
Base-Backbone interact. energy: -0.000
local terms energy: -161.836774
where:
bonds (distance) C4'-P energy: -24.214
bonds (distance) P-C4' energy: -27.439
flat angles C4'-P-C4' energy: -34.279
flat angles P-C4'-P energy: -24.044
tors. eta vs tors. theta energy: -51.861
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -607.545703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.545703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.692148 (E_RNA)
where:
Base-Base interactions energy: -448.530
where: short stacking energy: -171.552
Base-Backbone interact. energy: -0.002
local terms energy: -160.135953
where:
bonds (distance) C4'-P energy: -27.058
bonds (distance) P-C4' energy: -24.748
flat angles C4'-P-C4' energy: -34.481
flat angles P-C4'-P energy: -21.847
tors. eta vs tors. theta energy: -52.001
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -590.329382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.329382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.397961 (E_RNA)
where:
Base-Base interactions energy: -431.743
where: short stacking energy: -163.920
Base-Backbone interact. energy: -0.003
local terms energy: -158.652101
where:
bonds (distance) C4'-P energy: -27.037
bonds (distance) P-C4' energy: -27.312
flat angles C4'-P-C4' energy: -30.828
flat angles P-C4'-P energy: -23.830
tors. eta vs tors. theta energy: -49.645
Dist. restrs. and SS energy: 0.069 (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: 10
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -589.193198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.193198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.325585 (E_RNA)
where:
Base-Base interactions energy: -425.996
where: short stacking energy: -162.958
Base-Backbone interact. energy: -0.001
local terms energy: -164.793846
where:
bonds (distance) C4'-P energy: -26.718
bonds (distance) P-C4' energy: -32.871
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -49.605
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -573.818544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.818544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.953291 (E_RNA)
where:
Base-Base interactions energy: -419.931
where: short stacking energy: -155.708
Base-Backbone interact. energy: -0.128
local terms energy: -153.893804
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -28.316
flat angles C4'-P-C4' energy: -27.488
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -49.156
Dist. restrs. and SS energy: 0.135 (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: 1
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -574.852002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.852002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.380534 (E_RNA)
where:
Base-Base interactions energy: -423.179
where: short stacking energy: -161.838
Base-Backbone interact. energy: -0.002
local terms energy: -152.199622
where:
bonds (distance) C4'-P energy: -27.585
bonds (distance) P-C4' energy: -26.318
flat angles C4'-P-C4' energy: -31.564
flat angles P-C4'-P energy: -19.427
tors. eta vs tors. theta energy: -47.305
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -565.040711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.040711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.606746 (E_RNA)
where:
Base-Base interactions energy: -419.965
where: short stacking energy: -162.110
Base-Backbone interact. energy: -0.000
local terms energy: -145.641631
where:
bonds (distance) C4'-P energy: -23.405
bonds (distance) P-C4' energy: -22.232
flat angles C4'-P-C4' energy: -27.477
flat angles P-C4'-P energy: -21.751
tors. eta vs tors. theta energy: -50.778
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: 9, replica: 4
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -512.880230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.880230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.809896 (E_RNA)
where:
Base-Base interactions energy: -399.601
where: short stacking energy: -146.246
Base-Backbone interact. energy: 1.001
local terms energy: -115.210505
where:
bonds (distance) C4'-P energy: -11.614
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -25.281
flat angles P-C4'-P energy: -14.762
tors. eta vs tors. theta energy: -41.870
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: 10, replica: 7
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -485.506110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.506110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.935363 (E_RNA)
where:
Base-Base interactions energy: -359.524
where: short stacking energy: -133.500
Base-Backbone interact. energy: -1.271
local terms energy: -127.314302
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -20.846
flat angles C4'-P-C4' energy: -28.109
flat angles P-C4'-P energy: -16.771
tors. eta vs tors. theta energy: -36.486
Dist. restrs. and SS energy: 2.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -616.739983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.739983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.772921 (E_RNA)
where:
Base-Base interactions energy: -450.400
where: short stacking energy: -175.812
Base-Backbone interact. energy: -0.001
local terms energy: -166.372290
where:
bonds (distance) C4'-P energy: -24.906
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -34.225
flat angles P-C4'-P energy: -25.950
tors. eta vs tors. theta energy: -51.074
Dist. restrs. and SS energy: 0.033 (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: 5
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -603.672247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.672247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.067828 (E_RNA)
where:
Base-Base interactions energy: -441.006
where: short stacking energy: -169.085
Base-Backbone interact. energy: -0.000
local terms energy: -163.902863
where:
bonds (distance) C4'-P energy: -27.825
bonds (distance) P-C4' energy: -30.910
flat angles C4'-P-C4' energy: -25.902
flat angles P-C4'-P energy: -27.764
tors. eta vs tors. theta energy: -51.501
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -602.087144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.087144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.281508 (E_RNA)
where:
Base-Base interactions energy: -445.105
where: short stacking energy: -167.353
Base-Backbone interact. energy: -0.001
local terms energy: -157.174647
where:
bonds (distance) C4'-P energy: -24.263
bonds (distance) P-C4' energy: -24.132
flat angles C4'-P-C4' energy: -34.465
flat angles P-C4'-P energy: -25.517
tors. eta vs tors. theta energy: -48.797
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -597.678218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.678218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.929897 (E_RNA)
where:
Base-Base interactions energy: -435.840
where: short stacking energy: -170.482
Base-Backbone interact. energy: -0.005
local terms energy: -162.084683
where:
bonds (distance) C4'-P energy: -20.779
bonds (distance) P-C4' energy: -30.670
flat angles C4'-P-C4' energy: -34.096
flat angles P-C4'-P energy: -26.244
tors. eta vs tors. theta energy: -50.296
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -590.256409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.256409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.460911 (E_RNA)
where:
Base-Base interactions energy: -430.959
where: short stacking energy: -167.447
Base-Backbone interact. energy: -0.001
local terms energy: -161.519149
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -31.065
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -25.742
tors. eta vs tors. theta energy: -48.312
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -581.938613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.938613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.285192 (E_RNA)
where:
Base-Base interactions energy: -423.212
where: short stacking energy: -162.642
Base-Backbone interact. energy: -0.001
local terms energy: -159.071877
where:
bonds (distance) C4'-P energy: -25.683
bonds (distance) P-C4' energy: -26.491
flat angles C4'-P-C4' energy: -32.386
flat angles P-C4'-P energy: -26.286
tors. eta vs tors. theta energy: -48.225
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -568.227808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.227808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.374668 (E_RNA)
where:
Base-Base interactions energy: -421.964
where: short stacking energy: -160.026
Base-Backbone interact. energy: -0.001
local terms energy: -146.409993
where:
bonds (distance) C4'-P energy: -24.815
bonds (distance) P-C4' energy: -27.495
flat angles C4'-P-C4' energy: -24.833
flat angles P-C4'-P energy: -20.634
tors. eta vs tors. theta energy: -48.632
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -571.258343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.258343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.837182 (E_RNA)
where:
Base-Base interactions energy: -425.890
where: short stacking energy: -159.846
Base-Backbone interact. energy: -0.001
local terms energy: -145.946377
where:
bonds (distance) C4'-P energy: -22.350
bonds (distance) P-C4' energy: -25.723
flat angles C4'-P-C4' energy: -29.914
flat angles P-C4'-P energy: -19.353
tors. eta vs tors. theta energy: -48.605
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -502.393321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.393321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.388723 (E_RNA)
where:
Base-Base interactions energy: -377.808
where: short stacking energy: -134.502
Base-Backbone interact. energy: 1.449
local terms energy: -127.030132
where:
bonds (distance) C4'-P energy: -24.004
bonds (distance) P-C4' energy: -24.775
flat angles C4'-P-C4' energy: -24.860
flat angles P-C4'-P energy: -18.200
tors. eta vs tors. theta energy: -35.190
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: 10, replica: 7
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -494.144035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.144035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.109338 (E_RNA)
where:
Base-Base interactions energy: -367.333
where: short stacking energy: -137.171
Base-Backbone interact. energy: 0.813
local terms energy: -129.233824
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -18.429
flat angles C4'-P-C4' energy: -23.972
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -38.231
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -622.997579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.997579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.060560 (E_RNA)
where:
Base-Base interactions energy: -457.621
where: short stacking energy: -177.905
Base-Backbone interact. energy: -0.000
local terms energy: -165.439118
where:
bonds (distance) C4'-P energy: -27.953
bonds (distance) P-C4' energy: -30.137
flat angles C4'-P-C4' energy: -33.490
flat angles P-C4'-P energy: -24.441
tors. eta vs tors. theta energy: -49.417
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -605.055637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.055637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.535702 (E_RNA)
where:
Base-Base interactions energy: -436.248
where: short stacking energy: -169.177
Base-Backbone interact. energy: -0.001
local terms energy: -169.286549
where:
bonds (distance) C4'-P energy: -29.485
bonds (distance) P-C4' energy: -28.705
flat angles C4'-P-C4' energy: -34.949
flat angles P-C4'-P energy: -25.117
tors. eta vs tors. theta energy: -51.031
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -602.038691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.038691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.568196 (E_RNA)
where:
Base-Base interactions energy: -437.379
where: short stacking energy: -171.070
Base-Backbone interact. energy: -0.279
local terms energy: -164.909365
where:
bonds (distance) C4'-P energy: -28.950
bonds (distance) P-C4' energy: -28.018
flat angles C4'-P-C4' energy: -34.810
flat angles P-C4'-P energy: -23.208
tors. eta vs tors. theta energy: -49.923
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: 8
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -591.011001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.011001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.122930 (E_RNA)
where:
Base-Base interactions energy: -433.134
where: short stacking energy: -163.412
Base-Backbone interact. energy: -0.289
local terms energy: -157.699839
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -30.398
flat angles C4'-P-C4' energy: -30.871
flat angles P-C4'-P energy: -22.684
tors. eta vs tors. theta energy: -48.352
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -587.626152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.626152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.906072 (E_RNA)
where:
Base-Base interactions energy: -431.322
where: short stacking energy: -165.086
Base-Backbone interact. energy: -0.001
local terms energy: -156.583762
where:
bonds (distance) C4'-P energy: -22.989
bonds (distance) P-C4' energy: -24.178
flat angles C4'-P-C4' energy: -29.499
flat angles P-C4'-P energy: -29.593
tors. eta vs tors. theta energy: -50.325
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -578.121865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.121865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.243714 (E_RNA)
where:
Base-Base interactions energy: -415.771
where: short stacking energy: -154.868
Base-Backbone interact. energy: -0.123
local terms energy: -162.350118
where:
bonds (distance) C4'-P energy: -33.757
bonds (distance) P-C4' energy: -30.420
flat angles C4'-P-C4' energy: -25.337
flat angles P-C4'-P energy: -22.334
tors. eta vs tors. theta energy: -50.502
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -558.914118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.914118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.213525 (E_RNA)
where:
Base-Base interactions energy: -420.831
where: short stacking energy: -154.466
Base-Backbone interact. energy: -0.001
local terms energy: -139.001970
where:
bonds (distance) C4'-P energy: -19.867
bonds (distance) P-C4' energy: -23.531
flat angles C4'-P-C4' energy: -25.813
flat angles P-C4'-P energy: -20.922
tors. eta vs tors. theta energy: -48.869
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -559.308214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.308214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.715717 (E_RNA)
where:
Base-Base interactions energy: -415.349
where: short stacking energy: -149.882
Base-Backbone interact. energy: -0.001
local terms energy: -144.365544
where:
bonds (distance) C4'-P energy: -22.191
bonds (distance) P-C4' energy: -25.034
flat angles C4'-P-C4' energy: -24.479
flat angles P-C4'-P energy: -25.019
tors. eta vs tors. theta energy: -47.642
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -506.399324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.399324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.921103 (E_RNA)
where:
Base-Base interactions energy: -384.927
where: short stacking energy: -138.198
Base-Backbone interact. energy: 1.437
local terms energy: -128.244906
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -17.916
flat angles C4'-P-C4' energy: -24.380
flat angles P-C4'-P energy: -19.640
tors. eta vs tors. theta energy: -42.087
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.814 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -509.308460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.308460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.636861 (E_RNA)
where:
Base-Base interactions energy: -378.516
where: short stacking energy: -139.449
Base-Backbone interact. energy: 4.303
local terms energy: -138.423558
where:
bonds (distance) C4'-P energy: -25.134
bonds (distance) P-C4' energy: -23.722
flat angles C4'-P-C4' energy: -27.878
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -42.004
Dist. restrs. and SS energy: 3.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -613.965089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.965089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.254977 (E_RNA)
where:
Base-Base interactions energy: -444.217
where: short stacking energy: -168.381
Base-Backbone interact. energy: -0.004
local terms energy: -170.034702
where:
bonds (distance) C4'-P energy: -28.123
bonds (distance) P-C4' energy: -30.904
flat angles C4'-P-C4' energy: -33.422
flat angles P-C4'-P energy: -26.171
tors. eta vs tors. theta energy: -51.415
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -617.312494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.312494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.669980 (E_RNA)
where:
Base-Base interactions energy: -448.873
where: short stacking energy: -172.555
Base-Backbone interact. energy: 1.714
local terms energy: -170.510326
where:
bonds (distance) C4'-P energy: -31.650
bonds (distance) P-C4' energy: -28.711
flat angles C4'-P-C4' energy: -34.434
flat angles P-C4'-P energy: -25.759
tors. eta vs tors. theta energy: -49.956
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -608.571695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.571695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.698296 (E_RNA)
where:
Base-Base interactions energy: -440.301
where: short stacking energy: -165.454
Base-Backbone interact. energy: -0.002
local terms energy: -168.394902
where:
bonds (distance) C4'-P energy: -30.404
bonds (distance) P-C4' energy: -31.368
flat angles C4'-P-C4' energy: -32.516
flat angles P-C4'-P energy: -25.452
tors. eta vs tors. theta energy: -48.655
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -591.008455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.008455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.160234 (E_RNA)
where:
Base-Base interactions energy: -438.513
where: short stacking energy: -167.838
Base-Backbone interact. energy: -0.003
local terms energy: -152.644471
where:
bonds (distance) C4'-P energy: -25.229
bonds (distance) P-C4' energy: -26.996
flat angles C4'-P-C4' energy: -30.617
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -48.333
Dist. restrs. and SS energy: 0.152 (S_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: 307
Temperature: 1.100000
Total energy: -600.656059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.656059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.749952 (E_RNA)
where:
Base-Base interactions energy: -442.994
where: short stacking energy: -167.191
Base-Backbone interact. energy: -0.001
local terms energy: -157.754599
where:
bonds (distance) C4'-P energy: -29.799
bonds (distance) P-C4' energy: -22.524
flat angles C4'-P-C4' energy: -31.833
flat angles P-C4'-P energy: -23.690
tors. eta vs tors. theta energy: -49.908
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -588.029481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.029481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.327723 (E_RNA)
where:
Base-Base interactions energy: -425.626
where: short stacking energy: -163.661
Base-Backbone interact. energy: 0.179
local terms energy: -162.880447
where:
bonds (distance) C4'-P energy: -23.664
bonds (distance) P-C4' energy: -27.810
flat angles C4'-P-C4' energy: -36.937
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -50.064
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -564.053047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.053047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.341048 (E_RNA)
where:
Base-Base interactions energy: -421.361
where: short stacking energy: -158.708
Base-Backbone interact. energy: -0.002
local terms energy: -142.977808
where:
bonds (distance) C4'-P energy: -15.854
bonds (distance) P-C4' energy: -28.367
flat angles C4'-P-C4' energy: -30.145
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -47.616
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -560.571592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.571592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.061904 (E_RNA)
where:
Base-Base interactions energy: -417.339
where: short stacking energy: -157.298
Base-Backbone interact. energy: -0.003
local terms energy: -143.746764
where:
bonds (distance) C4'-P energy: -24.830
bonds (distance) P-C4' energy: -22.950
flat angles C4'-P-C4' energy: -27.274
flat angles P-C4'-P energy: -19.845
tors. eta vs tors. theta energy: -48.848
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -502.202149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.202149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.995766 (E_RNA)
where:
Base-Base interactions energy: -384.213
where: short stacking energy: -141.734
Base-Backbone interact. energy: 0.292
local terms energy: -124.583376
where:
bonds (distance) C4'-P energy: -19.672
bonds (distance) P-C4' energy: -21.151
flat angles C4'-P-C4' energy: -27.675
flat angles P-C4'-P energy: -14.118
tors. eta vs tors. theta energy: -41.967
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.509 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -513.567806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.567806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.688543 (E_RNA)
where:
Base-Base interactions energy: -385.222
where: short stacking energy: -143.679
Base-Backbone interact. energy: -0.303
local terms energy: -130.163457
where:
bonds (distance) C4'-P energy: -22.212
bonds (distance) P-C4' energy: -22.068
flat angles C4'-P-C4' energy: -25.071
flat angles P-C4'-P energy: -23.770
tors. eta vs tors. theta energy: -37.043
Dist. restrs. and SS energy: 2.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -612.678095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.678095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.906999 (E_RNA)
where:
Base-Base interactions energy: -441.047
where: short stacking energy: -166.050
Base-Backbone interact. energy: -0.279
local terms energy: -171.580407
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -30.856
flat angles C4'-P-C4' energy: -32.788
flat angles P-C4'-P energy: -28.162
tors. eta vs tors. theta energy: -50.432
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -614.492844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.492844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.670518 (E_RNA)
where:
Base-Base interactions energy: -446.563
where: short stacking energy: -169.106
Base-Backbone interact. energy: -0.001
local terms energy: -168.960045
where:
bonds (distance) C4'-P energy: -27.173
bonds (distance) P-C4' energy: -33.029
flat angles C4'-P-C4' energy: -34.340
flat angles P-C4'-P energy: -25.086
tors. eta vs tors. theta energy: -49.331
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -595.245386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.245386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.554154 (E_RNA)
where:
Base-Base interactions energy: -433.578
where: short stacking energy: -170.638
Base-Backbone interact. energy: -0.001
local terms energy: -161.974666
where:
bonds (distance) C4'-P energy: -24.122
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -35.105
flat angles P-C4'-P energy: -24.036
tors. eta vs tors. theta energy: -51.289
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: 4, replica: 1
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -591.902231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.902231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.010626 (E_RNA)
where:
Base-Base interactions energy: -435.047
where: short stacking energy: -164.903
Base-Backbone interact. energy: -0.043
local terms energy: -156.920911
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -25.832
flat angles C4'-P-C4' energy: -32.964
flat angles P-C4'-P energy: -25.362
tors. eta vs tors. theta energy: -49.559
Dist. restrs. and SS energy: 0.108 (S_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: 308
Temperature: 1.100000
Total energy: -586.320900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.320900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.457964 (E_RNA)
where:
Base-Base interactions energy: -435.336
where: short stacking energy: -166.452
Base-Backbone interact. energy: -0.001
local terms energy: -151.120277
where:
bonds (distance) C4'-P energy: -24.797
bonds (distance) P-C4' energy: -24.655
flat angles C4'-P-C4' energy: -30.301
flat angles P-C4'-P energy: -22.709
tors. eta vs tors. theta energy: -48.659
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -578.099007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.099007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.290614 (E_RNA)
where:
Base-Base interactions energy: -434.955
where: short stacking energy: -162.462
Base-Backbone interact. energy: 0.418
local terms energy: -143.753604
where:
bonds (distance) C4'-P energy: -18.688
bonds (distance) P-C4' energy: -25.357
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -19.632
tors. eta vs tors. theta energy: -48.878
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -562.896079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.896079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.103984 (E_RNA)
where:
Base-Base interactions energy: -417.864
where: short stacking energy: -154.118
Base-Backbone interact. energy: -0.001
local terms energy: -145.295026
where:
bonds (distance) C4'-P energy: -26.407
bonds (distance) P-C4' energy: -18.370
flat angles C4'-P-C4' energy: -32.538
flat angles P-C4'-P energy: -20.975
tors. eta vs tors. theta energy: -47.005
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -562.262759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.262759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.871050 (E_RNA)
where:
Base-Base interactions energy: -425.272
where: short stacking energy: -156.747
Base-Backbone interact. energy: -0.239
local terms energy: -137.434923
where:
bonds (distance) C4'-P energy: -17.512
bonds (distance) P-C4' energy: -24.189
flat angles C4'-P-C4' energy: -26.065
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -46.927
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -508.182582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.182582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.957604 (E_RNA)
where:
Base-Base interactions energy: -382.435
where: short stacking energy: -136.557
Base-Backbone interact. energy: -0.506
local terms energy: -129.017154
where:
bonds (distance) C4'-P energy: -22.240
bonds (distance) P-C4' energy: -23.481
flat angles C4'-P-C4' energy: -26.401
flat angles P-C4'-P energy: -20.107
tors. eta vs tors. theta energy: -36.789
Dist. restrs. and SS energy: 3.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -485.174067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.174067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.580841 (E_RNA)
where:
Base-Base interactions energy: -369.755
where: short stacking energy: -135.305
Base-Backbone interact. energy: 2.216
local terms energy: -121.874278
where:
bonds (distance) C4'-P energy: -17.963
bonds (distance) P-C4' energy: -17.727
flat angles C4'-P-C4' energy: -31.740
flat angles P-C4'-P energy: -15.727
tors. eta vs tors. theta energy: -38.717
Dist. restrs. and SS energy: 2.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -617.494695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.494695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.668782 (E_RNA)
where:
Base-Base interactions energy: -449.297
where: short stacking energy: -171.755
Base-Backbone interact. energy: -0.124
local terms energy: -168.247884
where:
bonds (distance) C4'-P energy: -23.749
bonds (distance) P-C4' energy: -29.660
flat angles C4'-P-C4' energy: -35.385
flat angles P-C4'-P energy: -27.516
tors. eta vs tors. theta energy: -51.938
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -607.792280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.792280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.226329 (E_RNA)
where:
Base-Base interactions energy: -437.200
where: short stacking energy: -170.011
Base-Backbone interact. energy: -0.000
local terms energy: -171.026280
where:
bonds (distance) C4'-P energy: -29.436
bonds (distance) P-C4' energy: -30.206
flat angles C4'-P-C4' energy: -35.144
flat angles P-C4'-P energy: -24.246
tors. eta vs tors. theta energy: -51.995
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: 9
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -603.885612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.885612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.021296 (E_RNA)
where:
Base-Base interactions energy: -441.807
where: short stacking energy: -168.102
Base-Backbone interact. energy: -0.001
local terms energy: -162.213696
where:
bonds (distance) C4'-P energy: -29.290
bonds (distance) P-C4' energy: -32.918
flat angles C4'-P-C4' energy: -30.012
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -48.099
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -591.755705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.755705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.466076 (E_RNA)
where:
Base-Base interactions energy: -429.197
where: short stacking energy: -162.225
Base-Backbone interact. energy: -0.000
local terms energy: -163.268959
where:
bonds (distance) C4'-P energy: -24.903
bonds (distance) P-C4' energy: -30.903
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -26.544
tors. eta vs tors. theta energy: -49.243
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -584.827313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.827313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.346555 (E_RNA)
where:
Base-Base interactions energy: -429.312
where: short stacking energy: -158.903
Base-Backbone interact. energy: -0.004
local terms energy: -156.030382
where:
bonds (distance) C4'-P energy: -23.389
bonds (distance) P-C4' energy: -27.574
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -25.178
tors. eta vs tors. theta energy: -49.220
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: 6, replica: 3
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -581.663170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.663170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.020912 (E_RNA)
where:
Base-Base interactions energy: -424.610
where: short stacking energy: -162.454
Base-Backbone interact. energy: -0.338
local terms energy: -158.101137
where:
bonds (distance) C4'-P energy: -29.769
bonds (distance) P-C4' energy: -25.151
flat angles C4'-P-C4' energy: -30.216
flat angles P-C4'-P energy: -23.839
tors. eta vs tors. theta energy: -49.126
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -570.808709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.808709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.190813 (E_RNA)
where:
Base-Base interactions energy: -421.852
where: short stacking energy: -163.327
Base-Backbone interact. energy: -0.002
local terms energy: -149.337065
where:
bonds (distance) C4'-P energy: -22.742
bonds (distance) P-C4' energy: -22.579
flat angles C4'-P-C4' energy: -33.395
flat angles P-C4'-P energy: -21.263
tors. eta vs tors. theta energy: -49.357
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -556.385679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.385679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.037066 (E_RNA)
where:
Base-Base interactions energy: -411.774
where: short stacking energy: -154.846
Base-Backbone interact. energy: -0.001
local terms energy: -145.261796
where:
bonds (distance) C4'-P energy: -20.686
bonds (distance) P-C4' energy: -25.660
flat angles C4'-P-C4' energy: -28.315
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -48.685
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: 9, replica: 4
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -506.902815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.902815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.260864 (E_RNA)
where:
Base-Base interactions energy: -370.929
where: short stacking energy: -136.695
Base-Backbone interact. energy: 2.085
local terms energy: -139.417272
where:
bonds (distance) C4'-P energy: -25.672
bonds (distance) P-C4' energy: -21.346
flat angles C4'-P-C4' energy: -32.497
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -37.332
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -494.932971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.932971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.175940 (E_RNA)
where:
Base-Base interactions energy: -367.619
where: short stacking energy: -135.926
Base-Backbone interact. energy: -0.440
local terms energy: -135.072116
where:
bonds (distance) C4'-P energy: -25.531
bonds (distance) P-C4' energy: -19.183
flat angles C4'-P-C4' energy: -32.088
flat angles P-C4'-P energy: -18.439
tors. eta vs tors. theta energy: -39.832
Dist. restrs. and SS energy: 5.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.955 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -616.286003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.286003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.375594 (E_RNA)
where:
Base-Base interactions energy: -448.664
where: short stacking energy: -171.357
Base-Backbone interact. energy: -0.156
local terms energy: -167.555789
where:
bonds (distance) C4'-P energy: -27.279
bonds (distance) P-C4' energy: -31.416
flat angles C4'-P-C4' energy: -33.938
flat angles P-C4'-P energy: -23.535
tors. eta vs tors. theta energy: -51.388
Dist. restrs. and SS energy: 0.090 (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: 5
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -607.674166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.674166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.989411 (E_RNA)
where:
Base-Base interactions energy: -447.515
where: short stacking energy: -170.144
Base-Backbone interact. energy: -0.123
local terms energy: -160.351647
where:
bonds (distance) C4'-P energy: -24.571
bonds (distance) P-C4' energy: -28.875
flat angles C4'-P-C4' energy: -31.072
flat angles P-C4'-P energy: -26.512
tors. eta vs tors. theta energy: -49.322
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -596.599357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.599357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.957346 (E_RNA)
where:
Base-Base interactions energy: -446.501
where: short stacking energy: -172.804
Base-Backbone interact. energy: -0.001
local terms energy: -150.455478
where:
bonds (distance) C4'-P energy: -27.575
bonds (distance) P-C4' energy: -19.819
flat angles C4'-P-C4' energy: -33.669
flat angles P-C4'-P energy: -20.971
tors. eta vs tors. theta energy: -48.422
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -605.985049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.985049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.410700 (E_RNA)
where:
Base-Base interactions energy: -444.149
where: short stacking energy: -172.340
Base-Backbone interact. energy: -0.000
local terms energy: -162.261650
where:
bonds (distance) C4'-P energy: -25.780
bonds (distance) P-C4' energy: -26.132
flat angles C4'-P-C4' energy: -35.455
flat angles P-C4'-P energy: -26.556
tors. eta vs tors. theta energy: -48.339
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: 5, replica: 3
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -580.722261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.722261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.793191 (E_RNA)
where:
Base-Base interactions energy: -431.111
where: short stacking energy: -162.245
Base-Backbone interact. energy: -0.001
local terms energy: -150.049727
where:
bonds (distance) C4'-P energy: -18.870
bonds (distance) P-C4' energy: -24.012
flat angles C4'-P-C4' energy: -32.435
flat angles P-C4'-P energy: -25.583
tors. eta vs tors. theta energy: -49.150
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -580.268472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.268472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.501912 (E_RNA)
where:
Base-Base interactions energy: -433.367
where: short stacking energy: -164.168
Base-Backbone interact. energy: -0.076
local terms energy: -147.058868
where:
bonds (distance) C4'-P energy: -18.513
bonds (distance) P-C4' energy: -28.004
flat angles C4'-P-C4' energy: -28.986
flat angles P-C4'-P energy: -22.717
tors. eta vs tors. theta energy: -48.840
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -563.810458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.810458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.868391 (E_RNA)
where:
Base-Base interactions energy: -427.006
where: short stacking energy: -155.728
Base-Backbone interact. energy: -0.020
local terms energy: -136.843328
where:
bonds (distance) C4'-P energy: -21.548
bonds (distance) P-C4' energy: -19.910
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -16.065
tors. eta vs tors. theta energy: -48.278
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -571.855830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.855830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.959428 (E_RNA)
where:
Base-Base interactions energy: -422.974
where: short stacking energy: -158.013
Base-Backbone interact. energy: -0.001
local terms energy: -149.640652
where:
bonds (distance) C4'-P energy: -27.169
bonds (distance) P-C4' energy: -18.838
flat angles C4'-P-C4' energy: -33.457
flat angles P-C4'-P energy: -23.656
tors. eta vs tors. theta energy: -46.520
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -513.619822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.619822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.644021 (E_RNA)
where:
Base-Base interactions energy: -383.043
where: short stacking energy: -142.483
Base-Backbone interact. energy: 0.467
local terms energy: -134.068265
where:
bonds (distance) C4'-P energy: -16.801
bonds (distance) P-C4' energy: -23.880
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -23.109
tors. eta vs tors. theta energy: -39.356
Dist. restrs. and SS energy: 3.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -491.839855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.839855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.046339 (E_RNA)
where:
Base-Base interactions energy: -369.383
where: short stacking energy: -138.262
Base-Backbone interact. energy: -0.395
local terms energy: -124.583064
where:
bonds (distance) C4'-P energy: -18.018
bonds (distance) P-C4' energy: -28.716
flat angles C4'-P-C4' energy: -25.439
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: -38.557
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -616.151970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.151970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.320616 (E_RNA)
where:
Base-Base interactions energy: -450.657
where: short stacking energy: -172.673
Base-Backbone interact. energy: -0.000
local terms energy: -165.663062
where:
bonds (distance) C4'-P energy: -24.279
bonds (distance) P-C4' energy: -28.292
flat angles C4'-P-C4' energy: -37.025
flat angles P-C4'-P energy: -25.129
tors. eta vs tors. theta energy: -50.938
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -601.568060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.568060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.111117 (E_RNA)
where:
Base-Base interactions energy: -437.146
where: short stacking energy: -166.407
Base-Backbone interact. energy: -0.003
local terms energy: -164.962019
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -32.528
flat angles C4'-P-C4' energy: -31.804
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -48.344
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: 3, replica: 9
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -599.992995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.992995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.147836 (E_RNA)
where:
Base-Base interactions energy: -446.608
where: short stacking energy: -170.593
Base-Backbone interact. energy: -0.002
local terms energy: -153.709608
where:
bonds (distance) C4'-P energy: -23.114
bonds (distance) P-C4' energy: -24.465
flat angles C4'-P-C4' energy: -33.869
flat angles P-C4'-P energy: -23.507
tors. eta vs tors. theta energy: -48.755
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -596.543891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.543891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.688688 (E_RNA)
where:
Base-Base interactions energy: -436.913
where: short stacking energy: -168.112
Base-Backbone interact. energy: -0.003
local terms energy: -159.772147
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -30.646
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -17.773
tors. eta vs tors. theta energy: -51.840
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -581.600330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.600330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.207376 (E_RNA)
where:
Base-Base interactions energy: -424.804
where: short stacking energy: -163.809
Base-Backbone interact. energy: -0.000
local terms energy: -158.154147
where:
bonds (distance) C4'-P energy: -25.671
bonds (distance) P-C4' energy: -28.984
flat angles C4'-P-C4' energy: -32.194
flat angles P-C4'-P energy: -23.905
tors. eta vs tors. theta energy: -47.400
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -576.317774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.317774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.479360 (E_RNA)
where:
Base-Base interactions energy: -430.024
where: short stacking energy: -166.318
Base-Backbone interact. energy: -0.006
local terms energy: -146.449324
where:
bonds (distance) C4'-P energy: -19.490
bonds (distance) P-C4' energy: -26.971
flat angles C4'-P-C4' energy: -28.347
flat angles P-C4'-P energy: -23.008
tors. eta vs tors. theta energy: -48.633
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -561.011677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.011677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.181141 (E_RNA)
where:
Base-Base interactions energy: -416.322
where: short stacking energy: -152.322
Base-Backbone interact. energy: -0.009
local terms energy: -144.850139
where:
bonds (distance) C4'-P energy: -22.933
bonds (distance) P-C4' energy: -25.302
flat angles C4'-P-C4' energy: -28.808
flat angles P-C4'-P energy: -21.984
tors. eta vs tors. theta energy: -45.824
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -567.885788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.885788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.170043 (E_RNA)
where:
Base-Base interactions energy: -426.191
where: short stacking energy: -160.933
Base-Backbone interact. energy: -0.005
local terms energy: -142.889706
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -17.735
flat angles C4'-P-C4' energy: -27.556
flat angles P-C4'-P energy: -22.202
tors. eta vs tors. theta energy: -48.924
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -514.595393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.595393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.742686 (E_RNA)
where:
Base-Base interactions energy: -403.630
where: short stacking energy: -146.691
Base-Backbone interact. energy: 3.536
local terms energy: -114.648864
where:
bonds (distance) C4'-P energy: -21.130
bonds (distance) P-C4' energy: -24.478
flat angles C4'-P-C4' energy: -16.205
flat angles P-C4'-P energy: -17.320
tors. eta vs tors. theta energy: -35.517
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -509.231937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.231937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.360512 (E_RNA)
where:
Base-Base interactions energy: -383.016
where: short stacking energy: -138.449
Base-Backbone interact. energy: 1.394
local terms energy: -128.738113
where:
bonds (distance) C4'-P energy: -23.619
bonds (distance) P-C4' energy: -20.455
flat angles C4'-P-C4' energy: -29.607
flat angles P-C4'-P energy: -16.754
tors. eta vs tors. theta energy: -38.303
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: 5
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -610.509385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.509385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.703781 (E_RNA)
where:
Base-Base interactions energy: -446.071
where: short stacking energy: -166.966
Base-Backbone interact. energy: -0.211
local terms energy: -164.421500
where:
bonds (distance) C4'-P energy: -31.177
bonds (distance) P-C4' energy: -30.237
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -20.992
tors. eta vs tors. theta energy: -50.158
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -614.017090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.017090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.148119 (E_RNA)
where:
Base-Base interactions energy: -446.108
where: short stacking energy: -177.337
Base-Backbone interact. energy: -0.006
local terms energy: -168.034514
where:
bonds (distance) C4'-P energy: -29.463
bonds (distance) P-C4' energy: -28.342
flat angles C4'-P-C4' energy: -33.211
flat angles P-C4'-P energy: -27.273
tors. eta vs tors. theta energy: -49.746
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -602.217105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.217105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.490477 (E_RNA)
where:
Base-Base interactions energy: -437.833
where: short stacking energy: -167.703
Base-Backbone interact. energy: -0.412
local terms energy: -164.245076
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -26.239
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -27.596
tors. eta vs tors. theta energy: -50.897
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -593.382768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.382768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.683045 (E_RNA)
where:
Base-Base interactions energy: -441.353
where: short stacking energy: -167.126
Base-Backbone interact. energy: -0.292
local terms energy: -152.038560
where:
bonds (distance) C4'-P energy: -28.817
bonds (distance) P-C4' energy: -18.325
flat angles C4'-P-C4' energy: -30.865
flat angles P-C4'-P energy: -26.326
tors. eta vs tors. theta energy: -47.706
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -590.659261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.659261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.721937 (E_RNA)
where:
Base-Base interactions energy: -440.364
where: short stacking energy: -165.352
Base-Backbone interact. energy: -0.280
local terms energy: -150.078753
where:
bonds (distance) C4'-P energy: -31.493
bonds (distance) P-C4' energy: -26.752
flat angles C4'-P-C4' energy: -24.252
flat angles P-C4'-P energy: -20.207
tors. eta vs tors. theta energy: -47.375
Dist. restrs. and SS energy: 0.063 (S_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: -581.978451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.978451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.080074 (E_RNA)
where:
Base-Base interactions energy: -427.961
where: short stacking energy: -161.034
Base-Backbone interact. energy: 1.031
local terms energy: -155.762174
where:
bonds (distance) C4'-P energy: -27.053
bonds (distance) P-C4' energy: -31.650
flat angles C4'-P-C4' energy: -28.457
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -47.381
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -569.226528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.226528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.052823 (E_RNA)
where:
Base-Base interactions energy: -414.975
where: short stacking energy: -164.214
Base-Backbone interact. energy: -0.000
local terms energy: -155.077353
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -24.831
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -25.462
tors. eta vs tors. theta energy: -48.804
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: 1
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -566.758073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.758073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.966543 (E_RNA)
where:
Base-Base interactions energy: -420.069
where: short stacking energy: -153.852
Base-Backbone interact. energy: -0.001
local terms energy: -146.896658
where:
bonds (distance) C4'-P energy: -23.795
bonds (distance) P-C4' energy: -27.109
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -16.884
tors. eta vs tors. theta energy: -50.008
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -506.524333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.524333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.269362 (E_RNA)
where:
Base-Base interactions energy: -379.046
where: short stacking energy: -144.302
Base-Backbone interact. energy: 3.092
local terms energy: -133.314777
where:
bonds (distance) C4'-P energy: -23.847
bonds (distance) P-C4' energy: -26.764
flat angles C4'-P-C4' energy: -31.040
flat angles P-C4'-P energy: -15.173
tors. eta vs tors. theta energy: -36.490
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: 10, replica: 7
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -502.005288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.005288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.443804 (E_RNA)
where:
Base-Base interactions energy: -363.537
where: short stacking energy: -141.664
Base-Backbone interact. energy: -0.587
local terms energy: -140.749046
where:
bonds (distance) C4'-P energy: -19.983
bonds (distance) P-C4' energy: -31.070
flat angles C4'-P-C4' energy: -30.919
flat angles P-C4'-P energy: -19.091
tors. eta vs tors. theta energy: -39.686
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -612.227038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.227038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.376680 (E_RNA)
where:
Base-Base interactions energy: -444.659
where: short stacking energy: -169.707
Base-Backbone interact. energy: -0.002
local terms energy: -167.715645
where:
bonds (distance) C4'-P energy: -28.648
bonds (distance) P-C4' energy: -28.388
flat angles C4'-P-C4' energy: -31.079
flat angles P-C4'-P energy: -29.254
tors. eta vs tors. theta energy: -50.347
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -614.249928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.249928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.513610 (E_RNA)
where:
Base-Base interactions energy: -453.221
where: short stacking energy: -175.200
Base-Backbone interact. energy: -0.213
local terms energy: -161.079783
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -25.285
tors. eta vs tors. theta energy: -49.616
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -597.087214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.087214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.334152 (E_RNA)
where:
Base-Base interactions energy: -443.060
where: short stacking energy: -169.215
Base-Backbone interact. energy: -0.001
local terms energy: -154.273197
where:
bonds (distance) C4'-P energy: -16.847
bonds (distance) P-C4' energy: -31.682
flat angles C4'-P-C4' energy: -34.215
flat angles P-C4'-P energy: -23.009
tors. eta vs tors. theta energy: -48.520
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -588.744257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.744257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.143841 (E_RNA)
where:
Base-Base interactions energy: -434.174
where: short stacking energy: -169.778
Base-Backbone interact. energy: -0.015
local terms energy: -154.954732
where:
bonds (distance) C4'-P energy: -21.457
bonds (distance) P-C4' energy: -27.803
flat angles C4'-P-C4' energy: -33.681
flat angles P-C4'-P energy: -23.909
tors. eta vs tors. theta energy: -48.105
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: 5, replica: 8
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -581.991028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.991028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.136722 (E_RNA)
where:
Base-Base interactions energy: -420.247
where: short stacking energy: -162.549
Base-Backbone interact. energy: -0.102
local terms energy: -161.787406
where:
bonds (distance) C4'-P energy: -24.536
bonds (distance) P-C4' energy: -31.268
flat angles C4'-P-C4' energy: -32.913
flat angles P-C4'-P energy: -23.608
tors. eta vs tors. theta energy: -49.463
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -595.342412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.342412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.356858 (E_RNA)
where:
Base-Base interactions energy: -432.432
where: short stacking energy: -167.132
Base-Backbone interact. energy: -0.001
local terms energy: -162.923736
where:
bonds (distance) C4'-P energy: -24.681
bonds (distance) P-C4' energy: -31.216
flat angles C4'-P-C4' energy: -34.586
flat angles P-C4'-P energy: -22.086
tors. eta vs tors. theta energy: -50.355
Dist. restrs. and SS energy: 0.014 (S_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: 313
Temperature: 1.200000
Total energy: -575.424238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.424238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.048650 (E_RNA)
where:
Base-Base interactions energy: -418.006
where: short stacking energy: -159.566
Base-Backbone interact. energy: -0.005
local terms energy: -160.211747
where:
bonds (distance) C4'-P energy: -29.162
bonds (distance) P-C4' energy: -24.577
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -24.097
tors. eta vs tors. theta energy: -51.019
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.174 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -572.864493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.864493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.683010 (E_RNA)
where:
Base-Base interactions energy: -424.956
where: short stacking energy: -164.355
Base-Backbone interact. energy: -0.123
local terms energy: -148.603310
where:
bonds (distance) C4'-P energy: -21.598
bonds (distance) P-C4' energy: -29.606
flat angles C4'-P-C4' energy: -26.873
flat angles P-C4'-P energy: -21.645
tors. eta vs tors. theta energy: -48.881
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: 4
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -509.336183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.336183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.230006 (E_RNA)
where:
Base-Base interactions energy: -373.150
where: short stacking energy: -138.553
Base-Backbone interact. energy: 1.151
local terms energy: -142.231119
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -24.602
flat angles C4'-P-C4' energy: -28.970
flat angles P-C4'-P energy: -23.567
tors. eta vs tors. theta energy: -39.308
Dist. restrs. and SS energy: 4.894 (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: 7
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -495.313962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.313962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.771077 (E_RNA)
where:
Base-Base interactions energy: -373.607
where: short stacking energy: -129.890
Base-Backbone interact. energy: -0.656
local terms energy: -123.457861
where:
bonds (distance) C4'-P energy: -24.563
bonds (distance) P-C4' energy: -25.105
flat angles C4'-P-C4' energy: -19.614
flat angles P-C4'-P energy: -16.739
tors. eta vs tors. theta energy: -37.437
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -617.712440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.712440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.973365 (E_RNA)
where:
Base-Base interactions energy: -448.145
where: short stacking energy: -172.631
Base-Backbone interact. energy: -0.000
local terms energy: -169.827737
where:
bonds (distance) C4'-P energy: -29.930
bonds (distance) P-C4' energy: -27.296
flat angles C4'-P-C4' energy: -34.770
flat angles P-C4'-P energy: -27.285
tors. eta vs tors. theta energy: -50.546
Dist. restrs. and SS energy: 0.261 (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: 5
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -601.017785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.017785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.391075 (E_RNA)
where:
Base-Base interactions energy: -424.797
where: short stacking energy: -160.591
Base-Backbone interact. energy: -0.302
local terms energy: -176.291357
where:
bonds (distance) C4'-P energy: -31.088
bonds (distance) P-C4' energy: -35.025
flat angles C4'-P-C4' energy: -34.133
flat angles P-C4'-P energy: -24.730
tors. eta vs tors. theta energy: -51.317
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -600.481584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.481584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.778735 (E_RNA)
where:
Base-Base interactions energy: -439.004
where: short stacking energy: -169.676
Base-Backbone interact. energy: -0.004
local terms energy: -161.770537
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -22.099
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -29.366
tors. eta vs tors. theta energy: -52.654
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -592.044863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.044863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.301018 (E_RNA)
where:
Base-Base interactions energy: -445.414
where: short stacking energy: -171.046
Base-Backbone interact. energy: -0.158
local terms energy: -146.729053
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -28.707
flat angles C4'-P-C4' energy: -26.447
flat angles P-C4'-P energy: -20.488
tors. eta vs tors. theta energy: -47.812
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -574.101262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.101262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.242232 (E_RNA)
where:
Base-Base interactions energy: -428.169
where: short stacking energy: -163.953
Base-Backbone interact. energy: -0.589
local terms energy: -145.484495
where:
bonds (distance) C4'-P energy: -21.870
bonds (distance) P-C4' energy: -24.837
flat angles C4'-P-C4' energy: -25.888
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: -50.168
Dist. restrs. and SS energy: 0.141 (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: 10
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -585.936909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.936909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.474866 (E_RNA)
where:
Base-Base interactions energy: -428.745
where: short stacking energy: -168.060
Base-Backbone interact. energy: -0.291
local terms energy: -157.438881
where:
bonds (distance) C4'-P energy: -28.329
bonds (distance) P-C4' energy: -28.094
flat angles C4'-P-C4' energy: -31.434
flat angles P-C4'-P energy: -18.371
tors. eta vs tors. theta energy: -51.211
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: 1
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -569.864669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.864669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.204477 (E_RNA)
where:
Base-Base interactions energy: -418.422
where: short stacking energy: -156.148
Base-Backbone interact. energy: -0.002
local terms energy: -151.780087
where:
bonds (distance) C4'-P energy: -28.823
bonds (distance) P-C4' energy: -30.475
flat angles C4'-P-C4' energy: -30.213
flat angles P-C4'-P energy: -14.948
tors. eta vs tors. theta energy: -47.321
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -572.531651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.531651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.715449 (E_RNA)
where:
Base-Base interactions energy: -423.202
where: short stacking energy: -163.314
Base-Backbone interact. energy: -0.169
local terms energy: -150.395991
where:
bonds (distance) C4'-P energy: -19.608
bonds (distance) P-C4' energy: -26.697
flat angles C4'-P-C4' energy: -31.766
flat angles P-C4'-P energy: -23.480
tors. eta vs tors. theta energy: -48.845
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -512.441878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.441878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.870936 (E_RNA)
where:
Base-Base interactions energy: -385.195
where: short stacking energy: -138.192
Base-Backbone interact. energy: 1.399
local terms energy: -129.075335
where:
bonds (distance) C4'-P energy: -20.978
bonds (distance) P-C4' energy: -21.324
flat angles C4'-P-C4' energy: -29.253
flat angles P-C4'-P energy: -20.055
tors. eta vs tors. theta energy: -37.466
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: 10, replica: 7
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -461.813525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.813525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.541038 (E_RNA)
where:
Base-Base interactions energy: -347.314
where: short stacking energy: -129.343
Base-Backbone interact. energy: 2.797
local terms energy: -124.120221
where:
bonds (distance) C4'-P energy: -20.559
bonds (distance) P-C4' energy: -20.970
flat angles C4'-P-C4' energy: -25.795
flat angles P-C4'-P energy: -18.458
tors. eta vs tors. theta energy: -38.338
Dist. restrs. and SS energy: 3.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.096 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -602.700750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.700750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.794657 (E_RNA)
where:
Base-Base interactions energy: -441.610
where: short stacking energy: -165.414
Base-Backbone interact. energy: -0.001
local terms energy: -161.183949
where:
bonds (distance) C4'-P energy: -27.192
bonds (distance) P-C4' energy: -26.081
flat angles C4'-P-C4' energy: -34.668
flat angles P-C4'-P energy: -22.655
tors. eta vs tors. theta energy: -50.587
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: 2, replica: 5
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -605.017465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.017465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.202733 (E_RNA)
where:
Base-Base interactions energy: -444.970
where: short stacking energy: -172.245
Base-Backbone interact. energy: -0.013
local terms energy: -160.220510
where:
bonds (distance) C4'-P energy: -23.553
bonds (distance) P-C4' energy: -26.620
flat angles C4'-P-C4' energy: -33.741
flat angles P-C4'-P energy: -25.994
tors. eta vs tors. theta energy: -50.312
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -597.871603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.871603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.253768 (E_RNA)
where:
Base-Base interactions energy: -442.418
where: short stacking energy: -165.391
Base-Backbone interact. energy: -0.000
local terms energy: -155.835537
where:
bonds (distance) C4'-P energy: -21.684
bonds (distance) P-C4' energy: -27.462
flat angles C4'-P-C4' energy: -35.494
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -50.482
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -596.273619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.273619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.703023 (E_RNA)
where:
Base-Base interactions energy: -440.024
where: short stacking energy: -170.594
Base-Backbone interact. energy: -0.001
local terms energy: -156.678297
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -27.233
flat angles C4'-P-C4' energy: -33.135
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -49.701
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -587.337769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.337769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.510145 (E_RNA)
where:
Base-Base interactions energy: -437.358
where: short stacking energy: -163.907
Base-Backbone interact. energy: -0.001
local terms energy: -150.151008
where:
bonds (distance) C4'-P energy: -23.199
bonds (distance) P-C4' energy: -22.631
flat angles C4'-P-C4' energy: -32.154
flat angles P-C4'-P energy: -21.864
tors. eta vs tors. theta energy: -50.303
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -576.674546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.674546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.868447 (E_RNA)
where:
Base-Base interactions energy: -427.468
where: short stacking energy: -167.162
Base-Backbone interact. energy: -0.240
local terms energy: -149.160988
where:
bonds (distance) C4'-P energy: -24.206
bonds (distance) P-C4' energy: -25.179
flat angles C4'-P-C4' energy: -28.313
flat angles P-C4'-P energy: -20.080
tors. eta vs tors. theta energy: -51.383
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -570.877420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.877420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.408754 (E_RNA)
where:
Base-Base interactions energy: -420.118
where: short stacking energy: -159.857
Base-Backbone interact. energy: -0.005
local terms energy: -151.285784
where:
bonds (distance) C4'-P energy: -25.609
bonds (distance) P-C4' energy: -24.690
flat angles C4'-P-C4' energy: -30.571
flat angles P-C4'-P energy: -22.088
tors. eta vs tors. theta energy: -48.328
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -575.540293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.540293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.040500 (E_RNA)
where:
Base-Base interactions energy: -425.157
where: short stacking energy: -166.836
Base-Backbone interact. energy: -0.000
local terms energy: -151.485020
where:
bonds (distance) C4'-P energy: -23.407
bonds (distance) P-C4' energy: -25.299
flat angles C4'-P-C4' energy: -31.645
flat angles P-C4'-P energy: -22.319
tors. eta vs tors. theta energy: -48.815
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -511.632794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.632794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.406235 (E_RNA)
where:
Base-Base interactions energy: -375.170
where: short stacking energy: -136.247
Base-Backbone interact. energy: -0.546
local terms energy: -136.689974
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -23.867
flat angles C4'-P-C4' energy: -26.610
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -36.991
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: 7
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -483.643435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.643435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.239825 (E_RNA)
where:
Base-Base interactions energy: -380.232
where: short stacking energy: -139.127
Base-Backbone interact. energy: -0.487
local terms energy: -108.146878
where:
bonds (distance) C4'-P energy: -20.476
bonds (distance) P-C4' energy: -19.619
flat angles C4'-P-C4' energy: -25.616
flat angles P-C4'-P energy: -6.279
tors. eta vs tors. theta energy: -36.158
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.627 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -617.658772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.658772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.760050 (E_RNA)
where:
Base-Base interactions energy: -449.106
where: short stacking energy: -173.320
Base-Backbone interact. energy: -0.003
local terms energy: -168.652002
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -29.463
flat angles C4'-P-C4' energy: -35.079
flat angles P-C4'-P energy: -25.146
tors. eta vs tors. theta energy: -51.667
Dist. restrs. and SS energy: 0.101 (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: 5
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -612.393107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.393107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.543272 (E_RNA)
where:
Base-Base interactions energy: -452.675
where: short stacking energy: -174.368
Base-Backbone interact. energy: -0.042
local terms energy: -159.826571
where:
bonds (distance) C4'-P energy: -21.813
bonds (distance) P-C4' energy: -28.181
flat angles C4'-P-C4' energy: -34.675
flat angles P-C4'-P energy: -24.896
tors. eta vs tors. theta energy: -50.262
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -603.529357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.529357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.802385 (E_RNA)
where:
Base-Base interactions energy: -444.054
where: short stacking energy: -173.233
Base-Backbone interact. energy: -0.000
local terms energy: -159.748390
where:
bonds (distance) C4'-P energy: -23.655
bonds (distance) P-C4' energy: -35.201
flat angles C4'-P-C4' energy: -31.194
flat angles P-C4'-P energy: -22.912
tors. eta vs tors. theta energy: -46.787
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -584.840683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.840683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.937627 (E_RNA)
where:
Base-Base interactions energy: -438.383
where: short stacking energy: -171.576
Base-Backbone interact. energy: -0.004
local terms energy: -146.550828
where:
bonds (distance) C4'-P energy: -23.957
bonds (distance) P-C4' energy: -22.513
flat angles C4'-P-C4' energy: -30.319
flat angles P-C4'-P energy: -20.538
tors. eta vs tors. theta energy: -49.224
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -581.593598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.593598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.098766 (E_RNA)
where:
Base-Base interactions energy: -438.213
where: short stacking energy: -163.615
Base-Backbone interact. energy: -0.001
local terms energy: -143.884570
where:
bonds (distance) C4'-P energy: -23.727
bonds (distance) P-C4' energy: -21.350
flat angles C4'-P-C4' energy: -28.225
flat angles P-C4'-P energy: -22.381
tors. eta vs tors. theta energy: -48.202
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: 6, replica: 8
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -571.208907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.208907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.468434 (E_RNA)
where:
Base-Base interactions energy: -428.741
where: short stacking energy: -163.692
Base-Backbone interact. energy: -0.001
local terms energy: -142.726162
where:
bonds (distance) C4'-P energy: -20.558
bonds (distance) P-C4' energy: -23.877
flat angles C4'-P-C4' energy: -27.923
flat angles P-C4'-P energy: -21.024
tors. eta vs tors. theta energy: -49.344
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -580.518755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.518755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.769641 (E_RNA)
where:
Base-Base interactions energy: -431.595
where: short stacking energy: -162.930
Base-Backbone interact. energy: -0.001
local terms energy: -149.173757
where:
bonds (distance) C4'-P energy: -22.692
bonds (distance) P-C4' energy: -27.194
flat angles C4'-P-C4' energy: -28.653
flat angles P-C4'-P energy: -20.209
tors. eta vs tors. theta energy: -50.426
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -570.787320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.787320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.075723 (E_RNA)
where:
Base-Base interactions energy: -422.953
where: short stacking energy: -159.670
Base-Backbone interact. energy: 1.135
local terms energy: -149.257405
where:
bonds (distance) C4'-P energy: -21.992
bonds (distance) P-C4' energy: -22.555
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -23.077
tors. eta vs tors. theta energy: -49.542
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -507.112606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.112606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.260572 (E_RNA)
where:
Base-Base interactions energy: -372.524
where: short stacking energy: -134.293
Base-Backbone interact. energy: -1.013
local terms energy: -138.027492
where:
bonds (distance) C4'-P energy: -22.456
bonds (distance) P-C4' energy: -29.126
flat angles C4'-P-C4' energy: -28.288
flat angles P-C4'-P energy: -24.920
tors. eta vs tors. theta energy: -33.238
Dist. restrs. and SS energy: 4.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -501.285609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.285609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.867425 (E_RNA)
where:
Base-Base interactions energy: -382.824
where: short stacking energy: -133.991
Base-Backbone interact. energy: -1.104
local terms energy: -117.939301
where:
bonds (distance) C4'-P energy: -23.681
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -22.309
flat angles P-C4'-P energy: -16.687
tors. eta vs tors. theta energy: -34.882
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: 1, replica: 2
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -610.698583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.698583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.832871 (E_RNA)
where:
Base-Base interactions energy: -450.191
where: short stacking energy: -173.382
Base-Backbone interact. energy: -0.001
local terms energy: -160.641586
where:
bonds (distance) C4'-P energy: -25.048
bonds (distance) P-C4' energy: -26.156
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -25.511
tors. eta vs tors. theta energy: -51.085
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -613.362743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.362743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.741188 (E_RNA)
where:
Base-Base interactions energy: -444.654
where: short stacking energy: -168.145
Base-Backbone interact. energy: -0.000
local terms energy: -169.087086
where:
bonds (distance) C4'-P energy: -32.407
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -32.544
flat angles P-C4'-P energy: -24.227
tors. eta vs tors. theta energy: -49.792
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -600.225195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.225195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.457870 (E_RNA)
where:
Base-Base interactions energy: -435.152
where: short stacking energy: -166.269
Base-Backbone interact. energy: -0.338
local terms energy: -164.968062
where:
bonds (distance) C4'-P energy: -25.199
bonds (distance) P-C4' energy: -34.397
flat angles C4'-P-C4' energy: -31.501
flat angles P-C4'-P energy: -25.933
tors. eta vs tors. theta energy: -47.938
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -598.134743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.134743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.648246 (E_RNA)
where:
Base-Base interactions energy: -429.659
where: short stacking energy: -169.960
Base-Backbone interact. energy: -0.151
local terms energy: -168.838057
where:
bonds (distance) C4'-P energy: -32.026
bonds (distance) P-C4' energy: -27.702
flat angles C4'-P-C4' energy: -33.713
flat angles P-C4'-P energy: -26.499
tors. eta vs tors. theta energy: -48.897
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: 1
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -587.948598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.948598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.293947 (E_RNA)
where:
Base-Base interactions energy: -431.470
where: short stacking energy: -162.784
Base-Backbone interact. energy: -0.037
local terms energy: -156.787742
where:
bonds (distance) C4'-P energy: -26.389
bonds (distance) P-C4' energy: -28.763
flat angles C4'-P-C4' energy: -27.242
flat angles P-C4'-P energy: -24.354
tors. eta vs tors. theta energy: -50.040
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: 6, replica: 10
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -579.726866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.726866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.144190 (E_RNA)
where:
Base-Base interactions energy: -421.474
where: short stacking energy: -158.936
Base-Backbone interact. energy: -0.130
local terms energy: -158.540292
where:
bonds (distance) C4'-P energy: -26.637
bonds (distance) P-C4' energy: -26.244
flat angles C4'-P-C4' energy: -35.441
flat angles P-C4'-P energy: -21.345
tors. eta vs tors. theta energy: -48.874
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -573.550549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.550549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.739400 (E_RNA)
where:
Base-Base interactions energy: -429.424
where: short stacking energy: -160.964
Base-Backbone interact. energy: -0.020
local terms energy: -144.295640
where:
bonds (distance) C4'-P energy: -30.803
bonds (distance) P-C4' energy: -23.007
flat angles C4'-P-C4' energy: -27.011
flat angles P-C4'-P energy: -16.807
tors. eta vs tors. theta energy: -46.668
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -567.271859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.271859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.756491 (E_RNA)
where:
Base-Base interactions energy: -420.846
where: short stacking energy: -160.106
Base-Backbone interact. energy: -0.001
local terms energy: -146.909118
where:
bonds (distance) C4'-P energy: -28.182
bonds (distance) P-C4' energy: -17.575
flat angles C4'-P-C4' energy: -30.148
flat angles P-C4'-P energy: -23.008
tors. eta vs tors. theta energy: -47.996
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -496.601552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.601552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.961127 (E_RNA)
where:
Base-Base interactions energy: -372.916
where: short stacking energy: -135.893
Base-Backbone interact. energy: 0.115
local terms energy: -128.388434
where:
bonds (distance) C4'-P energy: -22.217
bonds (distance) P-C4' energy: -23.643
flat angles C4'-P-C4' energy: -28.496
flat angles P-C4'-P energy: -15.052
tors. eta vs tors. theta energy: -38.979
Dist. restrs. and SS energy: 4.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -495.572820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.572820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.505019 (E_RNA)
where:
Base-Base interactions energy: -361.192
where: short stacking energy: -125.065
Base-Backbone interact. energy: 4.098
local terms energy: -139.410343
where:
bonds (distance) C4'-P energy: -27.505
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -29.880
flat angles P-C4'-P energy: -16.620
tors. eta vs tors. theta energy: -38.101
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: 2
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -618.085147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.085147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.137265 (E_RNA)
where:
Base-Base interactions energy: -449.957
where: short stacking energy: -171.599
Base-Backbone interact. energy: -0.119
local terms energy: -168.060749
where:
bonds (distance) C4'-P energy: -27.479
bonds (distance) P-C4' energy: -30.225
flat angles C4'-P-C4' energy: -34.558
flat angles P-C4'-P energy: -25.892
tors. eta vs tors. theta energy: -49.906
Dist. restrs. and SS energy: 0.052 (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: 5
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -611.505696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.505696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.886465 (E_RNA)
where:
Base-Base interactions energy: -452.195
where: short stacking energy: -167.772
Base-Backbone interact. energy: -0.122
local terms energy: -159.569359
where:
bonds (distance) C4'-P energy: -23.558
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -32.782
flat angles P-C4'-P energy: -24.377
tors. eta vs tors. theta energy: -50.348
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -606.870985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.870985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.142090 (E_RNA)
where:
Base-Base interactions energy: -449.335
where: short stacking energy: -174.757
Base-Backbone interact. energy: -0.320
local terms energy: -157.486409
where:
bonds (distance) C4'-P energy: -25.672
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -50.791
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -592.025808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.025808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.480755 (E_RNA)
where:
Base-Base interactions energy: -435.200
where: short stacking energy: -168.234
Base-Backbone interact. energy: -0.079
local terms energy: -157.201765
where:
bonds (distance) C4'-P energy: -28.760
bonds (distance) P-C4' energy: -29.743
flat angles C4'-P-C4' energy: -30.028
flat angles P-C4'-P energy: -19.173
tors. eta vs tors. theta energy: -49.497
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -576.104393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.104393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.695176 (E_RNA)
where:
Base-Base interactions energy: -423.686
where: short stacking energy: -162.236
Base-Backbone interact. energy: -0.003
local terms energy: -153.006594
where:
bonds (distance) C4'-P energy: -27.350
bonds (distance) P-C4' energy: -20.763
flat angles C4'-P-C4' energy: -31.414
flat angles P-C4'-P energy: -26.797
tors. eta vs tors. theta energy: -46.683
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: 6, replica: 10
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -584.491620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.491620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.621404 (E_RNA)
where:
Base-Base interactions energy: -433.519
where: short stacking energy: -165.779
Base-Backbone interact. energy: -0.002
local terms energy: -151.100801
where:
bonds (distance) C4'-P energy: -26.743
bonds (distance) P-C4' energy: -29.091
flat angles C4'-P-C4' energy: -27.210
flat angles P-C4'-P energy: -17.649
tors. eta vs tors. theta energy: -50.407
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -577.787124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.787124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.981404 (E_RNA)
where:
Base-Base interactions energy: -422.473
where: short stacking energy: -160.758
Base-Backbone interact. energy: -0.290
local terms energy: -155.218947
where:
bonds (distance) C4'-P energy: -22.653
bonds (distance) P-C4' energy: -29.336
flat angles C4'-P-C4' energy: -33.117
flat angles P-C4'-P energy: -21.180
tors. eta vs tors. theta energy: -48.934
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -566.255506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.255506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.348499 (E_RNA)
where:
Base-Base interactions energy: -411.379
where: short stacking energy: -156.005
Base-Backbone interact. energy: -0.789
local terms energy: -154.728637
where:
bonds (distance) C4'-P energy: -30.482
bonds (distance) P-C4' energy: -28.171
flat angles C4'-P-C4' energy: -28.543
flat angles P-C4'-P energy: -19.010
tors. eta vs tors. theta energy: -48.522
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -512.666947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.666947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.432906 (E_RNA)
where:
Base-Base interactions energy: -391.795
where: short stacking energy: -147.718
Base-Backbone interact. energy: 1.053
local terms energy: -122.691061
where:
bonds (distance) C4'-P energy: -23.050
bonds (distance) P-C4' energy: -14.559
flat angles C4'-P-C4' energy: -25.672
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -36.535
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -490.238435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.238435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.350102 (E_RNA)
where:
Base-Base interactions energy: -370.621
where: short stacking energy: -131.986
Base-Backbone interact. energy: 0.036
local terms energy: -119.765546
where:
bonds (distance) C4'-P energy: -18.212
bonds (distance) P-C4' energy: -18.021
flat angles C4'-P-C4' energy: -28.287
flat angles P-C4'-P energy: -15.366
tors. eta vs tors. theta energy: -39.879
Dist. restrs. and SS energy: 0.112 (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: 2
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -614.563423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.563423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.791016 (E_RNA)
where:
Base-Base interactions energy: -441.442
where: short stacking energy: -170.878
Base-Backbone interact. energy: -0.000
local terms energy: -173.348549
where:
bonds (distance) C4'-P energy: -30.892
bonds (distance) P-C4' energy: -30.008
flat angles C4'-P-C4' energy: -37.124
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -51.816
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -608.963960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.963960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.021249 (E_RNA)
where:
Base-Base interactions energy: -444.044
where: short stacking energy: -167.904
Base-Backbone interact. energy: -0.001
local terms energy: -164.975705
where:
bonds (distance) C4'-P energy: -26.774
bonds (distance) P-C4' energy: -30.849
flat angles C4'-P-C4' energy: -33.908
flat angles P-C4'-P energy: -25.162
tors. eta vs tors. theta energy: -48.282
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -594.276162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.276162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.756534 (E_RNA)
where:
Base-Base interactions energy: -437.091
where: short stacking energy: -162.753
Base-Backbone interact. energy: 1.028
local terms energy: -158.693354
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -29.136
flat angles C4'-P-C4' energy: -34.010
flat angles P-C4'-P energy: -19.892
tors. eta vs tors. theta energy: -49.970
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: 4, replica: 1
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -582.450691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.450691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.500863 (E_RNA)
where:
Base-Base interactions energy: -435.607
where: short stacking energy: -164.605
Base-Backbone interact. energy: -0.002
local terms energy: -146.892022
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -26.542
flat angles C4'-P-C4' energy: -27.325
flat angles P-C4'-P energy: -15.449
tors. eta vs tors. theta energy: -50.195
Dist. restrs. and SS energy: 0.050 (S_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: 319
Temperature: 1.100000
Total energy: -579.026304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.026304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.180243 (E_RNA)
where:
Base-Base interactions energy: -441.110
where: short stacking energy: -161.595
Base-Backbone interact. energy: -0.001
local terms energy: -138.068688
where:
bonds (distance) C4'-P energy: -22.207
bonds (distance) P-C4' energy: -19.615
flat angles C4'-P-C4' energy: -27.825
flat angles P-C4'-P energy: -20.137
tors. eta vs tors. theta energy: -48.284
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -569.691231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.691231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.006802 (E_RNA)
where:
Base-Base interactions energy: -424.258
where: short stacking energy: -159.495
Base-Backbone interact. energy: -0.016
local terms energy: -145.733260
where:
bonds (distance) C4'-P energy: -25.713
bonds (distance) P-C4' energy: -25.742
flat angles C4'-P-C4' energy: -24.653
flat angles P-C4'-P energy: -19.768
tors. eta vs tors. theta energy: -49.857
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -574.499874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.499874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.831981 (E_RNA)
where:
Base-Base interactions energy: -426.909
where: short stacking energy: -165.163
Base-Backbone interact. energy: -0.001
local terms energy: -147.922042
where:
bonds (distance) C4'-P energy: -19.359
bonds (distance) P-C4' energy: -23.738
flat angles C4'-P-C4' energy: -34.128
flat angles P-C4'-P energy: -24.443
tors. eta vs tors. theta energy: -46.255
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -563.127632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.127632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.946520 (E_RNA)
where:
Base-Base interactions energy: -419.352
where: short stacking energy: -158.149
Base-Backbone interact. energy: -0.002
local terms energy: -144.958861
where:
bonds (distance) C4'-P energy: -22.831
bonds (distance) P-C4' energy: -23.847
flat angles C4'-P-C4' energy: -30.505
flat angles P-C4'-P energy: -21.726
tors. eta vs tors. theta energy: -46.050
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -513.378907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.378907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.427854 (E_RNA)
where:
Base-Base interactions energy: -388.840
where: short stacking energy: -142.044
Base-Backbone interact. energy: -0.346
local terms energy: -125.242205
where:
bonds (distance) C4'-P energy: -20.803
bonds (distance) P-C4' energy: -19.077
flat angles C4'-P-C4' energy: -28.640
flat angles P-C4'-P energy: -17.627
tors. eta vs tors. theta energy: -39.096
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: 10, replica: 7
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -478.328147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.328147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.065736 (E_RNA)
where:
Base-Base interactions energy: -348.098
where: short stacking energy: -120.757
Base-Backbone interact. energy: 2.048
local terms energy: -138.015503
where:
bonds (distance) C4'-P energy: -26.628
bonds (distance) P-C4' energy: -23.929
flat angles C4'-P-C4' energy: -26.579
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -37.370
Dist. restrs. and SS energy: 5.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -618.868378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.868378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.976400 (E_RNA)
where:
Base-Base interactions energy: -449.763
where: short stacking energy: -169.781
Base-Backbone interact. energy: -0.001
local terms energy: -169.212431
where:
bonds (distance) C4'-P energy: -31.062
bonds (distance) P-C4' energy: -31.033
flat angles C4'-P-C4' energy: -30.407
flat angles P-C4'-P energy: -25.955
tors. eta vs tors. theta energy: -50.755
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -613.631141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.631141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.792274 (E_RNA)
where:
Base-Base interactions energy: -446.680
where: short stacking energy: -168.127
Base-Backbone interact. energy: -0.293
local terms energy: -166.819225
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -28.117
flat angles C4'-P-C4' energy: -34.652
flat angles P-C4'-P energy: -28.112
tors. eta vs tors. theta energy: -47.993
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -606.345994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.345994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.509526 (E_RNA)
where:
Base-Base interactions energy: -441.314
where: short stacking energy: -170.657
Base-Backbone interact. energy: -0.766
local terms energy: -164.429346
where:
bonds (distance) C4'-P energy: -24.604
bonds (distance) P-C4' energy: -32.857
flat angles C4'-P-C4' energy: -34.069
flat angles P-C4'-P energy: -25.595
tors. eta vs tors. theta energy: -47.304
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -588.839264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.839264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.053310 (E_RNA)
where:
Base-Base interactions energy: -429.518
where: short stacking energy: -163.359
Base-Backbone interact. energy: -0.003
local terms energy: -159.649097
where:
bonds (distance) C4'-P energy: -26.384
bonds (distance) P-C4' energy: -28.072
flat angles C4'-P-C4' energy: -33.294
flat angles P-C4'-P energy: -22.197
tors. eta vs tors. theta energy: -49.702
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -587.869860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.869860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.075551 (E_RNA)
where:
Base-Base interactions energy: -433.394
where: short stacking energy: -165.958
Base-Backbone interact. energy: -0.000
local terms energy: -154.681192
where:
bonds (distance) C4'-P energy: -27.277
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -32.845
flat angles P-C4'-P energy: -22.274
tors. eta vs tors. theta energy: -50.778
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: 6, replica: 9
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -575.658305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.658305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.942287 (E_RNA)
where:
Base-Base interactions energy: -428.669
where: short stacking energy: -166.790
Base-Backbone interact. energy: -0.004
local terms energy: -147.269305
where:
bonds (distance) C4'-P energy: -28.218
bonds (distance) P-C4' energy: -26.361
flat angles C4'-P-C4' energy: -25.078
flat angles P-C4'-P energy: -16.768
tors. eta vs tors. theta energy: -50.845
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -565.080969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.080969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.668378 (E_RNA)
where:
Base-Base interactions energy: -425.978
where: short stacking energy: -162.714
Base-Backbone interact. energy: -0.001
local terms energy: -141.824411
where:
bonds (distance) C4'-P energy: -23.461
bonds (distance) P-C4' energy: -23.801
flat angles C4'-P-C4' energy: -27.998
flat angles P-C4'-P energy: -19.675
tors. eta vs tors. theta energy: -46.889
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -560.809004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.809004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.013720 (E_RNA)
where:
Base-Base interactions energy: -419.521
where: short stacking energy: -157.630
Base-Backbone interact. energy: -0.025
local terms energy: -141.467724
where:
bonds (distance) C4'-P energy: -24.033
bonds (distance) P-C4' energy: -19.344
flat angles C4'-P-C4' energy: -33.560
flat angles P-C4'-P energy: -20.426
tors. eta vs tors. theta energy: -44.104
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -534.340825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.340825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.935897 (E_RNA)
where:
Base-Base interactions energy: -413.795
where: short stacking energy: -156.072
Base-Backbone interact. energy: 4.716
local terms energy: -125.856510
where:
bonds (distance) C4'-P energy: -17.011
bonds (distance) P-C4' energy: -24.193
flat angles C4'-P-C4' energy: -27.710
flat angles P-C4'-P energy: -18.897
tors. eta vs tors. theta energy: -38.046
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: 10, replica: 4
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -505.250273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.250273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.929224 (E_RNA)
where:
Base-Base interactions energy: -375.652
where: short stacking energy: -141.002
Base-Backbone interact. energy: -0.560
local terms energy: -129.717415
where:
bonds (distance) C4'-P energy: -23.581
bonds (distance) P-C4' energy: -26.756
flat angles C4'-P-C4' energy: -26.314
flat angles P-C4'-P energy: -14.404
tors. eta vs tors. theta energy: -38.662
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: 1, replica: 2
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -620.997711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.997711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.069379 (E_RNA)
where:
Base-Base interactions energy: -458.227
where: short stacking energy: -170.647
Base-Backbone interact. energy: -0.000
local terms energy: -162.841805
where:
bonds (distance) C4'-P energy: -20.244
bonds (distance) P-C4' energy: -32.418
flat angles C4'-P-C4' energy: -33.115
flat angles P-C4'-P energy: -26.805
tors. eta vs tors. theta energy: -50.261
Dist. restrs. and SS energy: 0.072 (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: 6
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -608.698488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.698488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.121848 (E_RNA)
where:
Base-Base interactions energy: -443.773
where: short stacking energy: -169.159
Base-Backbone interact. energy: -0.000
local terms energy: -165.348879
where:
bonds (distance) C4'-P energy: -33.286
bonds (distance) P-C4' energy: -28.024
flat angles C4'-P-C4' energy: -32.361
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -51.037
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -597.859149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.859149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.009029 (E_RNA)
where:
Base-Base interactions energy: -431.516
where: short stacking energy: -162.716
Base-Backbone interact. energy: -0.002
local terms energy: -166.490725
where:
bonds (distance) C4'-P energy: -29.501
bonds (distance) P-C4' energy: -30.309
flat angles C4'-P-C4' energy: -35.026
flat angles P-C4'-P energy: -22.991
tors. eta vs tors. theta energy: -48.664
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -587.940131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.940131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.044311 (E_RNA)
where:
Base-Base interactions energy: -426.640
where: short stacking energy: -159.445
Base-Backbone interact. energy: -0.248
local terms energy: -161.155753
where:
bonds (distance) C4'-P energy: -26.147
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -30.750
flat angles P-C4'-P energy: -24.256
tors. eta vs tors. theta energy: -50.211
Dist. restrs. and SS energy: 0.104 (S_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: 321
Temperature: 1.100000
Total energy: -577.514431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.514431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.178332 (E_RNA)
where:
Base-Base interactions energy: -421.253
where: short stacking energy: -159.097
Base-Backbone interact. energy: -0.001
local terms energy: -156.925191
where:
bonds (distance) C4'-P energy: -23.475
bonds (distance) P-C4' energy: -28.390
flat angles C4'-P-C4' energy: -32.887
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -49.933
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -583.220167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.220167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.451116 (E_RNA)
where:
Base-Base interactions energy: -425.548
where: short stacking energy: -161.346
Base-Backbone interact. energy: -0.000
local terms energy: -157.902774
where:
bonds (distance) C4'-P energy: -29.485
bonds (distance) P-C4' energy: -22.125
flat angles C4'-P-C4' energy: -33.288
flat angles P-C4'-P energy: -24.257
tors. eta vs tors. theta energy: -48.748
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: 7, replica: 9
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -567.453936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.453936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.745246 (E_RNA)
where:
Base-Base interactions energy: -420.064
where: short stacking energy: -158.330
Base-Backbone interact. energy: -0.003
local terms energy: -147.677948
where:
bonds (distance) C4'-P energy: -22.558
bonds (distance) P-C4' energy: -22.024
flat angles C4'-P-C4' energy: -31.663
flat angles P-C4'-P energy: -25.982
tors. eta vs tors. theta energy: -45.450
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -559.780810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.780810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.208013 (E_RNA)
where:
Base-Base interactions energy: -411.072
where: short stacking energy: -158.580
Base-Backbone interact. energy: -0.002
local terms energy: -149.134259
where:
bonds (distance) C4'-P energy: -20.099
bonds (distance) P-C4' energy: -29.634
flat angles C4'-P-C4' energy: -30.461
flat angles P-C4'-P energy: -21.046
tors. eta vs tors. theta energy: -47.894
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: 9, replica: 7
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -525.667540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.667540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.249680 (E_RNA)
where:
Base-Base interactions energy: -411.224
where: short stacking energy: -149.124
Base-Backbone interact. energy: 3.123
local terms energy: -118.148177
where:
bonds (distance) C4'-P energy: -20.736
bonds (distance) P-C4' energy: -16.404
flat angles C4'-P-C4' energy: -22.713
flat angles P-C4'-P energy: -18.538
tors. eta vs tors. theta energy: -39.757
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -480.463117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.463117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.827126 (E_RNA)
where:
Base-Base interactions energy: -372.803
where: short stacking energy: -140.931
Base-Backbone interact. energy: 2.780
local terms energy: -116.804202
where:
bonds (distance) C4'-P energy: -17.972
bonds (distance) P-C4' energy: -16.885
flat angles C4'-P-C4' energy: -25.940
flat angles P-C4'-P energy: -21.179
tors. eta vs tors. theta energy: -34.829
Dist. restrs. and SS energy: 6.364 (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: 2
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -615.213779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.213779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.606790 (E_RNA)
where:
Base-Base interactions energy: -448.254
where: short stacking energy: -174.018
Base-Backbone interact. energy: -0.290
local terms energy: -167.063193
where:
bonds (distance) C4'-P energy: -28.379
bonds (distance) P-C4' energy: -28.099
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -25.759
tors. eta vs tors. theta energy: -52.214
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: 2, replica: 6
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -623.114557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.114557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.256448 (E_RNA)
where:
Base-Base interactions energy: -455.303
where: short stacking energy: -173.087
Base-Backbone interact. energy: -0.007
local terms energy: -167.946661
where:
bonds (distance) C4'-P energy: -24.852
bonds (distance) P-C4' energy: -30.273
flat angles C4'-P-C4' energy: -33.286
flat angles P-C4'-P energy: -28.825
tors. eta vs tors. theta energy: -50.711
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: 3, replica: 5
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -599.801337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.801337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.035011 (E_RNA)
where:
Base-Base interactions energy: -437.578
where: short stacking energy: -169.965
Base-Backbone interact. energy: -0.160
local terms energy: -162.296715
where:
bonds (distance) C4'-P energy: -26.495
bonds (distance) P-C4' energy: -29.092
flat angles C4'-P-C4' energy: -32.174
flat angles P-C4'-P energy: -23.004
tors. eta vs tors. theta energy: -51.532
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -599.666912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.666912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.862710 (E_RNA)
where:
Base-Base interactions energy: -441.697
where: short stacking energy: -171.164
Base-Backbone interact. energy: -1.092
local terms energy: -157.073711
where:
bonds (distance) C4'-P energy: -24.418
bonds (distance) P-C4' energy: -28.930
flat angles C4'-P-C4' energy: -30.092
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -48.478
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -580.668390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.668390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.990121 (E_RNA)
where:
Base-Base interactions energy: -427.110
where: short stacking energy: -163.481
Base-Backbone interact. energy: -0.238
local terms energy: -153.641631
where:
bonds (distance) C4'-P energy: -20.284
bonds (distance) P-C4' energy: -25.568
flat angles C4'-P-C4' energy: -32.015
flat angles P-C4'-P energy: -26.486
tors. eta vs tors. theta energy: -49.289
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -571.941350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.941350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.420105 (E_RNA)
where:
Base-Base interactions energy: -429.057
where: short stacking energy: -163.150
Base-Backbone interact. energy: -0.007
local terms energy: -143.356021
where:
bonds (distance) C4'-P energy: -22.307
bonds (distance) P-C4' energy: -18.855
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -48.591
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: 7, replica: 10
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -556.946062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.946062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.553284 (E_RNA)
where:
Base-Base interactions energy: -421.657
where: short stacking energy: -162.012
Base-Backbone interact. energy: -0.813
local terms energy: -135.083392
where:
bonds (distance) C4'-P energy: -19.726
bonds (distance) P-C4' energy: -21.833
flat angles C4'-P-C4' energy: -25.783
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -47.441
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: 8, replica: 9
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -557.675497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.675497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.575438 (E_RNA)
where:
Base-Base interactions energy: -412.919
where: short stacking energy: -156.703
Base-Backbone interact. energy: -0.372
local terms energy: -145.578893
where:
bonds (distance) C4'-P energy: -25.113
bonds (distance) P-C4' energy: -21.426
flat angles C4'-P-C4' energy: -30.353
flat angles P-C4'-P energy: -22.163
tors. eta vs tors. theta energy: -46.524
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -513.456837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.456837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.018806 (E_RNA)
where:
Base-Base interactions energy: -387.098
where: short stacking energy: -139.500
Base-Backbone interact. energy: -0.517
local terms energy: -126.404649
where:
bonds (distance) C4'-P energy: -16.430
bonds (distance) P-C4' energy: -20.900
flat angles C4'-P-C4' energy: -29.978
flat angles P-C4'-P energy: -19.804
tors. eta vs tors. theta energy: -39.294
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: 4
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -471.774204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.774204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.709465 (E_RNA)
where:
Base-Base interactions energy: -354.527
where: short stacking energy: -130.796
Base-Backbone interact. energy: 2.549
local terms energy: -121.730783
where:
bonds (distance) C4'-P energy: -23.688
bonds (distance) P-C4' energy: -21.826
flat angles C4'-P-C4' energy: -22.196
flat angles P-C4'-P energy: -19.222
tors. eta vs tors. theta energy: -34.798
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: 1, replica: 2
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -618.074117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.074117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.166093 (E_RNA)
where:
Base-Base interactions energy: -448.606
where: short stacking energy: -170.780
Base-Backbone interact. energy: -0.000
local terms energy: -169.560051
where:
bonds (distance) C4'-P energy: -28.885
bonds (distance) P-C4' energy: -30.402
flat angles C4'-P-C4' energy: -32.120
flat angles P-C4'-P energy: -26.237
tors. eta vs tors. theta energy: -51.917
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -605.511108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.511108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.792065 (E_RNA)
where:
Base-Base interactions energy: -442.401
where: short stacking energy: -167.621
Base-Backbone interact. energy: -0.001
local terms energy: -163.390101
where:
bonds (distance) C4'-P energy: -20.485
bonds (distance) P-C4' energy: -34.649
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -25.954
tors. eta vs tors. theta energy: -51.571
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -595.356284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.356284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.378395 (E_RNA)
where:
Base-Base interactions energy: -437.275
where: short stacking energy: -167.034
Base-Backbone interact. energy: -0.003
local terms energy: -158.100017
where:
bonds (distance) C4'-P energy: -26.820
bonds (distance) P-C4' energy: -31.305
flat angles C4'-P-C4' energy: -30.216
flat angles P-C4'-P energy: -20.466
tors. eta vs tors. theta energy: -49.292
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -586.987163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.987163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.175643 (E_RNA)
where:
Base-Base interactions energy: -437.256
where: short stacking energy: -160.280
Base-Backbone interact. energy: -0.001
local terms energy: -149.919165
where:
bonds (distance) C4'-P energy: -20.076
bonds (distance) P-C4' energy: -29.002
flat angles C4'-P-C4' energy: -25.936
flat angles P-C4'-P energy: -26.320
tors. eta vs tors. theta energy: -48.586
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -584.973106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.973106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.082193 (E_RNA)
where:
Base-Base interactions energy: -436.189
where: short stacking energy: -169.693
Base-Backbone interact. energy: -0.001
local terms energy: -148.892401
where:
bonds (distance) C4'-P energy: -17.367
bonds (distance) P-C4' energy: -30.830
flat angles C4'-P-C4' energy: -27.447
flat angles P-C4'-P energy: -23.619
tors. eta vs tors. theta energy: -49.630
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -567.559760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.559760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.869629 (E_RNA)
where:
Base-Base interactions energy: -435.632
where: short stacking energy: -163.934
Base-Backbone interact. energy: -0.018
local terms energy: -132.219114
where:
bonds (distance) C4'-P energy: -20.504
bonds (distance) P-C4' energy: -17.991
flat angles C4'-P-C4' energy: -29.306
flat angles P-C4'-P energy: -17.728
tors. eta vs tors. theta energy: -46.689
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: 7, replica: 10
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -573.734590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.734590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.065908 (E_RNA)
where:
Base-Base interactions energy: -424.196
where: short stacking energy: -158.029
Base-Backbone interact. energy: -0.002
local terms energy: -149.867529
where:
bonds (distance) C4'-P energy: -27.749
bonds (distance) P-C4' energy: -17.730
flat angles C4'-P-C4' energy: -32.983
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -47.889
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -575.689831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.689831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.839873 (E_RNA)
where:
Base-Base interactions energy: -419.586
where: short stacking energy: -157.840
Base-Backbone interact. energy: -0.000
local terms energy: -156.989852
where:
bonds (distance) C4'-P energy: -26.698
bonds (distance) P-C4' energy: -30.875
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -19.959
tors. eta vs tors. theta energy: -50.363
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -523.370883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.370883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.662169 (E_RNA)
where:
Base-Base interactions energy: -391.993
where: short stacking energy: -138.604
Base-Backbone interact. energy: 4.994
local terms energy: -136.662773
where:
bonds (distance) C4'-P energy: -15.198
bonds (distance) P-C4' energy: -29.749
flat angles C4'-P-C4' energy: -26.892
flat angles P-C4'-P energy: -25.183
tors. eta vs tors. theta energy: -39.641
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -476.688250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.688250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.022919 (E_RNA)
where:
Base-Base interactions energy: -353.703
where: short stacking energy: -129.222
Base-Backbone interact. energy: -0.966
local terms energy: -123.354417
where:
bonds (distance) C4'-P energy: -24.971
bonds (distance) P-C4' energy: -13.420
flat angles C4'-P-C4' energy: -30.866
flat angles P-C4'-P energy: -20.511
tors. eta vs tors. theta energy: -33.587
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: 1, replica: 5
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -606.066846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.066846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.188680 (E_RNA)
where:
Base-Base interactions energy: -441.028
where: short stacking energy: -170.916
Base-Backbone interact. energy: -0.003
local terms energy: -165.290406
where:
bonds (distance) C4'-P energy: -28.837
bonds (distance) P-C4' energy: -27.189
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -26.923
tors. eta vs tors. theta energy: -50.094
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -610.697515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.697515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.774270 (E_RNA)
where:
Base-Base interactions energy: -448.116
where: short stacking energy: -168.873
Base-Backbone interact. energy: -0.000
local terms energy: -162.657959
where:
bonds (distance) C4'-P energy: -26.113
bonds (distance) P-C4' energy: -31.520
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -50.504
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -592.606344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.606344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.179080 (E_RNA)
where:
Base-Base interactions energy: -444.613
where: short stacking energy: -173.933
Base-Backbone interact. energy: -0.292
local terms energy: -148.273848
where:
bonds (distance) C4'-P energy: -23.784
bonds (distance) P-C4' energy: -18.570
flat angles C4'-P-C4' energy: -34.141
flat angles P-C4'-P energy: -22.454
tors. eta vs tors. theta energy: -49.326
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: 4, replica: 3
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -587.254418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.254418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.321628 (E_RNA)
where:
Base-Base interactions energy: -434.802
where: short stacking energy: -166.195
Base-Backbone interact. energy: -0.043
local terms energy: -152.476147
where:
bonds (distance) C4'-P energy: -24.772
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -32.407
flat angles P-C4'-P energy: -17.964
tors. eta vs tors. theta energy: -47.402
Dist. restrs. and SS energy: 0.067 (S_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: 324
Temperature: 1.100000
Total energy: -585.063997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.063997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.394757 (E_RNA)
where:
Base-Base interactions energy: -427.186
where: short stacking energy: -164.364
Base-Backbone interact. energy: -0.001
local terms energy: -158.208177
where:
bonds (distance) C4'-P energy: -22.537
bonds (distance) P-C4' energy: -28.850
flat angles C4'-P-C4' energy: -33.253
flat angles P-C4'-P energy: -25.532
tors. eta vs tors. theta energy: -48.035
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -581.081551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.081551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.366626 (E_RNA)
where:
Base-Base interactions energy: -441.792
where: short stacking energy: -169.180
Base-Backbone interact. energy: -0.044
local terms energy: -139.530127
where:
bonds (distance) C4'-P energy: -17.105
bonds (distance) P-C4' energy: -27.266
flat angles C4'-P-C4' energy: -28.182
flat angles P-C4'-P energy: -17.215
tors. eta vs tors. theta energy: -49.762
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -574.761955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.761955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.230146 (E_RNA)
where:
Base-Base interactions energy: -426.612
where: short stacking energy: -164.060
Base-Backbone interact. energy: 0.288
local terms energy: -148.905876
where:
bonds (distance) C4'-P energy: -20.311
bonds (distance) P-C4' energy: -23.476
flat angles C4'-P-C4' energy: -30.823
flat angles P-C4'-P energy: -25.848
tors. eta vs tors. theta energy: -48.448
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -565.423215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.423215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.726284 (E_RNA)
where:
Base-Base interactions energy: -410.686
where: short stacking energy: -152.601
Base-Backbone interact. energy: -0.911
local terms energy: -154.129026
where:
bonds (distance) C4'-P energy: -23.324
bonds (distance) P-C4' energy: -19.425
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -28.515
tors. eta vs tors. theta energy: -51.325
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -533.409109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.409109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.334426 (E_RNA)
where:
Base-Base interactions energy: -401.774
where: short stacking energy: -152.015
Base-Backbone interact. energy: 2.824
local terms energy: -135.384742
where:
bonds (distance) C4'-P energy: -15.530
bonds (distance) P-C4' energy: -27.232
flat angles C4'-P-C4' energy: -28.995
flat angles P-C4'-P energy: -22.773
tors. eta vs tors. theta energy: -40.855
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: 10, replica: 4
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -497.437988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.437988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.632772 (E_RNA)
where:
Base-Base interactions energy: -366.328
where: short stacking energy: -136.411
Base-Backbone interact. energy: 0.353
local terms energy: -133.658053
where:
bonds (distance) C4'-P energy: -23.290
bonds (distance) P-C4' energy: -23.962
flat angles C4'-P-C4' energy: -29.858
flat angles P-C4'-P energy: -18.384
tors. eta vs tors. theta energy: -38.165
Dist. restrs. and SS energy: 2.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -603.593618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.593618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.640616 (E_RNA)
where:
Base-Base interactions energy: -444.263
where: short stacking energy: -169.507
Base-Backbone interact. energy: -0.001
local terms energy: -159.620067
where:
bonds (distance) C4'-P energy: -26.409
bonds (distance) P-C4' energy: -26.673
flat angles C4'-P-C4' energy: -29.816
flat angles P-C4'-P energy: -27.269
tors. eta vs tors. theta energy: -49.453
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -605.270755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.270755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.467603 (E_RNA)
where:
Base-Base interactions energy: -446.277
where: short stacking energy: -172.438
Base-Backbone interact. energy: -0.362
local terms energy: -158.828860
where:
bonds (distance) C4'-P energy: -24.460
bonds (distance) P-C4' energy: -22.204
flat angles C4'-P-C4' energy: -34.990
flat angles P-C4'-P energy: -25.827
tors. eta vs tors. theta energy: -51.349
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -601.403154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.403154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.520248 (E_RNA)
where:
Base-Base interactions energy: -438.351
where: short stacking energy: -165.814
Base-Backbone interact. energy: -0.041
local terms energy: -163.128191
where:
bonds (distance) C4'-P energy: -24.182
bonds (distance) P-C4' energy: -29.486
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -27.503
tors. eta vs tors. theta energy: -50.012
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -590.294242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.294242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.650108 (E_RNA)
where:
Base-Base interactions energy: -432.304
where: short stacking energy: -160.105
Base-Backbone interact. energy: -0.003
local terms energy: -158.342634
where:
bonds (distance) C4'-P energy: -27.031
bonds (distance) P-C4' energy: -28.526
flat angles C4'-P-C4' energy: -31.618
flat angles P-C4'-P energy: -22.454
tors. eta vs tors. theta energy: -48.714
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -588.776095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.776095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.361442 (E_RNA)
where:
Base-Base interactions energy: -429.997
where: short stacking energy: -169.610
Base-Backbone interact. energy: -0.640
local terms energy: -158.724312
where:
bonds (distance) C4'-P energy: -27.766
bonds (distance) P-C4' energy: -24.392
flat angles C4'-P-C4' energy: -34.479
flat angles P-C4'-P energy: -24.790
tors. eta vs tors. theta energy: -47.297
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -581.949052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.949052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.000006 (E_RNA)
where:
Base-Base interactions energy: -423.936
where: short stacking energy: -158.541
Base-Backbone interact. energy: -0.001
local terms energy: -158.063065
where:
bonds (distance) C4'-P energy: -25.796
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -31.816
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -50.256
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -564.208784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.208784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.412386 (E_RNA)
where:
Base-Base interactions energy: -422.421
where: short stacking energy: -157.815
Base-Backbone interact. energy: -0.017
local terms energy: -141.973706
where:
bonds (distance) C4'-P energy: -19.629
bonds (distance) P-C4' energy: -25.907
flat angles C4'-P-C4' energy: -29.433
flat angles P-C4'-P energy: -19.073
tors. eta vs tors. theta energy: -47.932
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -566.525139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.525139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.922908 (E_RNA)
where:
Base-Base interactions energy: -423.029
where: short stacking energy: -164.028
Base-Backbone interact. energy: -0.002
local terms energy: -143.891489
where:
bonds (distance) C4'-P energy: -21.104
bonds (distance) P-C4' energy: -18.448
flat angles C4'-P-C4' energy: -34.246
flat angles P-C4'-P energy: -19.818
tors. eta vs tors. theta energy: -50.275
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -537.215025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.215025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.461288 (E_RNA)
where:
Base-Base interactions energy: -412.706
where: short stacking energy: -151.869
Base-Backbone interact. energy: 0.924
local terms energy: -125.679293
where:
bonds (distance) C4'-P energy: -22.074
bonds (distance) P-C4' energy: -22.229
flat angles C4'-P-C4' energy: -27.539
flat angles P-C4'-P energy: -15.909
tors. eta vs tors. theta energy: -37.928
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -487.476380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.476380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.740817 (E_RNA)
where:
Base-Base interactions energy: -376.724
where: short stacking energy: -134.825
Base-Backbone interact. energy: -0.891
local terms energy: -112.125313
where:
bonds (distance) C4'-P energy: -14.655
bonds (distance) P-C4' energy: -15.661
flat angles C4'-P-C4' energy: -29.805
flat angles P-C4'-P energy: -16.299
tors. eta vs tors. theta energy: -35.706
Dist. restrs. and SS energy: 2.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -612.851958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.851958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.923197 (E_RNA)
where:
Base-Base interactions energy: -447.623
where: short stacking energy: -169.271
Base-Backbone interact. energy: -0.000
local terms energy: -165.299856
where:
bonds (distance) C4'-P energy: -23.400
bonds (distance) P-C4' energy: -30.640
flat angles C4'-P-C4' energy: -34.719
flat angles P-C4'-P energy: -28.215
tors. eta vs tors. theta energy: -48.325
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -606.385849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.385849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.586365 (E_RNA)
where:
Base-Base interactions energy: -442.666
where: short stacking energy: -167.673
Base-Backbone interact. energy: -0.001
local terms energy: -163.919539
where:
bonds (distance) C4'-P energy: -32.524
bonds (distance) P-C4' energy: -25.379
flat angles C4'-P-C4' energy: -33.179
flat angles P-C4'-P energy: -23.770
tors. eta vs tors. theta energy: -49.067
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -602.074476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.074476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.402310 (E_RNA)
where:
Base-Base interactions energy: -432.115
where: short stacking energy: -160.716
Base-Backbone interact. energy: -0.158
local terms energy: -170.129257
where:
bonds (distance) C4'-P energy: -32.621
bonds (distance) P-C4' energy: -29.640
flat angles C4'-P-C4' energy: -34.152
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -51.527
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -593.904215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.904215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.086268 (E_RNA)
where:
Base-Base interactions energy: -443.311
where: short stacking energy: -168.385
Base-Backbone interact. energy: -0.006
local terms energy: -150.768964
where:
bonds (distance) C4'-P energy: -22.499
bonds (distance) P-C4' energy: -30.583
flat angles C4'-P-C4' energy: -30.581
flat angles P-C4'-P energy: -21.223
tors. eta vs tors. theta energy: -45.883
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -591.277628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.277628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.630035 (E_RNA)
where:
Base-Base interactions energy: -437.489
where: short stacking energy: -168.855
Base-Backbone interact. energy: -0.041
local terms energy: -154.099357
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -29.984
flat angles P-C4'-P energy: -24.048
tors. eta vs tors. theta energy: -48.077
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -586.217514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.217514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.434924 (E_RNA)
where:
Base-Base interactions energy: -437.548
where: short stacking energy: -168.792
Base-Backbone interact. energy: -0.122
local terms energy: -148.764990
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -22.038
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -21.942
tors. eta vs tors. theta energy: -48.934
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -563.151343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.151343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.512311 (E_RNA)
where:
Base-Base interactions energy: -416.981
where: short stacking energy: -159.594
Base-Backbone interact. energy: -0.042
local terms energy: -146.489944
where:
bonds (distance) C4'-P energy: -22.097
bonds (distance) P-C4' energy: -21.779
flat angles C4'-P-C4' energy: -32.488
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -47.140
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -569.842801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.842801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.398235 (E_RNA)
where:
Base-Base interactions energy: -424.506
where: short stacking energy: -163.115
Base-Backbone interact. energy: -0.000
local terms energy: -145.891916
where:
bonds (distance) C4'-P energy: -23.484
bonds (distance) P-C4' energy: -20.601
flat angles C4'-P-C4' energy: -29.530
flat angles P-C4'-P energy: -23.743
tors. eta vs tors. theta energy: -48.535
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: 9, replica: 4
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -503.190278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.190278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.820192 (E_RNA)
where:
Base-Base interactions energy: -380.152
where: short stacking energy: -141.565
Base-Backbone interact. energy: -0.710
local terms energy: -128.958302
where:
bonds (distance) C4'-P energy: -21.724
bonds (distance) P-C4' energy: -20.994
flat angles C4'-P-C4' energy: -27.201
flat angles P-C4'-P energy: -21.345
tors. eta vs tors. theta energy: -37.694
Dist. restrs. and SS energy: 6.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -517.434933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.434933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.019364 (E_RNA)
where:
Base-Base interactions energy: -396.010
where: short stacking energy: -142.952
Base-Backbone interact. energy: 3.206
local terms energy: -125.214679
where:
bonds (distance) C4'-P energy: -20.060
bonds (distance) P-C4' energy: -16.357
flat angles C4'-P-C4' energy: -29.144
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -37.566
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: 1, replica: 6
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -612.238859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.238859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.387138 (E_RNA)
where:
Base-Base interactions energy: -455.479
where: short stacking energy: -174.242
Base-Backbone interact. energy: -0.000
local terms energy: -156.907861
where:
bonds (distance) C4'-P energy: -25.640
bonds (distance) P-C4' energy: -26.114
flat angles C4'-P-C4' energy: -31.282
flat angles P-C4'-P energy: -23.137
tors. eta vs tors. theta energy: -50.735
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -604.832210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.832210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.018589 (E_RNA)
where:
Base-Base interactions energy: -449.743
where: short stacking energy: -170.624
Base-Backbone interact. energy: -0.003
local terms energy: -155.272650
where:
bonds (distance) C4'-P energy: -22.331
bonds (distance) P-C4' energy: -29.583
flat angles C4'-P-C4' energy: -34.490
flat angles P-C4'-P energy: -17.943
tors. eta vs tors. theta energy: -50.925
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -594.216047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.216047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.421454 (E_RNA)
where:
Base-Base interactions energy: -439.832
where: short stacking energy: -165.963
Base-Backbone interact. energy: -0.157
local terms energy: -155.513969
where:
bonds (distance) C4'-P energy: -22.388
bonds (distance) P-C4' energy: -28.358
flat angles C4'-P-C4' energy: -31.925
flat angles P-C4'-P energy: -23.515
tors. eta vs tors. theta energy: -49.328
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -583.171042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.171042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.948584 (E_RNA)
where:
Base-Base interactions energy: -420.178
where: short stacking energy: -160.127
Base-Backbone interact. energy: -0.239
local terms energy: -163.547990
where:
bonds (distance) C4'-P energy: -27.966
bonds (distance) P-C4' energy: -28.391
flat angles C4'-P-C4' energy: -36.163
flat angles P-C4'-P energy: -21.202
tors. eta vs tors. theta energy: -49.826
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -592.094039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.094039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.399310 (E_RNA)
where:
Base-Base interactions energy: -436.972
where: short stacking energy: -165.599
Base-Backbone interact. energy: -0.122
local terms energy: -155.305993
where:
bonds (distance) C4'-P energy: -24.446
bonds (distance) P-C4' energy: -27.373
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -49.855
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -579.648299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.648299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.819773 (E_RNA)
where:
Base-Base interactions energy: -432.522
where: short stacking energy: -162.103
Base-Backbone interact. energy: -0.002
local terms energy: -147.295643
where:
bonds (distance) C4'-P energy: -18.938
bonds (distance) P-C4' energy: -24.672
flat angles C4'-P-C4' energy: -27.629
flat angles P-C4'-P energy: -25.992
tors. eta vs tors. theta energy: -50.064
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -584.737241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.737241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.817299 (E_RNA)
where:
Base-Base interactions energy: -422.424
where: short stacking energy: -162.719
Base-Backbone interact. energy: -0.126
local terms energy: -162.267299
where:
bonds (distance) C4'-P energy: -29.816
bonds (distance) P-C4' energy: -24.631
flat angles C4'-P-C4' energy: -28.691
flat angles P-C4'-P energy: -26.544
tors. eta vs tors. theta energy: -52.585
Dist. restrs. and SS energy: 0.080 (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: 8
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -558.854922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.854922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.401573 (E_RNA)
where:
Base-Base interactions energy: -420.553
where: short stacking energy: -158.905
Base-Backbone interact. energy: -0.005
local terms energy: -138.844144
where:
bonds (distance) C4'-P energy: -25.108
bonds (distance) P-C4' energy: -19.003
flat angles C4'-P-C4' energy: -28.804
flat angles P-C4'-P energy: -18.586
tors. eta vs tors. theta energy: -47.343
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: 4
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -504.111324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.111324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.578903 (E_RNA)
where:
Base-Base interactions energy: -382.810
where: short stacking energy: -131.432
Base-Backbone interact. energy: 5.063
local terms energy: -126.831814
where:
bonds (distance) C4'-P energy: -16.617
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -18.341
tors. eta vs tors. theta energy: -36.294
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -523.539114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.539114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.078956 (E_RNA)
where:
Base-Base interactions energy: -392.628
where: short stacking energy: -147.920
Base-Backbone interact. energy: 2.434
local terms energy: -133.885404
where:
bonds (distance) C4'-P energy: -15.956
bonds (distance) P-C4' energy: -25.180
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -19.335
tors. eta vs tors. theta energy: -41.875
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: 1, replica: 6
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -611.013666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.013666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.671226 (E_RNA)
where:
Base-Base interactions energy: -439.989
where: short stacking energy: -175.066
Base-Backbone interact. energy: -0.006
local terms energy: -171.677155
where:
bonds (distance) C4'-P energy: -30.153
bonds (distance) P-C4' energy: -31.657
flat angles C4'-P-C4' energy: -34.082
flat angles P-C4'-P energy: -26.002
tors. eta vs tors. theta energy: -49.783
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -613.003049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.003049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.211453 (E_RNA)
where:
Base-Base interactions energy: -442.160
where: short stacking energy: -167.829
Base-Backbone interact. energy: -0.043
local terms energy: -171.008211
where:
bonds (distance) C4'-P energy: -29.803
bonds (distance) P-C4' energy: -33.532
flat angles C4'-P-C4' energy: -33.996
flat angles P-C4'-P energy: -23.993
tors. eta vs tors. theta energy: -49.684
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -607.266294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.266294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.317319 (E_RNA)
where:
Base-Base interactions energy: -445.381
where: short stacking energy: -169.554
Base-Backbone interact. energy: -0.241
local terms energy: -161.694604
where:
bonds (distance) C4'-P energy: -24.375
bonds (distance) P-C4' energy: -24.942
flat angles C4'-P-C4' energy: -33.915
flat angles P-C4'-P energy: -27.851
tors. eta vs tors. theta energy: -50.612
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -585.820984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.820984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.056762 (E_RNA)
where:
Base-Base interactions energy: -431.357
where: short stacking energy: -165.011
Base-Backbone interact. energy: -0.004
local terms energy: -154.696042
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -23.561
flat angles C4'-P-C4' energy: -34.604
flat angles P-C4'-P energy: -21.266
tors. eta vs tors. theta energy: -49.730
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: 5, replica: 2
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -596.961638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.961638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.996127 (E_RNA)
where:
Base-Base interactions energy: -440.813
where: short stacking energy: -164.915
Base-Backbone interact. energy: -0.813
local terms energy: -155.370750
where:
bonds (distance) C4'-P energy: -21.515
bonds (distance) P-C4' energy: -25.728
flat angles C4'-P-C4' energy: -32.944
flat angles P-C4'-P energy: -23.169
tors. eta vs tors. theta energy: -52.015
Dist. restrs. and SS energy: 0.034 (S_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: 328
Temperature: 1.150000
Total energy: -574.432862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.432862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.855254 (E_RNA)
where:
Base-Base interactions energy: -419.615
where: short stacking energy: -155.586
Base-Backbone interact. energy: -0.041
local terms energy: -155.206281
where:
bonds (distance) C4'-P energy: -26.223
bonds (distance) P-C4' energy: -26.101
flat angles C4'-P-C4' energy: -28.959
flat angles P-C4'-P energy: -26.281
tors. eta vs tors. theta energy: -47.642
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -584.209387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.209387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.337425 (E_RNA)
where:
Base-Base interactions energy: -423.446
where: short stacking energy: -164.004
Base-Backbone interact. energy: -0.042
local terms energy: -160.848775
where:
bonds (distance) C4'-P energy: -31.996
bonds (distance) P-C4' energy: -28.851
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -23.240
tors. eta vs tors. theta energy: -47.882
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -556.900243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.900243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.185947 (E_RNA)
where:
Base-Base interactions energy: -409.421
where: short stacking energy: -147.727
Base-Backbone interact. energy: -0.002
local terms energy: -147.762895
where:
bonds (distance) C4'-P energy: -24.085
bonds (distance) P-C4' energy: -30.129
flat angles C4'-P-C4' energy: -24.114
flat angles P-C4'-P energy: -21.419
tors. eta vs tors. theta energy: -48.016
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -519.006796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.006796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.795893 (E_RNA)
where:
Base-Base interactions energy: -395.082
where: short stacking energy: -142.109
Base-Backbone interact. energy: 1.555
local terms energy: -126.268732
where:
bonds (distance) C4'-P energy: -11.922
bonds (distance) P-C4' energy: -26.732
flat angles C4'-P-C4' energy: -27.866
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -38.418
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: 10, replica: 4
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -499.520702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.520702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.659063 (E_RNA)
where:
Base-Base interactions energy: -376.069
where: short stacking energy: -133.355
Base-Backbone interact. energy: -0.170
local terms energy: -123.420214
where:
bonds (distance) C4'-P energy: -16.944
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -21.142
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -35.998
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -608.744149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.744149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.795961 (E_RNA)
where:
Base-Base interactions energy: -448.323
where: short stacking energy: -170.280
Base-Backbone interact. energy: -0.240
local terms energy: -160.233397
where:
bonds (distance) C4'-P energy: -30.097
bonds (distance) P-C4' energy: -24.762
flat angles C4'-P-C4' energy: -29.898
flat angles P-C4'-P energy: -23.851
tors. eta vs tors. theta energy: -51.625
Dist. restrs. and SS energy: 0.052 (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: 9
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -607.895641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.895641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.991872 (E_RNA)
where:
Base-Base interactions energy: -450.268
where: short stacking energy: -172.975
Base-Backbone interact. energy: -0.122
local terms energy: -157.713576
where:
bonds (distance) C4'-P energy: -21.720
bonds (distance) P-C4' energy: -24.472
flat angles C4'-P-C4' energy: -35.655
flat angles P-C4'-P energy: -24.488
tors. eta vs tors. theta energy: -51.378
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -597.091006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.091006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.288447 (E_RNA)
where:
Base-Base interactions energy: -438.435
where: short stacking energy: -165.976
Base-Backbone interact. energy: -0.003
local terms energy: -160.078759
where:
bonds (distance) C4'-P energy: -22.082
bonds (distance) P-C4' energy: -30.125
flat angles C4'-P-C4' energy: -34.677
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -49.279
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -595.767514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.767514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.823258 (E_RNA)
where:
Base-Base interactions energy: -434.807
where: short stacking energy: -160.755
Base-Backbone interact. energy: -0.042
local terms energy: -160.974360
where:
bonds (distance) C4'-P energy: -28.168
bonds (distance) P-C4' energy: -30.993
flat angles C4'-P-C4' energy: -30.647
flat angles P-C4'-P energy: -22.033
tors. eta vs tors. theta energy: -49.133
Dist. restrs. and SS energy: 0.056 (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: 5
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -582.097576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.097576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.223805 (E_RNA)
where:
Base-Base interactions energy: -426.202
where: short stacking energy: -159.377
Base-Backbone interact. energy: -0.044
local terms energy: -155.978189
where:
bonds (distance) C4'-P energy: -20.045
bonds (distance) P-C4' energy: -29.762
flat angles C4'-P-C4' energy: -31.859
flat angles P-C4'-P energy: -24.566
tors. eta vs tors. theta energy: -49.747
Dist. restrs. and SS energy: 0.126 (S_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: 329
Temperature: 1.150000
Total energy: -564.907135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.907135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.137861 (E_RNA)
where:
Base-Base interactions energy: -416.974
where: short stacking energy: -162.998
Base-Backbone interact. energy: -0.248
local terms energy: -147.915622
where:
bonds (distance) C4'-P energy: -27.527
bonds (distance) P-C4' energy: -21.890
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -19.238
tors. eta vs tors. theta energy: -48.049
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: 7, replica: 10
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -564.676093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.676093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.959721 (E_RNA)
where:
Base-Base interactions energy: -423.746
where: short stacking energy: -164.684
Base-Backbone interact. energy: -0.002
local terms energy: -141.631680
where:
bonds (distance) C4'-P energy: -22.408
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -23.620
flat angles P-C4'-P energy: -16.170
tors. eta vs tors. theta energy: -49.270
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -557.229904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.229904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.346051 (E_RNA)
where:
Base-Base interactions energy: -419.216
where: short stacking energy: -154.766
Base-Backbone interact. energy: -0.001
local terms energy: -138.128589
where:
bonds (distance) C4'-P energy: -22.242
bonds (distance) P-C4' energy: -14.317
flat angles C4'-P-C4' energy: -34.476
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -46.888
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -520.745610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.745610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.577737 (E_RNA)
where:
Base-Base interactions energy: -396.049
where: short stacking energy: -142.649
Base-Backbone interact. energy: 5.473
local terms energy: -131.002371
where:
bonds (distance) C4'-P energy: -22.035
bonds (distance) P-C4' energy: -25.231
flat angles C4'-P-C4' energy: -25.659
flat angles P-C4'-P energy: -19.704
tors. eta vs tors. theta energy: -38.373
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -507.130589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.130589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.327884 (E_RNA)
where:
Base-Base interactions energy: -381.684
where: short stacking energy: -139.818
Base-Backbone interact. energy: -2.098
local terms energy: -125.545679
where:
bonds (distance) C4'-P energy: -15.893
bonds (distance) P-C4' energy: -23.949
flat angles C4'-P-C4' energy: -24.665
flat angles P-C4'-P energy: -22.005
tors. eta vs tors. theta energy: -39.033
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: 1, replica: 6
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -609.991376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.991376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.135220 (E_RNA)
where:
Base-Base interactions energy: -439.614
where: short stacking energy: -167.347
Base-Backbone interact. energy: -0.148
local terms energy: -170.373293
where:
bonds (distance) C4'-P energy: -28.727
bonds (distance) P-C4' energy: -32.281
flat angles C4'-P-C4' energy: -32.042
flat angles P-C4'-P energy: -25.957
tors. eta vs tors. theta energy: -51.366
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -604.636794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.636794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.939638 (E_RNA)
where:
Base-Base interactions energy: -448.446
where: short stacking energy: -174.309
Base-Backbone interact. energy: -0.428
local terms energy: -156.312199
where:
bonds (distance) C4'-P energy: -24.592
bonds (distance) P-C4' energy: -25.402
flat angles C4'-P-C4' energy: -32.358
flat angles P-C4'-P energy: -21.307
tors. eta vs tors. theta energy: -52.654
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -605.356725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.356725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.458791 (E_RNA)
where:
Base-Base interactions energy: -442.713
where: short stacking energy: -167.452
Base-Backbone interact. energy: -0.045
local terms energy: -162.701263
where:
bonds (distance) C4'-P energy: -22.215
bonds (distance) P-C4' energy: -29.556
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -25.553
tors. eta vs tors. theta energy: -51.909
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -595.061163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.061163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.270893 (E_RNA)
where:
Base-Base interactions energy: -434.550
where: short stacking energy: -171.641
Base-Backbone interact. energy: -0.008
local terms energy: -160.712647
where:
bonds (distance) C4'-P energy: -25.329
bonds (distance) P-C4' energy: -26.157
flat angles C4'-P-C4' energy: -34.846
flat angles P-C4'-P energy: -24.289
tors. eta vs tors. theta energy: -50.091
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -582.852503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.852503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.052498 (E_RNA)
where:
Base-Base interactions energy: -428.598
where: short stacking energy: -163.135
Base-Backbone interact. energy: -0.211
local terms energy: -154.243140
where:
bonds (distance) C4'-P energy: -25.903
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -30.705
flat angles P-C4'-P energy: -27.301
tors. eta vs tors. theta energy: -48.651
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -583.512633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.512633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.879553 (E_RNA)
where:
Base-Base interactions energy: -429.325
where: short stacking energy: -167.819
Base-Backbone interact. energy: -0.123
local terms energy: -155.330037
where:
bonds (distance) C4'-P energy: -31.753
bonds (distance) P-C4' energy: -23.014
flat angles C4'-P-C4' energy: -27.779
flat angles P-C4'-P energy: -24.823
tors. eta vs tors. theta energy: -47.961
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -564.487882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.487882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.707717 (E_RNA)
where:
Base-Base interactions energy: -426.812
where: short stacking energy: -161.442
Base-Backbone interact. energy: -0.003
local terms energy: -137.892301
where:
bonds (distance) C4'-P energy: -22.445
bonds (distance) P-C4' energy: -21.557
flat angles C4'-P-C4' energy: -27.641
flat angles P-C4'-P energy: -18.359
tors. eta vs tors. theta energy: -47.890
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -557.849882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.849882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.264831 (E_RNA)
where:
Base-Base interactions energy: -419.054
where: short stacking energy: -157.876
Base-Backbone interact. energy: -0.005
local terms energy: -140.286798
where:
bonds (distance) C4'-P energy: -23.113
bonds (distance) P-C4' energy: -21.962
flat angles C4'-P-C4' energy: -25.979
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -45.504
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -523.745304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.745304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.433192 (E_RNA)
where:
Base-Base interactions energy: -390.991
where: short stacking energy: -146.542
Base-Backbone interact. energy: -0.080
local terms energy: -133.362519
where:
bonds (distance) C4'-P energy: -15.256
bonds (distance) P-C4' energy: -27.293
flat angles C4'-P-C4' energy: -31.696
flat angles P-C4'-P energy: -20.336
tors. eta vs tors. theta energy: -38.781
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -515.912712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.912712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.178049 (E_RNA)
where:
Base-Base interactions energy: -379.326
where: short stacking energy: -141.108
Base-Backbone interact. energy: -0.275
local terms energy: -137.577212
where:
bonds (distance) C4'-P energy: -33.220
bonds (distance) P-C4' energy: -21.601
flat angles C4'-P-C4' energy: -25.873
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -37.343
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: 1, replica: 6
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -605.560004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.560004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.684126 (E_RNA)
where:
Base-Base interactions energy: -445.813
where: short stacking energy: -166.758
Base-Backbone interact. energy: -0.241
local terms energy: -159.629474
where:
bonds (distance) C4'-P energy: -29.798
bonds (distance) P-C4' energy: -26.959
flat angles C4'-P-C4' energy: -29.224
flat angles P-C4'-P energy: -23.288
tors. eta vs tors. theta energy: -50.360
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -609.480220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.480220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.635308 (E_RNA)
where:
Base-Base interactions energy: -439.271
where: short stacking energy: -172.950
Base-Backbone interact. energy: -0.001
local terms energy: -170.363217
where:
bonds (distance) C4'-P energy: -30.519
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -33.326
flat angles P-C4'-P energy: -28.097
tors. eta vs tors. theta energy: -50.095
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -596.946624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.946624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.221956 (E_RNA)
where:
Base-Base interactions energy: -442.582
where: short stacking energy: -170.971
Base-Backbone interact. energy: -0.010
local terms energy: -156.927786
where:
bonds (distance) C4'-P energy: -24.154
bonds (distance) P-C4' energy: -31.472
flat angles C4'-P-C4' energy: -30.886
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -49.374
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -589.381348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.381348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.795613 (E_RNA)
where:
Base-Base interactions energy: -431.663
where: short stacking energy: -166.136
Base-Backbone interact. energy: -0.000
local terms energy: -158.132784
where:
bonds (distance) C4'-P energy: -25.593
bonds (distance) P-C4' energy: -31.672
flat angles C4'-P-C4' energy: -30.464
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -50.788
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: 5, replica: 3
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -586.879958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.879958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.109989 (E_RNA)
where:
Base-Base interactions energy: -431.774
where: short stacking energy: -170.166
Base-Backbone interact. energy: -0.050
local terms energy: -155.286091
where:
bonds (distance) C4'-P energy: -27.497
bonds (distance) P-C4' energy: -27.751
flat angles C4'-P-C4' energy: -27.967
flat angles P-C4'-P energy: -23.441
tors. eta vs tors. theta energy: -48.631
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -584.331648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.331648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.642756 (E_RNA)
where:
Base-Base interactions energy: -431.206
where: short stacking energy: -161.017
Base-Backbone interact. energy: -0.044
local terms energy: -153.392389
where:
bonds (distance) C4'-P energy: -29.700
bonds (distance) P-C4' energy: -25.123
flat angles C4'-P-C4' energy: -29.638
flat angles P-C4'-P energy: -18.638
tors. eta vs tors. theta energy: -50.294
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -568.386412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.386412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.725486 (E_RNA)
where:
Base-Base interactions energy: -421.442
where: short stacking energy: -160.642
Base-Backbone interact. energy: -0.578
local terms energy: -146.705570
where:
bonds (distance) C4'-P energy: -20.388
bonds (distance) P-C4' energy: -28.986
flat angles C4'-P-C4' energy: -25.727
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -48.694
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -562.838954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.838954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.006764 (E_RNA)
where:
Base-Base interactions energy: -415.255
where: short stacking energy: -161.279
Base-Backbone interact. energy: -0.630
local terms energy: -147.121036
where:
bonds (distance) C4'-P energy: -23.049
bonds (distance) P-C4' energy: -23.077
flat angles C4'-P-C4' energy: -29.621
flat angles P-C4'-P energy: -22.686
tors. eta vs tors. theta energy: -48.688
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -531.040609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.040609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.584860 (E_RNA)
where:
Base-Base interactions energy: -396.591
where: short stacking energy: -144.853
Base-Backbone interact. energy: 0.868
local terms energy: -135.862160
where:
bonds (distance) C4'-P energy: -24.065
bonds (distance) P-C4' energy: -22.272
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -19.493
tors. eta vs tors. theta energy: -41.065
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -497.239491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.239491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.172686 (E_RNA)
where:
Base-Base interactions energy: -366.424
where: short stacking energy: -142.256
Base-Backbone interact. energy: 0.654
local terms energy: -132.403093
where:
bonds (distance) C4'-P energy: -26.000
bonds (distance) P-C4' energy: -25.201
flat angles C4'-P-C4' energy: -21.481
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -38.047
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: 1, replica: 6
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -611.724761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.724761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.897447 (E_RNA)
where:
Base-Base interactions energy: -454.061
where: short stacking energy: -173.578
Base-Backbone interact. energy: -0.001
local terms energy: -157.835307
where:
bonds (distance) C4'-P energy: -23.312
bonds (distance) P-C4' energy: -24.100
flat angles C4'-P-C4' energy: -34.289
flat angles P-C4'-P energy: -26.853
tors. eta vs tors. theta energy: -49.281
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -611.564518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.564518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.688670 (E_RNA)
where:
Base-Base interactions energy: -447.124
where: short stacking energy: -169.797
Base-Backbone interact. energy: -0.001
local terms energy: -164.564063
where:
bonds (distance) C4'-P energy: -30.093
bonds (distance) P-C4' energy: -24.678
flat angles C4'-P-C4' energy: -33.818
flat angles P-C4'-P energy: -25.426
tors. eta vs tors. theta energy: -50.550
Dist. restrs. and SS energy: 0.124 (S_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: 332
Temperature: 1.000000
Total energy: -597.877128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.877128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.359966 (E_RNA)
where:
Base-Base interactions energy: -437.291
where: short stacking energy: -169.822
Base-Backbone interact. energy: -0.001
local terms energy: -161.068286
where:
bonds (distance) C4'-P energy: -33.625
bonds (distance) P-C4' energy: -16.653
flat angles C4'-P-C4' energy: -32.402
flat angles P-C4'-P energy: -27.413
tors. eta vs tors. theta energy: -50.975
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: 4, replica: 9
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -596.391523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.391523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.531623 (E_RNA)
where:
Base-Base interactions energy: -436.630
where: short stacking energy: -165.035
Base-Backbone interact. energy: -0.001
local terms energy: -160.407313
where:
bonds (distance) C4'-P energy: -23.025
bonds (distance) P-C4' energy: -29.872
flat angles C4'-P-C4' energy: -35.280
flat angles P-C4'-P energy: -21.364
tors. eta vs tors. theta energy: -50.866
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -589.950824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.950824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.019755 (E_RNA)
where:
Base-Base interactions energy: -433.257
where: short stacking energy: -161.527
Base-Backbone interact. energy: -0.002
local terms energy: -156.760912
where:
bonds (distance) C4'-P energy: -25.483
bonds (distance) P-C4' energy: -31.146
flat angles C4'-P-C4' energy: -28.076
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -48.253
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -571.534111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.534111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.657859 (E_RNA)
where:
Base-Base interactions energy: -417.760
where: short stacking energy: -161.892
Base-Backbone interact. energy: -0.352
local terms energy: -153.550948
where:
bonds (distance) C4'-P energy: -28.140
bonds (distance) P-C4' energy: -26.336
flat angles C4'-P-C4' energy: -29.233
flat angles P-C4'-P energy: -22.089
tors. eta vs tors. theta energy: -47.753
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -584.414234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.414234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.874665 (E_RNA)
where:
Base-Base interactions energy: -430.809
where: short stacking energy: -164.687
Base-Backbone interact. energy: -0.616
local terms energy: -153.450510
where:
bonds (distance) C4'-P energy: -26.665
bonds (distance) P-C4' energy: -18.845
flat angles C4'-P-C4' energy: -32.809
flat angles P-C4'-P energy: -25.238
tors. eta vs tors. theta energy: -49.893
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -564.652047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.652047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.897802 (E_RNA)
where:
Base-Base interactions energy: -412.579
where: short stacking energy: -155.411
Base-Backbone interact. energy: -1.050
local terms energy: -151.269517
where:
bonds (distance) C4'-P energy: -20.984
bonds (distance) P-C4' energy: -27.334
flat angles C4'-P-C4' energy: -32.454
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -45.895
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -501.475910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.475910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.852547 (E_RNA)
where:
Base-Base interactions energy: -386.792
where: short stacking energy: -143.744
Base-Backbone interact. energy: -0.416
local terms energy: -117.644415
where:
bonds (distance) C4'-P energy: -16.820
bonds (distance) P-C4' energy: -20.112
flat angles C4'-P-C4' energy: -28.555
flat angles P-C4'-P energy: -14.827
tors. eta vs tors. theta energy: -37.330
Dist. restrs. and SS energy: 3.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -501.515256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.515256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.082863 (E_RNA)
where:
Base-Base interactions energy: -377.893
where: short stacking energy: -143.142
Base-Backbone interact. energy: -0.327
local terms energy: -125.862671
where:
bonds (distance) C4'-P energy: -21.172
bonds (distance) P-C4' energy: -24.181
flat angles C4'-P-C4' energy: -26.622
flat angles P-C4'-P energy: -17.625
tors. eta vs tors. theta energy: -36.263
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: 1, replica: 6
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -615.029222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.029222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.204900 (E_RNA)
where:
Base-Base interactions energy: -456.046
where: short stacking energy: -175.872
Base-Backbone interact. energy: -0.041
local terms energy: -159.117926
where:
bonds (distance) C4'-P energy: -27.920
bonds (distance) P-C4' energy: -28.696
flat angles C4'-P-C4' energy: -30.277
flat angles P-C4'-P energy: -21.134
tors. eta vs tors. theta energy: -51.090
Dist. restrs. and SS energy: 0.176 (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: 1
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -607.540001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.540001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.734129 (E_RNA)
where:
Base-Base interactions energy: -448.609
where: short stacking energy: -174.948
Base-Backbone interact. energy: -0.001
local terms energy: -159.123407
where:
bonds (distance) C4'-P energy: -21.805
bonds (distance) P-C4' energy: -30.922
flat angles C4'-P-C4' energy: -34.364
flat angles P-C4'-P energy: -20.544
tors. eta vs tors. theta energy: -51.488
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -605.402675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.402675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.903815 (E_RNA)
where:
Base-Base interactions energy: -446.107
where: short stacking energy: -172.612
Base-Backbone interact. energy: -0.148
local terms energy: -159.648849
where:
bonds (distance) C4'-P energy: -29.141
bonds (distance) P-C4' energy: -22.969
flat angles C4'-P-C4' energy: -32.041
flat angles P-C4'-P energy: -25.637
tors. eta vs tors. theta energy: -49.861
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -597.114027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.114027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.395290 (E_RNA)
where:
Base-Base interactions energy: -448.008
where: short stacking energy: -169.916
Base-Backbone interact. energy: -0.002
local terms energy: -149.385663
where:
bonds (distance) C4'-P energy: -19.217
bonds (distance) P-C4' energy: -25.790
flat angles C4'-P-C4' energy: -32.208
flat angles P-C4'-P energy: -22.630
tors. eta vs tors. theta energy: -49.540
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -590.158732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.158732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.220270 (E_RNA)
where:
Base-Base interactions energy: -434.435
where: short stacking energy: -171.044
Base-Backbone interact. energy: -0.003
local terms energy: -155.782973
where:
bonds (distance) C4'-P energy: -24.814
bonds (distance) P-C4' energy: -28.011
flat angles C4'-P-C4' energy: -29.833
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -50.051
Dist. restrs. and SS energy: 0.062 (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: 10
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -581.646153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.646153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.976367 (E_RNA)
where:
Base-Base interactions energy: -425.664
where: short stacking energy: -164.014
Base-Backbone interact. energy: -0.000
local terms energy: -156.357135
where:
bonds (distance) C4'-P energy: -25.225
bonds (distance) P-C4' energy: -27.200
flat angles C4'-P-C4' energy: -31.107
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -50.224
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -568.065469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.065469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.541981 (E_RNA)
where:
Base-Base interactions energy: -418.599
where: short stacking energy: -159.924
Base-Backbone interact. energy: -0.041
local terms energy: -151.228052
where:
bonds (distance) C4'-P energy: -19.104
bonds (distance) P-C4' energy: -30.861
flat angles C4'-P-C4' energy: -28.339
flat angles P-C4'-P energy: -22.655
tors. eta vs tors. theta energy: -50.269
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -563.419746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.419746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.050305 (E_RNA)
where:
Base-Base interactions energy: -420.121
where: short stacking energy: -154.515
Base-Backbone interact. energy: -0.427
local terms energy: -143.502158
where:
bonds (distance) C4'-P energy: -22.834
bonds (distance) P-C4' energy: -21.375
flat angles C4'-P-C4' energy: -26.045
flat angles P-C4'-P energy: -24.135
tors. eta vs tors. theta energy: -49.112
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -496.913419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.913419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.503583 (E_RNA)
where:
Base-Base interactions energy: -373.276
where: short stacking energy: -137.643
Base-Backbone interact. energy: 0.751
local terms energy: -127.978798
where:
bonds (distance) C4'-P energy: -22.890
bonds (distance) P-C4' energy: -19.208
flat angles C4'-P-C4' energy: -27.531
flat angles P-C4'-P energy: -23.670
tors. eta vs tors. theta energy: -34.679
Dist. restrs. and SS energy: 3.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -485.775978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.775978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.575137 (E_RNA)
where:
Base-Base interactions energy: -364.335
where: short stacking energy: -136.732
Base-Backbone interact. energy: -0.741
local terms energy: -122.498917
where:
bonds (distance) C4'-P energy: -21.121
bonds (distance) P-C4' energy: -22.516
flat angles C4'-P-C4' energy: -25.699
flat angles P-C4'-P energy: -14.213
tors. eta vs tors. theta energy: -38.951
Dist. restrs. and SS energy: 1.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -616.994922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.994922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.198555 (E_RNA)
where:
Base-Base interactions energy: -451.653
where: short stacking energy: -173.150
Base-Backbone interact. energy: -0.000
local terms energy: -165.545616
where:
bonds (distance) C4'-P energy: -28.400
bonds (distance) P-C4' energy: -29.136
flat angles C4'-P-C4' energy: -30.844
flat angles P-C4'-P energy: -25.954
tors. eta vs tors. theta energy: -51.212
Dist. restrs. and SS energy: 0.204 (S_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: 334
Temperature: 0.950000
Total energy: -616.143957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.143957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.188060 (E_RNA)
where:
Base-Base interactions energy: -452.976
where: short stacking energy: -174.585
Base-Backbone interact. energy: -0.412
local terms energy: -162.799492
where:
bonds (distance) C4'-P energy: -27.330
bonds (distance) P-C4' energy: -30.906
flat angles C4'-P-C4' energy: -30.582
flat angles P-C4'-P energy: -23.524
tors. eta vs tors. theta energy: -50.457
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -597.647154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.647154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.874313 (E_RNA)
where:
Base-Base interactions energy: -440.667
where: short stacking energy: -168.047
Base-Backbone interact. energy: -0.000
local terms energy: -157.207331
where:
bonds (distance) C4'-P energy: -27.924
bonds (distance) P-C4' energy: -24.270
flat angles C4'-P-C4' energy: -33.498
flat angles P-C4'-P energy: -23.882
tors. eta vs tors. theta energy: -47.634
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -600.180870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.180870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.543418 (E_RNA)
where:
Base-Base interactions energy: -437.439
where: short stacking energy: -169.802
Base-Backbone interact. energy: -0.001
local terms energy: -163.104049
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -28.261
flat angles C4'-P-C4' energy: -30.064
flat angles P-C4'-P energy: -26.454
tors. eta vs tors. theta energy: -50.959
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: 10
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -594.892756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.892756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.280733 (E_RNA)
where:
Base-Base interactions energy: -436.773
where: short stacking energy: -169.297
Base-Backbone interact. energy: -0.001
local terms energy: -158.506832
where:
bonds (distance) C4'-P energy: -24.156
bonds (distance) P-C4' energy: -29.076
flat angles C4'-P-C4' energy: -32.332
flat angles P-C4'-P energy: -23.859
tors. eta vs tors. theta energy: -49.085
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -582.201135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.201135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.353090 (E_RNA)
where:
Base-Base interactions energy: -425.051
where: short stacking energy: -161.208
Base-Backbone interact. energy: -0.156
local terms energy: -157.145633
where:
bonds (distance) C4'-P energy: -22.674
bonds (distance) P-C4' energy: -29.924
flat angles C4'-P-C4' energy: -34.430
flat angles P-C4'-P energy: -21.402
tors. eta vs tors. theta energy: -48.717
Dist. restrs. and SS energy: 0.152 (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: 3
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -565.021094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.021094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.658203 (E_RNA)
where:
Base-Base interactions energy: -419.344
where: short stacking energy: -156.079
Base-Backbone interact. energy: -0.001
local terms energy: -146.749015
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -27.843
flat angles C4'-P-C4' energy: -26.452
flat angles P-C4'-P energy: -20.687
tors. eta vs tors. theta energy: -49.243
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -569.807037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.807037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.082173 (E_RNA)
where:
Base-Base interactions energy: -423.439
where: short stacking energy: -163.761
Base-Backbone interact. energy: -0.098
local terms energy: -146.544968
where:
bonds (distance) C4'-P energy: -21.291
bonds (distance) P-C4' energy: -26.774
flat angles C4'-P-C4' energy: -27.811
flat angles P-C4'-P energy: -20.235
tors. eta vs tors. theta energy: -50.434
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: 9, replica: 4
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -495.460869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.460869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.946361 (E_RNA)
where:
Base-Base interactions energy: -376.352
where: short stacking energy: -142.211
Base-Backbone interact. energy: -0.768
local terms energy: -118.826378
where:
bonds (distance) C4'-P energy: -11.032
bonds (distance) P-C4' energy: -25.249
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -13.127
tors. eta vs tors. theta energy: -39.730
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: 10, replica: 7
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -504.112258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.112258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.304640 (E_RNA)
where:
Base-Base interactions energy: -372.668
where: short stacking energy: -142.217
Base-Backbone interact. energy: 0.681
local terms energy: -136.317936
where:
bonds (distance) C4'-P energy: -28.287
bonds (distance) P-C4' energy: -27.904
flat angles C4'-P-C4' energy: -20.513
flat angles P-C4'-P energy: -18.830
tors. eta vs tors. theta energy: -40.784
Dist. restrs. and SS energy: 4.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -610.579116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.579116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.093910 (E_RNA)
where:
Base-Base interactions energy: -445.328
where: short stacking energy: -171.728
Base-Backbone interact. energy: -0.001
local terms energy: -165.765106
where:
bonds (distance) C4'-P energy: -22.997
bonds (distance) P-C4' energy: -32.023
flat angles C4'-P-C4' energy: -34.744
flat angles P-C4'-P energy: -26.617
tors. eta vs tors. theta energy: -49.383
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: 9
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -604.676545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.676545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.970780 (E_RNA)
where:
Base-Base interactions energy: -439.736
where: short stacking energy: -172.142
Base-Backbone interact. energy: -0.001
local terms energy: -165.359125
where:
bonds (distance) C4'-P energy: -29.036
bonds (distance) P-C4' energy: -29.491
flat angles C4'-P-C4' energy: -32.180
flat angles P-C4'-P energy: -25.367
tors. eta vs tors. theta energy: -49.285
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -603.763940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.763940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.265586 (E_RNA)
where:
Base-Base interactions energy: -433.817
where: short stacking energy: -169.355
Base-Backbone interact. energy: -0.001
local terms energy: -170.447303
where:
bonds (distance) C4'-P energy: -30.721
bonds (distance) P-C4' energy: -26.777
flat angles C4'-P-C4' energy: -34.391
flat angles P-C4'-P energy: -25.594
tors. eta vs tors. theta energy: -52.964
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: 10
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -594.177971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.177971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.400511 (E_RNA)
where:
Base-Base interactions energy: -441.654
where: short stacking energy: -170.320
Base-Backbone interact. energy: -0.279
local terms energy: -152.466779
where:
bonds (distance) C4'-P energy: -16.308
bonds (distance) P-C4' energy: -23.700
flat angles C4'-P-C4' energy: -34.643
flat angles P-C4'-P energy: -29.654
tors. eta vs tors. theta energy: -48.161
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: 5, replica: 2
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -592.722713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.722713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.882716 (E_RNA)
where:
Base-Base interactions energy: -443.476
where: short stacking energy: -166.795
Base-Backbone interact. energy: -0.002
local terms energy: -149.744717
where:
bonds (distance) C4'-P energy: -29.796
bonds (distance) P-C4' energy: -22.767
flat angles C4'-P-C4' energy: -30.343
flat angles P-C4'-P energy: -18.272
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -571.266135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.266135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.553684 (E_RNA)
where:
Base-Base interactions energy: -428.644
where: short stacking energy: -164.965
Base-Backbone interact. energy: -0.001
local terms energy: -142.908784
where:
bonds (distance) C4'-P energy: -18.667
bonds (distance) P-C4' energy: -24.610
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -17.401
tors. eta vs tors. theta energy: -49.442
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -567.405827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.405827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.966155 (E_RNA)
where:
Base-Base interactions energy: -416.632
where: short stacking energy: -158.060
Base-Backbone interact. energy: -0.589
local terms energy: -150.745755
where:
bonds (distance) C4'-P energy: -22.698
bonds (distance) P-C4' energy: -24.787
flat angles C4'-P-C4' energy: -31.241
flat angles P-C4'-P energy: -21.112
tors. eta vs tors. theta energy: -50.908
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: 8
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -571.668635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.668635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.836449 (E_RNA)
where:
Base-Base interactions energy: -427.333
where: short stacking energy: -160.886
Base-Backbone interact. energy: -0.123
local terms energy: -144.380341
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -21.969
flat angles C4'-P-C4' energy: -23.844
flat angles P-C4'-P energy: -21.700
tors. eta vs tors. theta energy: -52.225
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -513.081803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.081803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.448299 (E_RNA)
where:
Base-Base interactions energy: -400.050
where: short stacking energy: -142.423
Base-Backbone interact. energy: -0.378
local terms energy: -113.020104
where:
bonds (distance) C4'-P energy: -18.152
bonds (distance) P-C4' energy: -22.848
flat angles C4'-P-C4' energy: -20.699
flat angles P-C4'-P energy: -13.417
tors. eta vs tors. theta energy: -37.905
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -516.234100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.234100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.238055 (E_RNA)
where:
Base-Base interactions energy: -380.293
where: short stacking energy: -140.448
Base-Backbone interact. energy: -0.788
local terms energy: -136.157155
where:
bonds (distance) C4'-P energy: -23.555
bonds (distance) P-C4' energy: -31.151
flat angles C4'-P-C4' energy: -24.981
flat angles P-C4'-P energy: -18.554
tors. eta vs tors. theta energy: -37.917
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: 1, replica: 9
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -613.537596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.537596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.728445 (E_RNA)
where:
Base-Base interactions energy: -440.432
where: short stacking energy: -167.226
Base-Backbone interact. energy: -0.041
local terms energy: -173.460184
where:
bonds (distance) C4'-P energy: -31.625
bonds (distance) P-C4' energy: -30.962
flat angles C4'-P-C4' energy: -34.729
flat angles P-C4'-P energy: -26.020
tors. eta vs tors. theta energy: -50.124
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -606.662954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.662954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.132230 (E_RNA)
where:
Base-Base interactions energy: -441.086
where: short stacking energy: -172.139
Base-Backbone interact. energy: -0.041
local terms energy: -166.004828
where:
bonds (distance) C4'-P energy: -30.333
bonds (distance) P-C4' energy: -27.116
flat angles C4'-P-C4' energy: -34.086
flat angles P-C4'-P energy: -23.768
tors. eta vs tors. theta energy: -50.702
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: 3, replica: 10
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -605.606488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.606488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.884707 (E_RNA)
where:
Base-Base interactions energy: -443.413
where: short stacking energy: -167.219
Base-Backbone interact. energy: 0.067
local terms energy: -162.538446
where:
bonds (distance) C4'-P energy: -28.257
bonds (distance) P-C4' energy: -28.364
flat angles C4'-P-C4' energy: -30.946
flat angles P-C4'-P energy: -26.746
tors. eta vs tors. theta energy: -48.226
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -601.669284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.669284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.898115 (E_RNA)
where:
Base-Base interactions energy: -437.233
where: short stacking energy: -167.719
Base-Backbone interact. energy: -0.002
local terms energy: -164.663796
where:
bonds (distance) C4'-P energy: -28.213
bonds (distance) P-C4' energy: -27.179
flat angles C4'-P-C4' energy: -35.649
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -51.458
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -587.890270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.890270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.979883 (E_RNA)
where:
Base-Base interactions energy: -438.949
where: short stacking energy: -170.794
Base-Backbone interact. energy: -0.001
local terms energy: -149.029810
where:
bonds (distance) C4'-P energy: -26.069
bonds (distance) P-C4' energy: -18.551
flat angles C4'-P-C4' energy: -31.409
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -49.200
Dist. restrs. and SS energy: 0.090 (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: 3
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -582.660572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.660572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.059019 (E_RNA)
where:
Base-Base interactions energy: -434.740
where: short stacking energy: -162.762
Base-Backbone interact. energy: -0.042
local terms energy: -148.276697
where:
bonds (distance) C4'-P energy: -28.169
bonds (distance) P-C4' energy: -19.835
flat angles C4'-P-C4' energy: -31.594
flat angles P-C4'-P energy: -19.917
tors. eta vs tors. theta energy: -48.762
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -574.517207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.517207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.770672 (E_RNA)
where:
Base-Base interactions energy: -421.016
where: short stacking energy: -159.533
Base-Backbone interact. energy: -0.156
local terms energy: -153.598885
where:
bonds (distance) C4'-P energy: -23.607
bonds (distance) P-C4' energy: -21.311
flat angles C4'-P-C4' energy: -31.368
flat angles P-C4'-P energy: -26.020
tors. eta vs tors. theta energy: -51.293
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -569.240604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.240604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.282376 (E_RNA)
where:
Base-Base interactions energy: -420.685
where: short stacking energy: -159.369
Base-Backbone interact. energy: -0.001
local terms energy: -148.596664
where:
bonds (distance) C4'-P energy: -23.719
bonds (distance) P-C4' energy: -23.800
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -20.463
tors. eta vs tors. theta energy: -49.211
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -528.045385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.045385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.393088 (E_RNA)
where:
Base-Base interactions energy: -402.122
where: short stacking energy: -145.695
Base-Backbone interact. energy: 2.434
local terms energy: -128.704366
where:
bonds (distance) C4'-P energy: -20.111
bonds (distance) P-C4' energy: -21.469
flat angles C4'-P-C4' energy: -24.723
flat angles P-C4'-P energy: -21.135
tors. eta vs tors. theta energy: -41.266
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -489.970231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.970231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.535759 (E_RNA)
where:
Base-Base interactions energy: -366.372
where: short stacking energy: -135.723
Base-Backbone interact. energy: 3.343
local terms energy: -131.506296
where:
bonds (distance) C4'-P energy: -19.824
bonds (distance) P-C4' energy: -26.743
flat angles C4'-P-C4' energy: -28.452
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: -36.401
Dist. restrs. and SS energy: 4.566 (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: 9
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -612.396912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.396912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.665167 (E_RNA)
where:
Base-Base interactions energy: -453.204
where: short stacking energy: -173.845
Base-Backbone interact. energy: 0.177
local terms energy: -159.638484
where:
bonds (distance) C4'-P energy: -28.700
bonds (distance) P-C4' energy: -24.692
flat angles C4'-P-C4' energy: -33.614
flat angles P-C4'-P energy: -24.324
tors. eta vs tors. theta energy: -48.308
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: 2, replica: 6
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -609.606172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.606172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.828706 (E_RNA)
where:
Base-Base interactions energy: -445.459
where: short stacking energy: -172.716
Base-Backbone interact. energy: -0.019
local terms energy: -164.350707
where:
bonds (distance) C4'-P energy: -28.331
bonds (distance) P-C4' energy: -31.190
flat angles C4'-P-C4' energy: -34.233
flat angles P-C4'-P energy: -21.709
tors. eta vs tors. theta energy: -48.887
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -607.868230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.868230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.965815 (E_RNA)
where:
Base-Base interactions energy: -443.879
where: short stacking energy: -168.598
Base-Backbone interact. energy: -0.042
local terms energy: -164.616268
where:
bonds (distance) C4'-P energy: -22.469
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -34.895
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -52.499
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -593.486717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.486717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.784504 (E_RNA)
where:
Base-Base interactions energy: -439.274
where: short stacking energy: -171.067
Base-Backbone interact. energy: -0.089
local terms energy: -154.420570
where:
bonds (distance) C4'-P energy: -24.384
bonds (distance) P-C4' energy: -29.054
flat angles C4'-P-C4' energy: -28.986
flat angles P-C4'-P energy: -23.674
tors. eta vs tors. theta energy: -48.323
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -590.086054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.086054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.460908 (E_RNA)
where:
Base-Base interactions energy: -433.580
where: short stacking energy: -166.944
Base-Backbone interact. energy: -0.607
local terms energy: -156.274153
where:
bonds (distance) C4'-P energy: -27.889
bonds (distance) P-C4' energy: -22.918
flat angles C4'-P-C4' energy: -31.599
flat angles P-C4'-P energy: -26.279
tors. eta vs tors. theta energy: -47.590
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: 5
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -582.504340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.504340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.818388 (E_RNA)
where:
Base-Base interactions energy: -425.462
where: short stacking energy: -161.842
Base-Backbone interact. energy: -0.280
local terms energy: -157.076565
where:
bonds (distance) C4'-P energy: -25.867
bonds (distance) P-C4' energy: -30.928
flat angles C4'-P-C4' energy: -30.727
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -49.178
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -573.914573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.914573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.345672 (E_RNA)
where:
Base-Base interactions energy: -426.230
where: short stacking energy: -160.922
Base-Backbone interact. energy: -0.017
local terms energy: -148.121748
where:
bonds (distance) C4'-P energy: -30.824
bonds (distance) P-C4' energy: -18.720
flat angles C4'-P-C4' energy: -28.248
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -49.592
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -530.575948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.575948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.251029 (E_RNA)
where:
Base-Base interactions energy: -395.719
where: short stacking energy: -149.042
Base-Backbone interact. energy: -0.826
local terms energy: -134.706086
where:
bonds (distance) C4'-P energy: -25.158
bonds (distance) P-C4' energy: -25.864
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -15.209
tors. eta vs tors. theta energy: -36.684
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -551.796290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.796290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.073435 (E_RNA)
where:
Base-Base interactions energy: -414.394
where: short stacking energy: -154.646
Base-Backbone interact. energy: -0.322
local terms energy: -137.357760
where:
bonds (distance) C4'-P energy: -18.041
bonds (distance) P-C4' energy: -27.337
flat angles C4'-P-C4' energy: -26.543
flat angles P-C4'-P energy: -19.236
tors. eta vs tors. theta energy: -46.200
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -486.548857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.548857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.224689 (E_RNA)
where:
Base-Base interactions energy: -367.120
where: short stacking energy: -125.253
Base-Backbone interact. energy: -0.493
local terms energy: -122.611177
where:
bonds (distance) C4'-P energy: -20.784
bonds (distance) P-C4' energy: -20.198
flat angles C4'-P-C4' energy: -32.259
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -38.421
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: 6
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -604.996351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.996351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.446148 (E_RNA)
where:
Base-Base interactions energy: -445.438
where: short stacking energy: -172.298
Base-Backbone interact. energy: -0.577
local terms energy: -161.779299
where:
bonds (distance) C4'-P energy: -26.555
bonds (distance) P-C4' energy: -23.945
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -26.521
tors. eta vs tors. theta energy: -50.477
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.348 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -611.464080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.464080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.760367 (E_RNA)
where:
Base-Base interactions energy: -450.808
where: short stacking energy: -175.187
Base-Backbone interact. energy: -0.122
local terms energy: -161.987007
where:
bonds (distance) C4'-P energy: -23.726
bonds (distance) P-C4' energy: -29.439
flat angles C4'-P-C4' energy: -33.396
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -50.300
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -599.586981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.586981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.677249 (E_RNA)
where:
Base-Base interactions energy: -443.171
where: short stacking energy: -171.719
Base-Backbone interact. energy: -0.001
local terms energy: -157.037515
where:
bonds (distance) C4'-P energy: -25.048
bonds (distance) P-C4' energy: -27.203
flat angles C4'-P-C4' energy: -31.857
flat angles P-C4'-P energy: -24.061
tors. eta vs tors. theta energy: -48.868
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -592.497314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.497314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.832533 (E_RNA)
where:
Base-Base interactions energy: -438.009
where: short stacking energy: -167.353
Base-Backbone interact. energy: -0.000
local terms energy: -154.823700
where:
bonds (distance) C4'-P energy: -29.784
bonds (distance) P-C4' energy: -23.968
flat angles C4'-P-C4' energy: -30.389
flat angles P-C4'-P energy: -22.996
tors. eta vs tors. theta energy: -47.686
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -590.314647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.314647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.449713 (E_RNA)
where:
Base-Base interactions energy: -434.257
where: short stacking energy: -168.898
Base-Backbone interact. energy: -0.000
local terms energy: -156.192614
where:
bonds (distance) C4'-P energy: -30.253
bonds (distance) P-C4' energy: -20.561
flat angles C4'-P-C4' energy: -31.800
flat angles P-C4'-P energy: -25.097
tors. eta vs tors. theta energy: -48.482
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -574.185229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.185229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.402730 (E_RNA)
where:
Base-Base interactions energy: -423.434
where: short stacking energy: -164.025
Base-Backbone interact. energy: -0.006
local terms energy: -150.963048
where:
bonds (distance) C4'-P energy: -22.836
bonds (distance) P-C4' energy: -29.751
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -45.793
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -559.680039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.680039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.830273 (E_RNA)
where:
Base-Base interactions energy: -423.424
where: short stacking energy: -158.633
Base-Backbone interact. energy: -0.218
local terms energy: -136.188611
where:
bonds (distance) C4'-P energy: -21.822
bonds (distance) P-C4' energy: -12.732
flat angles C4'-P-C4' energy: -31.133
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -48.215
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -522.229596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.229596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.912448 (E_RNA)
where:
Base-Base interactions energy: -388.700
where: short stacking energy: -144.495
Base-Backbone interact. energy: -0.162
local terms energy: -134.050166
where:
bonds (distance) C4'-P energy: -23.676
bonds (distance) P-C4' energy: -25.428
flat angles C4'-P-C4' energy: -29.799
flat angles P-C4'-P energy: -12.600
tors. eta vs tors. theta energy: -42.547
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -550.312448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.312448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.502325 (E_RNA)
where:
Base-Base interactions energy: -404.294
where: short stacking energy: -151.734
Base-Backbone interact. energy: -0.013
local terms energy: -146.195483
where:
bonds (distance) C4'-P energy: -22.622
bonds (distance) P-C4' energy: -27.676
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -22.065
tors. eta vs tors. theta energy: -46.466
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -488.424742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.424742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.758783 (E_RNA)
where:
Base-Base interactions energy: -367.870
where: short stacking energy: -136.352
Base-Backbone interact. energy: 2.212
local terms energy: -127.100151
where:
bonds (distance) C4'-P energy: -25.104
bonds (distance) P-C4' energy: -20.508
flat angles C4'-P-C4' energy: -24.375
flat angles P-C4'-P energy: -18.419
tors. eta vs tors. theta energy: -38.694
Dist. restrs. and SS energy: 4.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -607.243952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.243952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.408092 (E_RNA)
where:
Base-Base interactions energy: -445.896
where: short stacking energy: -173.012
Base-Backbone interact. energy: -0.003
local terms energy: -161.509482
where:
bonds (distance) C4'-P energy: -28.388
bonds (distance) P-C4' energy: -29.667
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -24.460
tors. eta vs tors. theta energy: -47.893
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -603.862329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.862329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.252861 (E_RNA)
where:
Base-Base interactions energy: -450.650
where: short stacking energy: -173.013
Base-Backbone interact. energy: -0.001
local terms energy: -154.805556
where:
bonds (distance) C4'-P energy: -22.816
bonds (distance) P-C4' energy: -26.013
flat angles C4'-P-C4' energy: -32.126
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: -52.330
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -601.780326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.780326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.823305 (E_RNA)
where:
Base-Base interactions energy: -444.610
where: short stacking energy: -166.292
Base-Backbone interact. energy: -0.041
local terms energy: -157.401824
where:
bonds (distance) C4'-P energy: -23.876
bonds (distance) P-C4' energy: -25.511
flat angles C4'-P-C4' energy: -33.725
flat angles P-C4'-P energy: -24.838
tors. eta vs tors. theta energy: -49.451
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -596.410325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.410325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.660443 (E_RNA)
where:
Base-Base interactions energy: -444.737
where: short stacking energy: -170.269
Base-Backbone interact. energy: -0.126
local terms energy: -151.796733
where:
bonds (distance) C4'-P energy: -20.390
bonds (distance) P-C4' energy: -32.053
flat angles C4'-P-C4' energy: -28.155
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -47.275
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -598.294990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.294990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.461564 (E_RNA)
where:
Base-Base interactions energy: -437.929
where: short stacking energy: -168.459
Base-Backbone interact. energy: -0.043
local terms energy: -160.489845
where:
bonds (distance) C4'-P energy: -26.856
bonds (distance) P-C4' energy: -24.133
flat angles C4'-P-C4' energy: -32.760
flat angles P-C4'-P energy: -25.657
tors. eta vs tors. theta energy: -51.084
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -581.365760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.365760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.683956 (E_RNA)
where:
Base-Base interactions energy: -429.391
where: short stacking energy: -165.178
Base-Backbone interact. energy: -0.001
local terms energy: -154.790616
where:
bonds (distance) C4'-P energy: -27.096
bonds (distance) P-C4' energy: -23.446
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -48.677
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -575.407507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.407507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.543012 (E_RNA)
where:
Base-Base interactions energy: -430.824
where: short stacking energy: -165.681
Base-Backbone interact. energy: -0.279
local terms energy: -144.439785
where:
bonds (distance) C4'-P energy: -19.987
bonds (distance) P-C4' energy: -30.531
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -14.599
tors. eta vs tors. theta energy: -48.834
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -572.455627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.455627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.683920 (E_RNA)
where:
Base-Base interactions energy: -427.642
where: short stacking energy: -157.040
Base-Backbone interact. energy: -0.156
local terms energy: -144.885356
where:
bonds (distance) C4'-P energy: -19.618
bonds (distance) P-C4' energy: -23.817
flat angles C4'-P-C4' energy: -31.626
flat angles P-C4'-P energy: -22.225
tors. eta vs tors. theta energy: -47.598
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -518.786453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.786453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.046295 (E_RNA)
where:
Base-Base interactions energy: -393.115
where: short stacking energy: -144.081
Base-Backbone interact. energy: 0.551
local terms energy: -131.482093
where:
bonds (distance) C4'-P energy: -24.152
bonds (distance) P-C4' energy: -25.971
flat angles C4'-P-C4' energy: -27.307
flat angles P-C4'-P energy: -13.970
tors. eta vs tors. theta energy: -40.082
Dist. restrs. and SS energy: 5.260 (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: 4
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -479.771929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.771929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.029121 (E_RNA)
where:
Base-Base interactions energy: -370.641
where: short stacking energy: -138.199
Base-Backbone interact. energy: 2.895
local terms energy: -113.283256
where:
bonds (distance) C4'-P energy: -13.630
bonds (distance) P-C4' energy: -14.181
flat angles C4'-P-C4' energy: -28.792
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -36.294
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: 1, replica: 9
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -605.014708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.014708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.257878 (E_RNA)
where:
Base-Base interactions energy: -450.846
where: short stacking energy: -173.608
Base-Backbone interact. energy: -0.122
local terms energy: -154.401100
where:
bonds (distance) C4'-P energy: -24.008
bonds (distance) P-C4' energy: -26.626
flat angles C4'-P-C4' energy: -29.843
flat angles P-C4'-P energy: -23.906
tors. eta vs tors. theta energy: -50.018
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -606.088215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.088215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.257873 (E_RNA)
where:
Base-Base interactions energy: -442.009
where: short stacking energy: -171.648
Base-Backbone interact. energy: -0.002
local terms energy: -164.246754
where:
bonds (distance) C4'-P energy: -22.572
bonds (distance) P-C4' energy: -32.227
flat angles C4'-P-C4' energy: -32.367
flat angles P-C4'-P energy: -26.833
tors. eta vs tors. theta energy: -50.248
Dist. restrs. and SS energy: 0.170 (S_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: 340
Temperature: 1.000000
Total energy: -600.901458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.901458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.027982 (E_RNA)
where:
Base-Base interactions energy: -440.120
where: short stacking energy: -170.499
Base-Backbone interact. energy: -0.000
local terms energy: -160.908183
where:
bonds (distance) C4'-P energy: -26.325
bonds (distance) P-C4' energy: -25.277
flat angles C4'-P-C4' energy: -32.194
flat angles P-C4'-P energy: -27.860
tors. eta vs tors. theta energy: -49.252
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -603.001338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.001338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.103179 (E_RNA)
where:
Base-Base interactions energy: -439.537
where: short stacking energy: -164.771
Base-Backbone interact. energy: -0.001
local terms energy: -163.565305
where:
bonds (distance) C4'-P energy: -27.838
bonds (distance) P-C4' energy: -29.342
flat angles C4'-P-C4' energy: -31.734
flat angles P-C4'-P energy: -24.961
tors. eta vs tors. theta energy: -49.690
Dist. restrs. and SS energy: 0.102 (S_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: -581.816490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.816490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.110485 (E_RNA)
where:
Base-Base interactions energy: -430.180
where: short stacking energy: -164.584
Base-Backbone interact. energy: -0.010
local terms energy: -154.769534
where:
bonds (distance) C4'-P energy: -30.995
bonds (distance) P-C4' energy: -24.679
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -19.889
tors. eta vs tors. theta energy: -48.104
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.849 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -583.034510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.034510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.278736 (E_RNA)
where:
Base-Base interactions energy: -430.107
where: short stacking energy: -156.976
Base-Backbone interact. energy: -0.001
local terms energy: -153.171104
where:
bonds (distance) C4'-P energy: -23.193
bonds (distance) P-C4' energy: -27.130
flat angles C4'-P-C4' energy: -30.918
flat angles P-C4'-P energy: -24.763
tors. eta vs tors. theta energy: -47.167
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -566.138112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.138112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.476502 (E_RNA)
where:
Base-Base interactions energy: -420.729
where: short stacking energy: -160.200
Base-Backbone interact. energy: 0.683
local terms energy: -146.430776
where:
bonds (distance) C4'-P energy: -20.514
bonds (distance) P-C4' energy: -23.721
flat angles C4'-P-C4' energy: -29.995
flat angles P-C4'-P energy: -23.969
tors. eta vs tors. theta energy: -48.232
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -555.700960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.700960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.178553 (E_RNA)
where:
Base-Base interactions energy: -414.761
where: short stacking energy: -161.872
Base-Backbone interact. energy: -0.076
local terms energy: -141.341843
where:
bonds (distance) C4'-P energy: -20.910
bonds (distance) P-C4' energy: -20.754
flat angles C4'-P-C4' energy: -29.192
flat angles P-C4'-P energy: -24.300
tors. eta vs tors. theta energy: -46.187
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -495.273358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.273358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.151784 (E_RNA)
where:
Base-Base interactions energy: -365.668
where: short stacking energy: -125.719
Base-Backbone interact. energy: -0.047
local terms energy: -132.436225
where:
bonds (distance) C4'-P energy: -22.267
bonds (distance) P-C4' energy: -30.123
flat angles C4'-P-C4' energy: -19.919
flat angles P-C4'-P energy: -24.157
tors. eta vs tors. theta energy: -35.971
Dist. restrs. and SS energy: 2.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -503.483603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.483603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.386305 (E_RNA)
where:
Base-Base interactions energy: -377.150
where: short stacking energy: -138.725
Base-Backbone interact. energy: 0.737
local terms energy: -133.973730
where:
bonds (distance) C4'-P energy: -24.728
bonds (distance) P-C4' energy: -19.398
flat angles C4'-P-C4' energy: -29.975
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -36.744
Dist. restrs. and SS energy: 6.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -610.015678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.015678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.387877 (E_RNA)
where:
Base-Base interactions energy: -447.123
where: short stacking energy: -171.105
Base-Backbone interact. energy: -0.009
local terms energy: -163.255293
where:
bonds (distance) C4'-P energy: -28.799
bonds (distance) P-C4' energy: -27.794
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -25.664
tors. eta vs tors. theta energy: -49.121
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -614.632360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.632360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.758003 (E_RNA)
where:
Base-Base interactions energy: -442.840
where: short stacking energy: -173.738
Base-Backbone interact. energy: -0.122
local terms energy: -171.795247
where:
bonds (distance) C4'-P energy: -32.933
bonds (distance) P-C4' energy: -28.193
flat angles C4'-P-C4' energy: -33.976
flat angles P-C4'-P energy: -24.846
tors. eta vs tors. theta energy: -51.847
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -600.099846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.099846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.459959 (E_RNA)
where:
Base-Base interactions energy: -436.937
where: short stacking energy: -168.850
Base-Backbone interact. energy: -0.001
local terms energy: -163.521667
where:
bonds (distance) C4'-P energy: -29.091
bonds (distance) P-C4' energy: -26.875
flat angles C4'-P-C4' energy: -33.164
flat angles P-C4'-P energy: -23.139
tors. eta vs tors. theta energy: -51.253
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: 4, replica: 3
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -585.341989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.341989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.978630 (E_RNA)
where:
Base-Base interactions energy: -430.568
where: short stacking energy: -161.453
Base-Backbone interact. energy: -0.004
local terms energy: -155.987493
where:
bonds (distance) C4'-P energy: -25.525
bonds (distance) P-C4' energy: -26.994
flat angles C4'-P-C4' energy: -34.013
flat angles P-C4'-P energy: -20.964
tors. eta vs tors. theta energy: -48.491
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -581.860348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.860348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.024225 (E_RNA)
where:
Base-Base interactions energy: -437.852
where: short stacking energy: -164.537
Base-Backbone interact. energy: -0.003
local terms energy: -144.169804
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -27.170
flat angles C4'-P-C4' energy: -22.072
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -48.859
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -568.303548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.303548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.760904 (E_RNA)
where:
Base-Base interactions energy: -421.600
where: short stacking energy: -158.337
Base-Backbone interact. energy: 2.126
local terms energy: -149.286480
where:
bonds (distance) C4'-P energy: -24.737
bonds (distance) P-C4' energy: -28.495
flat angles C4'-P-C4' energy: -30.359
flat angles P-C4'-P energy: -16.301
tors. eta vs tors. theta energy: -49.395
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: 1
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -570.454718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.454718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.825186 (E_RNA)
where:
Base-Base interactions energy: -428.220
where: short stacking energy: -166.944
Base-Backbone interact. energy: -0.043
local terms energy: -142.562507
where:
bonds (distance) C4'-P energy: -21.278
bonds (distance) P-C4' energy: -21.806
flat angles C4'-P-C4' energy: -29.971
flat angles P-C4'-P energy: -20.811
tors. eta vs tors. theta energy: -48.696
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: 8, replica: 2
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -565.161259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.161259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.674162 (E_RNA)
where:
Base-Base interactions energy: -420.585
where: short stacking energy: -160.124
Base-Backbone interact. energy: -0.002
local terms energy: -145.087200
where:
bonds (distance) C4'-P energy: -26.388
bonds (distance) P-C4' energy: -24.667
flat angles C4'-P-C4' energy: -24.807
flat angles P-C4'-P energy: -21.246
tors. eta vs tors. theta energy: -47.978
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: 9, replica: 4
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -497.647367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.647367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.111586 (E_RNA)
where:
Base-Base interactions energy: -367.172
where: short stacking energy: -138.143
Base-Backbone interact. energy: -0.705
local terms energy: -135.235176
where:
bonds (distance) C4'-P energy: -25.066
bonds (distance) P-C4' energy: -22.224
flat angles C4'-P-C4' energy: -32.107
flat angles P-C4'-P energy: -17.572
tors. eta vs tors. theta energy: -38.267
Dist. restrs. and SS energy: 5.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -490.314579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.314579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.060787 (E_RNA)
where:
Base-Base interactions energy: -365.808
where: short stacking energy: -137.203
Base-Backbone interact. energy: -1.564
local terms energy: -124.688026
where:
bonds (distance) C4'-P energy: -25.973
bonds (distance) P-C4' energy: -20.371
flat angles C4'-P-C4' energy: -17.364
flat angles P-C4'-P energy: -20.390
tors. eta vs tors. theta energy: -40.590
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: 5
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -606.787759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.787759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.879561 (E_RNA)
where:
Base-Base interactions energy: -448.510
where: short stacking energy: -172.626
Base-Backbone interact. energy: -0.574
local terms energy: -157.880943
where:
bonds (distance) C4'-P energy: -28.963
bonds (distance) P-C4' energy: -24.976
flat angles C4'-P-C4' energy: -31.786
flat angles P-C4'-P energy: -22.491
tors. eta vs tors. theta energy: -49.666
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -601.670108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.670108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.881960 (E_RNA)
where:
Base-Base interactions energy: -440.146
where: short stacking energy: -164.498
Base-Backbone interact. energy: -0.042
local terms energy: -161.693841
where:
bonds (distance) C4'-P energy: -26.331
bonds (distance) P-C4' energy: -29.752
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -24.562
tors. eta vs tors. theta energy: -51.682
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -601.566493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.566493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.621248 (E_RNA)
where:
Base-Base interactions energy: -445.820
where: short stacking energy: -169.595
Base-Backbone interact. energy: -0.248
local terms energy: -155.660280
where:
bonds (distance) C4'-P energy: -22.744
bonds (distance) P-C4' energy: -27.767
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -22.789
tors. eta vs tors. theta energy: -50.558
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -600.173737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.173737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.454107 (E_RNA)
where:
Base-Base interactions energy: -439.940
where: short stacking energy: -168.289
Base-Backbone interact. energy: -0.014
local terms energy: -160.499751
where:
bonds (distance) C4'-P energy: -22.331
bonds (distance) P-C4' energy: -28.801
flat angles C4'-P-C4' energy: -35.455
flat angles P-C4'-P energy: -24.109
tors. eta vs tors. theta energy: -49.804
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -570.621659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.621659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.235573 (E_RNA)
where:
Base-Base interactions energy: -427.396
where: short stacking energy: -162.114
Base-Backbone interact. energy: -0.157
local terms energy: -143.682996
where:
bonds (distance) C4'-P energy: -22.753
bonds (distance) P-C4' energy: -23.264
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -21.446
tors. eta vs tors. theta energy: -44.902
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: 10
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -567.879576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.879576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.071525 (E_RNA)
where:
Base-Base interactions energy: -429.130
where: short stacking energy: -161.392
Base-Backbone interact. energy: -0.002
local terms energy: -138.939904
where:
bonds (distance) C4'-P energy: -15.732
bonds (distance) P-C4' energy: -21.772
flat angles C4'-P-C4' energy: -32.078
flat angles P-C4'-P energy: -19.651
tors. eta vs tors. theta energy: -49.706
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -563.664135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.664135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.175092 (E_RNA)
where:
Base-Base interactions energy: -414.006
where: short stacking energy: -152.334
Base-Backbone interact. energy: -0.000
local terms energy: -150.168803
where:
bonds (distance) C4'-P energy: -22.112
bonds (distance) P-C4' energy: -27.359
flat angles C4'-P-C4' energy: -30.799
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: -48.622
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: 1
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -570.776619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.776619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.218156 (E_RNA)
where:
Base-Base interactions energy: -424.559
where: short stacking energy: -166.023
Base-Backbone interact. energy: -0.001
local terms energy: -146.657996
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -20.561
flat angles C4'-P-C4' energy: -28.082
flat angles P-C4'-P energy: -23.242
tors. eta vs tors. theta energy: -47.652
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: 9, replica: 4
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -484.367991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.367991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.762852 (E_RNA)
where:
Base-Base interactions energy: -373.790
where: short stacking energy: -134.256
Base-Backbone interact. energy: -0.279
local terms energy: -114.693727
where:
bonds (distance) C4'-P energy: -20.372
bonds (distance) P-C4' energy: -16.821
flat angles C4'-P-C4' energy: -23.243
flat angles P-C4'-P energy: -15.503
tors. eta vs tors. theta energy: -38.756
Dist. restrs. and SS energy: 4.395 (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: 7
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -502.413076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.413076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.161705 (E_RNA)
where:
Base-Base interactions energy: -383.736
where: short stacking energy: -139.733
Base-Backbone interact. energy: 1.490
local terms energy: -123.915892
where:
bonds (distance) C4'-P energy: -20.115
bonds (distance) P-C4' energy: -21.804
flat angles C4'-P-C4' energy: -25.379
flat angles P-C4'-P energy: -19.300
tors. eta vs tors. theta energy: -37.318
Dist. restrs. and SS energy: 3.749 (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: 5
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -608.838204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.838204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.840109 (E_RNA)
where:
Base-Base interactions energy: -448.369
where: short stacking energy: -172.991
Base-Backbone interact. energy: -0.043
local terms energy: -160.576834
where:
bonds (distance) C4'-P energy: -25.287
bonds (distance) P-C4' energy: -24.150
flat angles C4'-P-C4' energy: -34.695
flat angles P-C4'-P energy: -27.443
tors. eta vs tors. theta energy: -49.002
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -599.596548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.596548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.019560 (E_RNA)
where:
Base-Base interactions energy: -439.122
where: short stacking energy: -167.783
Base-Backbone interact. energy: -0.047
local terms energy: -160.850288
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -27.571
flat angles C4'-P-C4' energy: -33.972
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -50.893
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -596.071683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.071683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.431991 (E_RNA)
where:
Base-Base interactions energy: -430.368
where: short stacking energy: -160.275
Base-Backbone interact. energy: -0.001
local terms energy: -166.063814
where:
bonds (distance) C4'-P energy: -30.247
bonds (distance) P-C4' energy: -29.238
flat angles C4'-P-C4' energy: -34.634
flat angles P-C4'-P energy: -23.286
tors. eta vs tors. theta energy: -48.659
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: 4, replica: 3
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -594.605904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.605904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.233102 (E_RNA)
where:
Base-Base interactions energy: -437.477
where: short stacking energy: -166.302
Base-Backbone interact. energy: -0.005
local terms energy: -159.040658
where:
bonds (distance) C4'-P energy: -25.875
bonds (distance) P-C4' energy: -24.994
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -24.748
tors. eta vs tors. theta energy: -51.683
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -575.470122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.470122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.495255 (E_RNA)
where:
Base-Base interactions energy: -424.972
where: short stacking energy: -163.609
Base-Backbone interact. energy: -0.004
local terms energy: -150.519259
where:
bonds (distance) C4'-P energy: -16.649
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -47.888
Dist. restrs. and SS energy: 0.025 (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: 10
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -578.258623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.258623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.792794 (E_RNA)
where:
Base-Base interactions energy: -424.075
where: short stacking energy: -162.197
Base-Backbone interact. energy: -0.001
local terms energy: -154.716168
where:
bonds (distance) C4'-P energy: -20.860
bonds (distance) P-C4' energy: -25.991
flat angles C4'-P-C4' energy: -30.817
flat angles P-C4'-P energy: -25.815
tors. eta vs tors. theta energy: -51.234
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -564.688589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.688589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.206521 (E_RNA)
where:
Base-Base interactions energy: -422.299
where: short stacking energy: -156.608
Base-Backbone interact. energy: -0.263
local terms energy: -142.644702
where:
bonds (distance) C4'-P energy: -28.110
bonds (distance) P-C4' energy: -23.266
flat angles C4'-P-C4' energy: -29.338
flat angles P-C4'-P energy: -15.255
tors. eta vs tors. theta energy: -46.675
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: 8, replica: 1
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -564.562285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.562285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.963000 (E_RNA)
where:
Base-Base interactions energy: -418.847
where: short stacking energy: -162.226
Base-Backbone interact. energy: -0.468
local terms energy: -145.647634
where:
bonds (distance) C4'-P energy: -23.826
bonds (distance) P-C4' energy: -20.986
flat angles C4'-P-C4' energy: -29.184
flat angles P-C4'-P energy: -26.499
tors. eta vs tors. theta energy: -45.153
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -505.304960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.304960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.444442 (E_RNA)
where:
Base-Base interactions energy: -378.882
where: short stacking energy: -143.252
Base-Backbone interact. energy: -1.125
local terms energy: -129.437326
where:
bonds (distance) C4'-P energy: -17.926
bonds (distance) P-C4' energy: -23.188
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -17.664
tors. eta vs tors. theta energy: -39.619
Dist. restrs. and SS energy: 4.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -492.349700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.349700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.610303 (E_RNA)
where:
Base-Base interactions energy: -379.742
where: short stacking energy: -147.688
Base-Backbone interact. energy: 3.738
local terms energy: -118.606580
where:
bonds (distance) C4'-P energy: -24.808
bonds (distance) P-C4' energy: -19.546
flat angles C4'-P-C4' energy: -17.979
flat angles P-C4'-P energy: -16.955
tors. eta vs tors. theta energy: -39.319
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: 6
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -612.040076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.040076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.386606 (E_RNA)
where:
Base-Base interactions energy: -452.466
where: short stacking energy: -175.351
Base-Backbone interact. energy: -0.001
local terms energy: -160.051124
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -29.262
flat angles C4'-P-C4' energy: -32.845
flat angles P-C4'-P energy: -21.477
tors. eta vs tors. theta energy: -50.693
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -603.895154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.895154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.938906 (E_RNA)
where:
Base-Base interactions energy: -445.050
where: short stacking energy: -169.932
Base-Backbone interact. energy: -0.000
local terms energy: -159.899030
where:
bonds (distance) C4'-P energy: -22.457
bonds (distance) P-C4' energy: -29.450
flat angles C4'-P-C4' energy: -34.436
flat angles P-C4'-P energy: -21.839
tors. eta vs tors. theta energy: -51.716
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -593.368152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.368152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.508554 (E_RNA)
where:
Base-Base interactions energy: -439.387
where: short stacking energy: -168.687
Base-Backbone interact. energy: -0.000
local terms energy: -154.120801
where:
bonds (distance) C4'-P energy: -18.932
bonds (distance) P-C4' energy: -26.146
flat angles C4'-P-C4' energy: -34.895
flat angles P-C4'-P energy: -22.176
tors. eta vs tors. theta energy: -51.972
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -589.035809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.035809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.131225 (E_RNA)
where:
Base-Base interactions energy: -436.283
where: short stacking energy: -161.500
Base-Backbone interact. energy: -0.013
local terms energy: -152.835572
where:
bonds (distance) C4'-P energy: -24.980
bonds (distance) P-C4' energy: -27.550
flat angles C4'-P-C4' energy: -31.531
flat angles P-C4'-P energy: -19.644
tors. eta vs tors. theta energy: -49.131
Dist. restrs. and SS energy: 0.095 (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: 8
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -585.135627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.135627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.741310 (E_RNA)
where:
Base-Base interactions energy: -439.209
where: short stacking energy: -166.556
Base-Backbone interact. energy: -0.047
local terms energy: -146.485449
where:
bonds (distance) C4'-P energy: -21.755
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -22.116
tors. eta vs tors. theta energy: -48.159
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: 6, replica: 10
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -580.395404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.395404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.691786 (E_RNA)
where:
Base-Base interactions energy: -432.238
where: short stacking energy: -163.604
Base-Backbone interact. energy: -0.015
local terms energy: -148.439137
where:
bonds (distance) C4'-P energy: -23.161
bonds (distance) P-C4' energy: -24.943
flat angles C4'-P-C4' energy: -29.769
flat angles P-C4'-P energy: -23.809
tors. eta vs tors. theta energy: -46.757
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: 7, replica: 2
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -572.003051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.003051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.296772 (E_RNA)
where:
Base-Base interactions energy: -426.635
where: short stacking energy: -163.729
Base-Backbone interact. energy: -0.004
local terms energy: -145.657114
where:
bonds (distance) C4'-P energy: -14.763
bonds (distance) P-C4' energy: -30.871
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -18.794
tors. eta vs tors. theta energy: -49.526
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: 8, replica: 1
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -565.903031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.903031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.242104 (E_RNA)
where:
Base-Base interactions energy: -423.655
where: short stacking energy: -161.903
Base-Backbone interact. energy: -0.003
local terms energy: -142.584059
where:
bonds (distance) C4'-P energy: -20.745
bonds (distance) P-C4' energy: -23.559
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -19.555
tors. eta vs tors. theta energy: -48.770
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -488.589535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.589535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.527326 (E_RNA)
where:
Base-Base interactions energy: -354.446
where: short stacking energy: -127.969
Base-Backbone interact. energy: -0.381
local terms energy: -137.700168
where:
bonds (distance) C4'-P energy: -23.110
bonds (distance) P-C4' energy: -26.665
flat angles C4'-P-C4' energy: -32.596
flat angles P-C4'-P energy: -21.393
tors. eta vs tors. theta energy: -33.936
Dist. restrs. and SS energy: 3.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -509.224309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.224309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.776658 (E_RNA)
where:
Base-Base interactions energy: -381.426
where: short stacking energy: -141.275
Base-Backbone interact. energy: 2.091
local terms energy: -130.442076
where:
bonds (distance) C4'-P energy: -20.996
bonds (distance) P-C4' energy: -28.606
flat angles C4'-P-C4' energy: -24.449
flat angles P-C4'-P energy: -19.231
tors. eta vs tors. theta energy: -37.161
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: 1, replica: 6
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -612.816239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.816239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.864202 (E_RNA)
where:
Base-Base interactions energy: -440.008
where: short stacking energy: -169.218
Base-Backbone interact. energy: -0.207
local terms energy: -172.649327
where:
bonds (distance) C4'-P energy: -30.395
bonds (distance) P-C4' energy: -34.117
flat angles C4'-P-C4' energy: -32.013
flat angles P-C4'-P energy: -26.487
tors. eta vs tors. theta energy: -49.637
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -603.974746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.974746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.239596 (E_RNA)
where:
Base-Base interactions energy: -446.825
where: short stacking energy: -168.605
Base-Backbone interact. energy: -0.001
local terms energy: -157.413698
where:
bonds (distance) C4'-P energy: -28.710
bonds (distance) P-C4' energy: -27.958
flat angles C4'-P-C4' energy: -29.558
flat angles P-C4'-P energy: -22.544
tors. eta vs tors. theta energy: -48.643
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -594.104308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.104308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.155840 (E_RNA)
where:
Base-Base interactions energy: -433.654
where: short stacking energy: -164.495
Base-Backbone interact. energy: -0.004
local terms energy: -161.589878
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -23.680
flat angles C4'-P-C4' energy: -35.154
flat angles P-C4'-P energy: -24.423
tors. eta vs tors. theta energy: -49.859
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -590.563965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.563965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.972235 (E_RNA)
where:
Base-Base interactions energy: -432.968
where: short stacking energy: -170.094
Base-Backbone interact. energy: -0.470
local terms energy: -157.533628
where:
bonds (distance) C4'-P energy: -27.256
bonds (distance) P-C4' energy: -21.537
flat angles C4'-P-C4' energy: -33.207
flat angles P-C4'-P energy: -24.587
tors. eta vs tors. theta energy: -50.946
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -575.314120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.314120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.963023 (E_RNA)
where:
Base-Base interactions energy: -421.247
where: short stacking energy: -160.299
Base-Backbone interact. energy: -0.016
local terms energy: -159.558741
where:
bonds (distance) C4'-P energy: -29.648
bonds (distance) P-C4' energy: -27.161
flat angles C4'-P-C4' energy: -31.317
flat angles P-C4'-P energy: -21.004
tors. eta vs tors. theta energy: -50.429
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.859 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -585.751975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.751975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.186939 (E_RNA)
where:
Base-Base interactions energy: -441.430
where: short stacking energy: -172.366
Base-Backbone interact. energy: -0.001
local terms energy: -144.756250
where:
bonds (distance) C4'-P energy: -26.172
bonds (distance) P-C4' energy: -17.084
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -20.444
tors. eta vs tors. theta energy: -51.344
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -572.386831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.386831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.849236 (E_RNA)
where:
Base-Base interactions energy: -420.030
where: short stacking energy: -158.614
Base-Backbone interact. energy: -0.290
local terms energy: -152.528642
where:
bonds (distance) C4'-P energy: -23.908
bonds (distance) P-C4' energy: -28.956
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -18.806
tors. eta vs tors. theta energy: -49.832
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -560.327197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.327197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.507603 (E_RNA)
where:
Base-Base interactions energy: -415.665
where: short stacking energy: -158.501
Base-Backbone interact. energy: -0.042
local terms energy: -144.799962
where:
bonds (distance) C4'-P energy: -21.358
bonds (distance) P-C4' energy: -29.285
flat angles C4'-P-C4' energy: -26.029
flat angles P-C4'-P energy: -22.740
tors. eta vs tors. theta energy: -45.387
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -454.836923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.836923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.405163 (E_RNA)
where:
Base-Base interactions energy: -332.846
where: short stacking energy: -119.767
Base-Backbone interact. energy: 1.046
local terms energy: -124.605062
where:
bonds (distance) C4'-P energy: -24.258
bonds (distance) P-C4' energy: -24.024
flat angles C4'-P-C4' energy: -28.001
flat angles P-C4'-P energy: -19.482
tors. eta vs tors. theta energy: -28.840
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: 10, replica: 7
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -490.406920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.406920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.183113 (E_RNA)
where:
Base-Base interactions energy: -377.509
where: short stacking energy: -140.948
Base-Backbone interact. energy: 2.923
local terms energy: -120.597217
where:
bonds (distance) C4'-P energy: -14.138
bonds (distance) P-C4' energy: -25.585
flat angles C4'-P-C4' energy: -22.046
flat angles P-C4'-P energy: -23.020
tors. eta vs tors. theta energy: -35.808
Dist. restrs. and SS energy: 4.776 (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: 9
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -612.500935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.500935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.652108 (E_RNA)
where:
Base-Base interactions energy: -445.592
where: short stacking energy: -172.751
Base-Backbone interact. energy: -0.000
local terms energy: -167.059535
where:
bonds (distance) C4'-P energy: -33.608
bonds (distance) P-C4' energy: -31.156
flat angles C4'-P-C4' energy: -29.103
flat angles P-C4'-P energy: -21.940
tors. eta vs tors. theta energy: -51.253
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -599.979295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.979295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.269731 (E_RNA)
where:
Base-Base interactions energy: -438.193
where: short stacking energy: -169.835
Base-Backbone interact. energy: -0.290
local terms energy: -163.676062
where:
bonds (distance) C4'-P energy: -32.220
bonds (distance) P-C4' energy: -25.283
flat angles C4'-P-C4' energy: -33.566
flat angles P-C4'-P energy: -21.755
tors. eta vs tors. theta energy: -50.852
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -607.693108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.693108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.942818 (E_RNA)
where:
Base-Base interactions energy: -439.028
where: short stacking energy: -164.132
Base-Backbone interact. energy: -0.003
local terms energy: -168.911527
where:
bonds (distance) C4'-P energy: -31.214
bonds (distance) P-C4' energy: -28.626
flat angles C4'-P-C4' energy: -35.283
flat angles P-C4'-P energy: -22.200
tors. eta vs tors. theta energy: -51.588
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -603.917691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.917691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.018421 (E_RNA)
where:
Base-Base interactions energy: -451.807
where: short stacking energy: -169.821
Base-Backbone interact. energy: -0.001
local terms energy: -152.308529
where:
bonds (distance) C4'-P energy: -23.243
bonds (distance) P-C4' energy: -26.432
flat angles C4'-P-C4' energy: -33.182
flat angles P-C4'-P energy: -19.363
tors. eta vs tors. theta energy: -50.089
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -576.035403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.035403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.270435 (E_RNA)
where:
Base-Base interactions energy: -433.324
where: short stacking energy: -160.210
Base-Backbone interact. energy: -0.296
local terms energy: -142.651092
where:
bonds (distance) C4'-P energy: -21.408
bonds (distance) P-C4' energy: -22.496
flat angles C4'-P-C4' energy: -27.703
flat angles P-C4'-P energy: -24.621
tors. eta vs tors. theta energy: -46.423
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -564.315816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.315816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.817845 (E_RNA)
where:
Base-Base interactions energy: -427.137
where: short stacking energy: -160.326
Base-Backbone interact. energy: -0.061
local terms energy: -137.634733
where:
bonds (distance) C4'-P energy: -21.142
bonds (distance) P-C4' energy: -23.044
flat angles C4'-P-C4' energy: -25.821
flat angles P-C4'-P energy: -19.659
tors. eta vs tors. theta energy: -47.969
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -563.134436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.134436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.243469 (E_RNA)
where:
Base-Base interactions energy: -415.744
where: short stacking energy: -157.189
Base-Backbone interact. energy: -0.412
local terms energy: -147.087175
where:
bonds (distance) C4'-P energy: -23.429
bonds (distance) P-C4' energy: -27.044
flat angles C4'-P-C4' energy: -24.435
flat angles P-C4'-P energy: -25.655
tors. eta vs tors. theta energy: -46.525
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -567.162357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.162357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.359267 (E_RNA)
where:
Base-Base interactions energy: -410.922
where: short stacking energy: -155.246
Base-Backbone interact. energy: -0.002
local terms energy: -156.434928
where:
bonds (distance) C4'-P energy: -26.939
bonds (distance) P-C4' energy: -31.161
flat angles C4'-P-C4' energy: -26.299
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -48.956
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -488.616091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.616091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.831088 (E_RNA)
where:
Base-Base interactions energy: -378.139
where: short stacking energy: -134.981
Base-Backbone interact. energy: 1.407
local terms energy: -115.099229
where:
bonds (distance) C4'-P energy: -16.421
bonds (distance) P-C4' energy: -28.731
flat angles C4'-P-C4' energy: -19.512
flat angles P-C4'-P energy: -13.161
tors. eta vs tors. theta energy: -37.275
Dist. restrs. and SS energy: 3.215 (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: 4
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -480.008383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.008383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.983593 (E_RNA)
where:
Base-Base interactions energy: -369.022
where: short stacking energy: -132.031
Base-Backbone interact. energy: -0.392
local terms energy: -111.569145
where:
bonds (distance) C4'-P energy: -23.101
bonds (distance) P-C4' energy: -8.368
flat angles C4'-P-C4' energy: -27.477
flat angles P-C4'-P energy: -16.832
tors. eta vs tors. theta energy: -35.790
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: 1, replica: 9
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -612.547343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.547343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.603025 (E_RNA)
where:
Base-Base interactions energy: -447.749
where: short stacking energy: -173.083
Base-Backbone interact. energy: -0.000
local terms energy: -166.112034
where:
bonds (distance) C4'-P energy: -25.131
bonds (distance) P-C4' energy: -26.682
flat angles C4'-P-C4' energy: -34.629
flat angles P-C4'-P energy: -28.255
tors. eta vs tors. theta energy: -51.415
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -601.070086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.070086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.295723 (E_RNA)
where:
Base-Base interactions energy: -434.334
where: short stacking energy: -164.340
Base-Backbone interact. energy: -0.127
local terms energy: -167.838969
where:
bonds (distance) C4'-P energy: -27.047
bonds (distance) P-C4' energy: -29.788
flat angles C4'-P-C4' energy: -35.121
flat angles P-C4'-P energy: -25.459
tors. eta vs tors. theta energy: -50.423
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -603.748545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.748545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.923688 (E_RNA)
where:
Base-Base interactions energy: -445.158
where: short stacking energy: -170.868
Base-Backbone interact. energy: -0.001
local terms energy: -158.765346
where:
bonds (distance) C4'-P energy: -26.640
bonds (distance) P-C4' energy: -27.179
flat angles C4'-P-C4' energy: -30.565
flat angles P-C4'-P energy: -24.771
tors. eta vs tors. theta energy: -49.610
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -603.316119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.316119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.522658 (E_RNA)
where:
Base-Base interactions energy: -441.784
where: short stacking energy: -166.882
Base-Backbone interact. energy: -0.041
local terms energy: -161.697299
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -24.346
flat angles C4'-P-C4' energy: -31.616
flat angles P-C4'-P energy: -26.541
tors. eta vs tors. theta energy: -50.239
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -576.999936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.999936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.363017 (E_RNA)
where:
Base-Base interactions energy: -427.189
where: short stacking energy: -161.743
Base-Backbone interact. energy: -0.003
local terms energy: -150.171150
where:
bonds (distance) C4'-P energy: -27.913
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -26.241
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -47.122
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: 6, replica: 1
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -556.967704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.967704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.997475 (E_RNA)
where:
Base-Base interactions energy: -413.268
where: short stacking energy: -150.628
Base-Backbone interact. energy: -0.001
local terms energy: -143.728043
where:
bonds (distance) C4'-P energy: -20.447
bonds (distance) P-C4' energy: -22.714
flat angles C4'-P-C4' energy: -28.084
flat angles P-C4'-P energy: -24.408
tors. eta vs tors. theta energy: -48.075
Dist. restrs. and SS energy: 0.030 (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: 3
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -563.353226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.353226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.424437 (E_RNA)
where:
Base-Base interactions energy: -411.182
where: short stacking energy: -150.617
Base-Backbone interact. energy: 5.486
local terms energy: -158.011221
where:
bonds (distance) C4'-P energy: -28.405
bonds (distance) P-C4' energy: -28.350
flat angles C4'-P-C4' energy: -31.585
flat angles P-C4'-P energy: -19.698
tors. eta vs tors. theta energy: -49.973
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -568.660909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.660909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.974174 (E_RNA)
where:
Base-Base interactions energy: -422.878
where: short stacking energy: -163.182
Base-Backbone interact. energy: -0.022
local terms energy: -146.073975
where:
bonds (distance) C4'-P energy: -25.950
bonds (distance) P-C4' energy: -23.345
flat angles C4'-P-C4' energy: -25.788
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -48.374
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: 9, replica: 7
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -491.646992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.646992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.535535 (E_RNA)
where:
Base-Base interactions energy: -371.213
where: short stacking energy: -128.339
Base-Backbone interact. energy: 1.843
local terms energy: -123.165284
where:
bonds (distance) C4'-P energy: -21.029
bonds (distance) P-C4' energy: -25.189
flat angles C4'-P-C4' energy: -18.815
flat angles P-C4'-P energy: -19.339
tors. eta vs tors. theta energy: -38.794
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -524.693576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.693576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.377638 (E_RNA)
where:
Base-Base interactions energy: -378.565
where: short stacking energy: -134.946
Base-Backbone interact. energy: 5.318
local terms energy: -152.130976
where:
bonds (distance) C4'-P energy: -28.389
bonds (distance) P-C4' energy: -34.017
flat angles C4'-P-C4' energy: -27.321
flat angles P-C4'-P energy: -24.929
tors. eta vs tors. theta energy: -37.475
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -606.704946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.704946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.137755 (E_RNA)
where:
Base-Base interactions energy: -438.844
where: short stacking energy: -170.379
Base-Backbone interact. energy: -0.004
local terms energy: -168.290422
where:
bonds (distance) C4'-P energy: -28.318
bonds (distance) P-C4' energy: -32.523
flat angles C4'-P-C4' energy: -32.280
flat angles P-C4'-P energy: -25.250
tors. eta vs tors. theta energy: -49.920
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -602.485001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.485001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.552965 (E_RNA)
where:
Base-Base interactions energy: -439.629
where: short stacking energy: -165.231
Base-Backbone interact. energy: -0.047
local terms energy: -162.938162
where:
bonds (distance) C4'-P energy: -26.290
bonds (distance) P-C4' energy: -25.775
flat angles C4'-P-C4' energy: -30.929
flat angles P-C4'-P energy: -28.197
tors. eta vs tors. theta energy: -51.748
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -609.733594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.733594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.006345 (E_RNA)
where:
Base-Base interactions energy: -444.388
where: short stacking energy: -170.943
Base-Backbone interact. energy: -0.042
local terms energy: -165.576581
where:
bonds (distance) C4'-P energy: -26.048
bonds (distance) P-C4' energy: -28.853
flat angles C4'-P-C4' energy: -35.315
flat angles P-C4'-P energy: -24.930
tors. eta vs tors. theta energy: -50.430
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -604.351842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.351842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.453179 (E_RNA)
where:
Base-Base interactions energy: -444.540
where: short stacking energy: -171.085
Base-Backbone interact. energy: -0.017
local terms energy: -159.896740
where:
bonds (distance) C4'-P energy: -28.151
bonds (distance) P-C4' energy: -30.463
flat angles C4'-P-C4' energy: -32.321
flat angles P-C4'-P energy: -18.847
tors. eta vs tors. theta energy: -50.115
Dist. restrs. and SS energy: 0.101 (S_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: 348
Temperature: 1.100000
Total energy: -579.849751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.849751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.048672 (E_RNA)
where:
Base-Base interactions energy: -428.647
where: short stacking energy: -161.444
Base-Backbone interact. energy: -0.002
local terms energy: -151.400024
where:
bonds (distance) C4'-P energy: -27.473
bonds (distance) P-C4' energy: -19.552
flat angles C4'-P-C4' energy: -32.765
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -49.575
Dist. restrs. and SS energy: 0.199 (S_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: 348
Temperature: 1.150000
Total energy: -569.171652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.171652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.406603 (E_RNA)
where:
Base-Base interactions energy: -425.852
where: short stacking energy: -160.218
Base-Backbone interact. energy: -0.002
local terms energy: -143.552464
where:
bonds (distance) C4'-P energy: -13.985
bonds (distance) P-C4' energy: -27.066
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -21.592
tors. eta vs tors. theta energy: -48.877
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -562.741156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.741156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.982011 (E_RNA)
where:
Base-Base interactions energy: -419.070
where: short stacking energy: -157.302
Base-Backbone interact. energy: -0.011
local terms energy: -143.901202
where:
bonds (distance) C4'-P energy: -22.108
bonds (distance) P-C4' energy: -21.429
flat angles C4'-P-C4' energy: -31.751
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -47.733
Dist. restrs. and SS energy: 0.241 (S_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: 348
Temperature: 1.250000
Total energy: -559.511371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.511371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.845364 (E_RNA)
where:
Base-Base interactions energy: -414.288
where: short stacking energy: -156.322
Base-Backbone interact. energy: -0.051
local terms energy: -146.079268
where:
bonds (distance) C4'-P energy: -22.493
bonds (distance) P-C4' energy: -26.814
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -19.577
tors. eta vs tors. theta energy: -45.861
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -492.244577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.244577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.838910 (E_RNA)
where:
Base-Base interactions energy: -378.009
where: short stacking energy: -131.394
Base-Backbone interact. energy: 2.500
local terms energy: -120.330081
where:
bonds (distance) C4'-P energy: -20.518
bonds (distance) P-C4' energy: -18.165
flat angles C4'-P-C4' energy: -27.957
flat angles P-C4'-P energy: -17.764
tors. eta vs tors. theta energy: -35.926
Dist. restrs. and SS energy: 3.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -476.550788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.550788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.880871 (E_RNA)
where:
Base-Base interactions energy: -356.406
where: short stacking energy: -129.881
Base-Backbone interact. energy: 0.260
local terms energy: -121.734802
where:
bonds (distance) C4'-P energy: -15.507
bonds (distance) P-C4' energy: -25.019
flat angles C4'-P-C4' energy: -29.833
flat angles P-C4'-P energy: -11.938
tors. eta vs tors. theta energy: -39.438
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: 9
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -609.555300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.555300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.917008 (E_RNA)
where:
Base-Base interactions energy: -441.347
where: short stacking energy: -168.365
Base-Backbone interact. energy: -0.156
local terms energy: -168.414249
where:
bonds (distance) C4'-P energy: -30.958
bonds (distance) P-C4' energy: -29.706
flat angles C4'-P-C4' energy: -32.391
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -51.612
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -610.792206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.792206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.976385 (E_RNA)
where:
Base-Base interactions energy: -446.788
where: short stacking energy: -170.176
Base-Backbone interact. energy: -0.002
local terms energy: -164.186698
where:
bonds (distance) C4'-P energy: -29.639
bonds (distance) P-C4' energy: -30.771
flat angles C4'-P-C4' energy: -28.293
flat angles P-C4'-P energy: -27.146
tors. eta vs tors. theta energy: -48.338
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -597.902163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.902163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.155533 (E_RNA)
where:
Base-Base interactions energy: -435.660
where: short stacking energy: -170.577
Base-Backbone interact. energy: -0.003
local terms energy: -162.491924
where:
bonds (distance) C4'-P energy: -28.130
bonds (distance) P-C4' energy: -32.127
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -21.087
tors. eta vs tors. theta energy: -49.901
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -588.113143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.113143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.217323 (E_RNA)
where:
Base-Base interactions energy: -432.348
where: short stacking energy: -161.093
Base-Backbone interact. energy: -0.003
local terms energy: -155.867152
where:
bonds (distance) C4'-P energy: -23.888
bonds (distance) P-C4' energy: -27.257
flat angles C4'-P-C4' energy: -29.724
flat angles P-C4'-P energy: -26.206
tors. eta vs tors. theta energy: -48.793
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -588.781971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.781971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.255685 (E_RNA)
where:
Base-Base interactions energy: -432.756
where: short stacking energy: -170.277
Base-Backbone interact. energy: -0.122
local terms energy: -156.377045
where:
bonds (distance) C4'-P energy: -30.907
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -21.337
tors. eta vs tors. theta energy: -49.011
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -582.796874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.796874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.098545 (E_RNA)
where:
Base-Base interactions energy: -432.669
where: short stacking energy: -163.189
Base-Backbone interact. energy: -0.001
local terms energy: -150.428479
where:
bonds (distance) C4'-P energy: -23.088
bonds (distance) P-C4' energy: -27.606
flat angles C4'-P-C4' energy: -26.946
flat angles P-C4'-P energy: -24.256
tors. eta vs tors. theta energy: -48.533
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -557.805067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.805067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.215700 (E_RNA)
where:
Base-Base interactions energy: -412.804
where: short stacking energy: -153.736
Base-Backbone interact. energy: -0.270
local terms energy: -145.142005
where:
bonds (distance) C4'-P energy: -28.912
bonds (distance) P-C4' energy: -17.552
flat angles C4'-P-C4' energy: -32.257
flat angles P-C4'-P energy: -15.999
tors. eta vs tors. theta energy: -50.422
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: 8, replica: 3
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -569.364033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.364033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.831324 (E_RNA)
where:
Base-Base interactions energy: -426.179
where: short stacking energy: -161.868
Base-Backbone interact. energy: -0.284
local terms energy: -143.367631
where:
bonds (distance) C4'-P energy: -21.417
bonds (distance) P-C4' energy: -26.063
flat angles C4'-P-C4' energy: -27.774
flat angles P-C4'-P energy: -21.741
tors. eta vs tors. theta energy: -46.372
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -500.916187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.916187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.123210 (E_RNA)
where:
Base-Base interactions energy: -377.902
where: short stacking energy: -135.911
Base-Backbone interact. energy: 1.128
local terms energy: -125.348463
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -16.023
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -15.458
tors. eta vs tors. theta energy: -34.130
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -478.768616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.768616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.155947 (E_RNA)
where:
Base-Base interactions energy: -356.278
where: short stacking energy: -123.524
Base-Backbone interact. energy: 1.147
local terms energy: -125.024669
where:
bonds (distance) C4'-P energy: -23.645
bonds (distance) P-C4' energy: -18.584
flat angles C4'-P-C4' energy: -22.357
flat angles P-C4'-P energy: -21.700
tors. eta vs tors. theta energy: -38.740
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: 1, replica: 8
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -609.310903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.310903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.425065 (E_RNA)
where:
Base-Base interactions energy: -446.165
where: short stacking energy: -172.536
Base-Backbone interact. energy: -0.001
local terms energy: -163.259191
where:
bonds (distance) C4'-P energy: -23.731
bonds (distance) P-C4' energy: -30.333
flat angles C4'-P-C4' energy: -31.059
flat angles P-C4'-P energy: -27.012
tors. eta vs tors. theta energy: -51.124
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -600.139706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.139706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.341795 (E_RNA)
where:
Base-Base interactions energy: -444.196
where: short stacking energy: -172.770
Base-Backbone interact. energy: -0.156
local terms energy: -155.989159
where:
bonds (distance) C4'-P energy: -24.989
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -29.719
flat angles P-C4'-P energy: -23.103
tors. eta vs tors. theta energy: -51.961
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -600.763277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.763277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.069927 (E_RNA)
where:
Base-Base interactions energy: -437.731
where: short stacking energy: -160.911
Base-Backbone interact. energy: -0.183
local terms energy: -163.155814
where:
bonds (distance) C4'-P energy: -27.443
bonds (distance) P-C4' energy: -30.208
flat angles C4'-P-C4' energy: -33.993
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -49.809
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -588.313450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.313450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.470555 (E_RNA)
where:
Base-Base interactions energy: -432.104
where: short stacking energy: -164.060
Base-Backbone interact. energy: -0.001
local terms energy: -156.365343
where:
bonds (distance) C4'-P energy: -25.642
bonds (distance) P-C4' energy: -30.090
flat angles C4'-P-C4' energy: -29.944
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -48.608
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -585.160486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.160486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.535787 (E_RNA)
where:
Base-Base interactions energy: -445.276
where: short stacking energy: -167.759
Base-Backbone interact. energy: -0.001
local terms energy: -140.258700
where:
bonds (distance) C4'-P energy: -18.170
bonds (distance) P-C4' energy: -21.301
flat angles C4'-P-C4' energy: -29.154
flat angles P-C4'-P energy: -22.916
tors. eta vs tors. theta energy: -48.717
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -576.215939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.215939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.377532 (E_RNA)
where:
Base-Base interactions energy: -422.402
where: short stacking energy: -160.226
Base-Backbone interact. energy: -0.001
local terms energy: -153.974351
where:
bonds (distance) C4'-P energy: -18.888
bonds (distance) P-C4' energy: -28.834
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -25.619
tors. eta vs tors. theta energy: -49.229
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -567.249702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.249702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.715585 (E_RNA)
where:
Base-Base interactions energy: -420.993
where: short stacking energy: -156.640
Base-Backbone interact. energy: -0.004
local terms energy: -147.262025
where:
bonds (distance) C4'-P energy: -22.890
bonds (distance) P-C4' energy: -24.607
flat angles C4'-P-C4' energy: -27.709
flat angles P-C4'-P energy: -25.529
tors. eta vs tors. theta energy: -46.527
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -570.685852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.685852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.063902 (E_RNA)
where:
Base-Base interactions energy: -420.137
where: short stacking energy: -160.777
Base-Backbone interact. energy: 0.504
local terms energy: -151.431030
where:
bonds (distance) C4'-P energy: -22.375
bonds (distance) P-C4' energy: -22.327
flat angles C4'-P-C4' energy: -31.982
flat angles P-C4'-P energy: -26.803
tors. eta vs tors. theta energy: -47.944
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -501.406126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.406126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.764980 (E_RNA)
where:
Base-Base interactions energy: -376.548
where: short stacking energy: -138.365
Base-Backbone interact. energy: -0.337
local terms energy: -125.880033
where:
bonds (distance) C4'-P energy: -17.037
bonds (distance) P-C4' energy: -27.273
flat angles C4'-P-C4' energy: -28.999
flat angles P-C4'-P energy: -14.077
tors. eta vs tors. theta energy: -38.494
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: 10, replica: 7
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -469.188823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.188823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.520206 (E_RNA)
where:
Base-Base interactions energy: -344.988
where: short stacking energy: -129.153
Base-Backbone interact. energy: -0.256
local terms energy: -128.276798
where:
bonds (distance) C4'-P energy: -18.952
bonds (distance) P-C4' energy: -27.338
flat angles C4'-P-C4' energy: -30.651
flat angles P-C4'-P energy: -12.899
tors. eta vs tors. theta energy: -38.436
Dist. restrs. and SS energy: 4.331 (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: 8
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -615.160843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.160843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.922096 (E_RNA)
where:
Base-Base interactions energy: -441.239
where: short stacking energy: -166.509
Base-Backbone interact. energy: -0.746
local terms energy: -173.936832
where:
bonds (distance) C4'-P energy: -28.433
bonds (distance) P-C4' energy: -33.729
flat angles C4'-P-C4' energy: -34.647
flat angles P-C4'-P energy: -27.777
tors. eta vs tors. theta energy: -49.351
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: 9
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -618.044892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.044892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.179436 (E_RNA)
where:
Base-Base interactions energy: -451.445
where: short stacking energy: -173.186
Base-Backbone interact. energy: -0.001
local terms energy: -166.733897
where:
bonds (distance) C4'-P energy: -30.739
bonds (distance) P-C4' energy: -32.840
flat angles C4'-P-C4' energy: -29.719
flat angles P-C4'-P energy: -24.986
tors. eta vs tors. theta energy: -48.450
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -606.523283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.523283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.598361 (E_RNA)
where:
Base-Base interactions energy: -438.001
where: short stacking energy: -169.805
Base-Backbone interact. energy: -0.309
local terms energy: -168.288406
where:
bonds (distance) C4'-P energy: -24.211
bonds (distance) P-C4' energy: -29.818
flat angles C4'-P-C4' energy: -35.881
flat angles P-C4'-P energy: -26.843
tors. eta vs tors. theta energy: -51.535
Dist. restrs. and SS energy: 0.075 (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: 5
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -586.397080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.397080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.740585 (E_RNA)
where:
Base-Base interactions energy: -433.961
where: short stacking energy: -166.408
Base-Backbone interact. energy: -0.215
local terms energy: -152.563927
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -28.976
flat angles C4'-P-C4' energy: -28.799
flat angles P-C4'-P energy: -25.120
tors. eta vs tors. theta energy: -48.066
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: 5, replica: 1
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -582.342283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.342283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.612459 (E_RNA)
where:
Base-Base interactions energy: -437.358
where: short stacking energy: -167.841
Base-Backbone interact. energy: -0.002
local terms energy: -145.252955
where:
bonds (distance) C4'-P energy: -22.423
bonds (distance) P-C4' energy: -23.190
flat angles C4'-P-C4' energy: -28.297
flat angles P-C4'-P energy: -22.770
tors. eta vs tors. theta energy: -48.573
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -579.603288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.603288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.839224 (E_RNA)
where:
Base-Base interactions energy: -424.843
where: short stacking energy: -157.065
Base-Backbone interact. energy: -0.041
local terms energy: -155.327230
where:
bonds (distance) C4'-P energy: -27.107
bonds (distance) P-C4' energy: -24.949
flat angles C4'-P-C4' energy: -29.526
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -49.394
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -581.811776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.811776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.989433 (E_RNA)
where:
Base-Base interactions energy: -428.126
where: short stacking energy: -162.164
Base-Backbone interact. energy: -0.001
local terms energy: -153.862986
where:
bonds (distance) C4'-P energy: -25.352
bonds (distance) P-C4' energy: -29.623
flat angles C4'-P-C4' energy: -27.295
flat angles P-C4'-P energy: -21.424
tors. eta vs tors. theta energy: -50.169
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -563.652762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.652762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.982337 (E_RNA)
where:
Base-Base interactions energy: -415.425
where: short stacking energy: -159.602
Base-Backbone interact. energy: -0.044
local terms energy: -148.513347
where:
bonds (distance) C4'-P energy: -26.040
bonds (distance) P-C4' energy: -25.824
flat angles C4'-P-C4' energy: -27.173
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -46.778
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -505.270495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.270495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.115411 (E_RNA)
where:
Base-Base interactions energy: -379.570
where: short stacking energy: -138.505
Base-Backbone interact. energy: -0.871
local terms energy: -125.673613
where:
bonds (distance) C4'-P energy: -17.360
bonds (distance) P-C4' energy: -26.613
flat angles C4'-P-C4' energy: -24.281
flat angles P-C4'-P energy: -17.294
tors. eta vs tors. theta energy: -40.126
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: 10, replica: 7
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -497.061135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.061135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.487891 (E_RNA)
where:
Base-Base interactions energy: -375.112
where: short stacking energy: -143.689
Base-Backbone interact. energy: 0.662
local terms energy: -124.037812
where:
bonds (distance) C4'-P energy: -13.325
bonds (distance) P-C4' energy: -24.177
flat angles C4'-P-C4' energy: -30.174
flat angles P-C4'-P energy: -17.724
tors. eta vs tors. theta energy: -38.638
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: 9
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -616.663940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.663940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.802662 (E_RNA)
where:
Base-Base interactions energy: -450.985
where: short stacking energy: -168.649
Base-Backbone interact. energy: -0.122
local terms energy: -165.695627
where:
bonds (distance) C4'-P energy: -29.781
bonds (distance) P-C4' energy: -25.289
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -26.557
tors. eta vs tors. theta energy: -50.846
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -601.932761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.932761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.369919 (E_RNA)
where:
Base-Base interactions energy: -442.128
where: short stacking energy: -170.028
Base-Backbone interact. energy: -0.008
local terms energy: -160.233892
where:
bonds (distance) C4'-P energy: -26.979
bonds (distance) P-C4' energy: -29.597
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -49.428
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: 6
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -610.916375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.916375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.059609 (E_RNA)
where:
Base-Base interactions energy: -441.246
where: short stacking energy: -170.613
Base-Backbone interact. energy: -0.001
local terms energy: -169.812626
where:
bonds (distance) C4'-P energy: -29.080
bonds (distance) P-C4' energy: -28.744
flat angles C4'-P-C4' energy: -33.830
flat angles P-C4'-P energy: -26.334
tors. eta vs tors. theta energy: -51.825
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -593.962816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.962816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.116214 (E_RNA)
where:
Base-Base interactions energy: -436.514
where: short stacking energy: -170.412
Base-Backbone interact. energy: -0.172
local terms energy: -157.430352
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -23.439
flat angles C4'-P-C4' energy: -30.139
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -52.181
Dist. restrs. and SS energy: 0.153 (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: 3
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -585.612269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.612269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.851795 (E_RNA)
where:
Base-Base interactions energy: -429.572
where: short stacking energy: -161.963
Base-Backbone interact. energy: -0.293
local terms energy: -155.986318
where:
bonds (distance) C4'-P energy: -22.326
bonds (distance) P-C4' energy: -28.204
flat angles C4'-P-C4' energy: -33.442
flat angles P-C4'-P energy: -20.693
tors. eta vs tors. theta energy: -51.321
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -584.460407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.460407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.992835 (E_RNA)
where:
Base-Base interactions energy: -441.404
where: short stacking energy: -165.868
Base-Backbone interact. energy: -0.002
local terms energy: -143.587456
where:
bonds (distance) C4'-P energy: -23.996
bonds (distance) P-C4' energy: -20.428
flat angles C4'-P-C4' energy: -27.524
flat angles P-C4'-P energy: -21.428
tors. eta vs tors. theta energy: -50.212
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: 7, replica: 10
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -578.417724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.417724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.695912 (E_RNA)
where:
Base-Base interactions energy: -433.493
where: short stacking energy: -168.246
Base-Backbone interact. energy: -0.575
local terms energy: -144.628427
where:
bonds (distance) C4'-P energy: -18.152
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -20.785
tors. eta vs tors. theta energy: -49.196
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -571.207101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.207101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.528975 (E_RNA)
where:
Base-Base interactions energy: -416.453
where: short stacking energy: -163.183
Base-Backbone interact. energy: -0.002
local terms energy: -155.074433
where:
bonds (distance) C4'-P energy: -24.203
bonds (distance) P-C4' energy: -24.091
flat angles C4'-P-C4' energy: -31.478
flat angles P-C4'-P energy: -23.459
tors. eta vs tors. theta energy: -51.845
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -514.963067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.963067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.300983 (E_RNA)
where:
Base-Base interactions energy: -388.862
where: short stacking energy: -143.584
Base-Backbone interact. energy: 0.035
local terms energy: -127.474688
where:
bonds (distance) C4'-P energy: -24.198
bonds (distance) P-C4' energy: -15.116
flat angles C4'-P-C4' energy: -26.476
flat angles P-C4'-P energy: -20.472
tors. eta vs tors. theta energy: -41.212
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: 10, replica: 7
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -474.155337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.155337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.847085 (E_RNA)
where:
Base-Base interactions energy: -360.116
where: short stacking energy: -128.110
Base-Backbone interact. energy: 0.331
local terms energy: -115.062160
where:
bonds (distance) C4'-P energy: -15.642
bonds (distance) P-C4' energy: -21.351
flat angles C4'-P-C4' energy: -25.395
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -34.245
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -616.126565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.126565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.364456 (E_RNA)
where:
Base-Base interactions energy: -445.077
where: short stacking energy: -165.534
Base-Backbone interact. energy: -0.280
local terms energy: -171.007654
where:
bonds (distance) C4'-P energy: -31.272
bonds (distance) P-C4' energy: -27.516
flat angles C4'-P-C4' energy: -35.739
flat angles P-C4'-P energy: -26.762
tors. eta vs tors. theta energy: -49.719
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -600.915683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.915683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.222106 (E_RNA)
where:
Base-Base interactions energy: -440.865
where: short stacking energy: -163.239
Base-Backbone interact. energy: -0.014
local terms energy: -160.343246
where:
bonds (distance) C4'-P energy: -27.622
bonds (distance) P-C4' energy: -27.593
flat angles C4'-P-C4' energy: -31.575
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -49.766
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: 8
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -596.148004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.148004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.674148 (E_RNA)
where:
Base-Base interactions energy: -441.240
where: short stacking energy: -170.916
Base-Backbone interact. energy: -0.000
local terms energy: -155.434100
where:
bonds (distance) C4'-P energy: -29.078
bonds (distance) P-C4' energy: -26.756
flat angles C4'-P-C4' energy: -32.267
flat angles P-C4'-P energy: -18.643
tors. eta vs tors. theta energy: -48.689
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -591.493764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.493764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.640650 (E_RNA)
where:
Base-Base interactions energy: -446.831
where: short stacking energy: -173.356
Base-Backbone interact. energy: -0.005
local terms energy: -144.804527
where:
bonds (distance) C4'-P energy: -19.670
bonds (distance) P-C4' energy: -27.818
flat angles C4'-P-C4' energy: -29.044
flat angles P-C4'-P energy: -18.157
tors. eta vs tors. theta energy: -50.115
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -583.340577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.340577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.650438 (E_RNA)
where:
Base-Base interactions energy: -421.786
where: short stacking energy: -163.171
Base-Backbone interact. energy: -0.575
local terms energy: -161.289516
where:
bonds (distance) C4'-P energy: -26.681
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -33.004
flat angles P-C4'-P energy: -24.055
tors. eta vs tors. theta energy: -48.996
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -577.191231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.191231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.765983 (E_RNA)
where:
Base-Base interactions energy: -425.831
where: short stacking energy: -168.880
Base-Backbone interact. energy: -0.406
local terms energy: -151.528792
where:
bonds (distance) C4'-P energy: -20.540
bonds (distance) P-C4' energy: -31.149
flat angles C4'-P-C4' energy: -33.626
flat angles P-C4'-P energy: -18.164
tors. eta vs tors. theta energy: -48.050
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: 7, replica: 1
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -583.546579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.546579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.977580 (E_RNA)
where:
Base-Base interactions energy: -436.144
where: short stacking energy: -162.330
Base-Backbone interact. energy: 0.557
local terms energy: -148.390155
where:
bonds (distance) C4'-P energy: -24.433
bonds (distance) P-C4' energy: -26.669
flat angles C4'-P-C4' energy: -27.483
flat angles P-C4'-P energy: -22.730
tors. eta vs tors. theta energy: -47.075
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -517.460369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.460369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.738089 (E_RNA)
where:
Base-Base interactions energy: -389.084
where: short stacking energy: -142.423
Base-Backbone interact. energy: -2.168
local terms energy: -131.485510
where:
bonds (distance) C4'-P energy: -24.992
bonds (distance) P-C4' energy: -21.300
flat angles C4'-P-C4' energy: -26.534
flat angles P-C4'-P energy: -21.572
tors. eta vs tors. theta energy: -37.087
Dist. restrs. and SS energy: 5.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -555.959664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.959664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.473416 (E_RNA)
where:
Base-Base interactions energy: -410.429
where: short stacking energy: -157.791
Base-Backbone interact. energy: -0.009
local terms energy: -146.036032
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -27.024
flat angles C4'-P-C4' energy: -26.591
flat angles P-C4'-P energy: -18.663
tors. eta vs tors. theta energy: -47.466
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: 10, replica: 7
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -489.291793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.291793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.129957 (E_RNA)
where:
Base-Base interactions energy: -355.085
where: short stacking energy: -124.703
Base-Backbone interact. energy: -0.647
local terms energy: -134.397941
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -30.615
flat angles C4'-P-C4' energy: -23.644
flat angles P-C4'-P energy: -20.229
tors. eta vs tors. theta energy: -35.821
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: 1, replica: 6
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -612.554916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.554916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.980933 (E_RNA)
where:
Base-Base interactions energy: -444.320
where: short stacking energy: -173.785
Base-Backbone interact. energy: -0.000
local terms energy: -169.502155
where:
bonds (distance) C4'-P energy: -33.397
bonds (distance) P-C4' energy: -30.249
flat angles C4'-P-C4' energy: -30.031
flat angles P-C4'-P energy: -25.339
tors. eta vs tors. theta energy: -50.486
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -612.397227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.397227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.552353 (E_RNA)
where:
Base-Base interactions energy: -448.525
where: short stacking energy: -172.423
Base-Backbone interact. energy: -0.000
local terms energy: -164.027147
where:
bonds (distance) C4'-P energy: -18.623
bonds (distance) P-C4' energy: -33.283
flat angles C4'-P-C4' energy: -32.734
flat angles P-C4'-P energy: -27.878
tors. eta vs tors. theta energy: -51.510
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -602.953947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.953947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.201690 (E_RNA)
where:
Base-Base interactions energy: -442.498
where: short stacking energy: -167.229
Base-Backbone interact. energy: -0.001
local terms energy: -160.702685
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -25.678
flat angles C4'-P-C4' energy: -34.642
flat angles P-C4'-P energy: -24.769
tors. eta vs tors. theta energy: -49.971
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -588.590394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.590394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.766528 (E_RNA)
where:
Base-Base interactions energy: -433.332
where: short stacking energy: -166.858
Base-Backbone interact. energy: -0.004
local terms energy: -155.431025
where:
bonds (distance) C4'-P energy: -27.933
bonds (distance) P-C4' energy: -26.813
flat angles C4'-P-C4' energy: -29.065
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -46.965
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -590.822808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.822808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.671285 (E_RNA)
where:
Base-Base interactions energy: -428.353
where: short stacking energy: -164.164
Base-Backbone interact. energy: -0.000
local terms energy: -165.045263
where:
bonds (distance) C4'-P energy: -23.306
bonds (distance) P-C4' energy: -31.325
flat angles C4'-P-C4' energy: -33.722
flat angles P-C4'-P energy: -25.634
tors. eta vs tors. theta energy: -51.058
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -570.701728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.701728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.976490 (E_RNA)
where:
Base-Base interactions energy: -419.284
where: short stacking energy: -153.201
Base-Backbone interact. energy: -0.001
local terms energy: -151.841393
where:
bonds (distance) C4'-P energy: -19.289
bonds (distance) P-C4' energy: -31.886
flat angles C4'-P-C4' energy: -34.701
flat angles P-C4'-P energy: -17.090
tors. eta vs tors. theta energy: -48.875
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -584.318162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.318162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.104978 (E_RNA)
where:
Base-Base interactions energy: -428.557
where: short stacking energy: -165.031
Base-Backbone interact. energy: -0.156
local terms energy: -156.391398
where:
bonds (distance) C4'-P energy: -30.793
bonds (distance) P-C4' energy: -23.327
flat angles C4'-P-C4' energy: -30.108
flat angles P-C4'-P energy: -20.781
tors. eta vs tors. theta energy: -51.382
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: 8, replica: 4
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -504.600513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.600513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.350318 (E_RNA)
where:
Base-Base interactions energy: -386.852
where: short stacking energy: -142.078
Base-Backbone interact. energy: 1.194
local terms energy: -119.692792
where:
bonds (distance) C4'-P energy: -19.160
bonds (distance) P-C4' energy: -26.808
flat angles C4'-P-C4' energy: -19.025
flat angles P-C4'-P energy: -18.267
tors. eta vs tors. theta energy: -36.432
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -559.892534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.892534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.158116 (E_RNA)
where:
Base-Base interactions energy: -430.989
where: short stacking energy: -162.632
Base-Backbone interact. energy: -0.124
local terms energy: -129.045294
where:
bonds (distance) C4'-P energy: -14.925
bonds (distance) P-C4' energy: -13.960
flat angles C4'-P-C4' energy: -28.777
flat angles P-C4'-P energy: -24.518
tors. eta vs tors. theta energy: -46.865
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -467.223918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.223918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.954998 (E_RNA)
where:
Base-Base interactions energy: -352.306
where: short stacking energy: -138.529
Base-Backbone interact. energy: 0.295
local terms energy: -118.943248
where:
bonds (distance) C4'-P energy: -18.733
bonds (distance) P-C4' energy: -26.745
flat angles C4'-P-C4' energy: -22.017
flat angles P-C4'-P energy: -15.531
tors. eta vs tors. theta energy: -35.918
Dist. restrs. and SS energy: 3.731 (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: 6
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -611.917199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.917199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.063024 (E_RNA)
where:
Base-Base interactions energy: -446.903
where: short stacking energy: -167.262
Base-Backbone interact. energy: -0.003
local terms energy: -165.947568
where:
bonds (distance) C4'-P energy: -32.262
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -31.636
flat angles P-C4'-P energy: -24.721
tors. eta vs tors. theta energy: -49.801
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -606.874483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.874483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.510364 (E_RNA)
where:
Base-Base interactions energy: -440.250
where: short stacking energy: -170.473
Base-Backbone interact. energy: -0.001
local terms energy: -167.259753
where:
bonds (distance) C4'-P energy: -29.422
bonds (distance) P-C4' energy: -27.162
flat angles C4'-P-C4' energy: -34.941
flat angles P-C4'-P energy: -26.425
tors. eta vs tors. theta energy: -49.310
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -600.201808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.201808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.485763 (E_RNA)
where:
Base-Base interactions energy: -433.971
where: short stacking energy: -160.968
Base-Backbone interact. energy: -0.122
local terms energy: -166.392777
where:
bonds (distance) C4'-P energy: -28.003
bonds (distance) P-C4' energy: -28.214
flat angles C4'-P-C4' energy: -34.375
flat angles P-C4'-P energy: -26.497
tors. eta vs tors. theta energy: -49.304
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -594.147103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.147103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.285058 (E_RNA)
where:
Base-Base interactions energy: -435.851
where: short stacking energy: -167.294
Base-Backbone interact. energy: -0.002
local terms energy: -158.764139
where:
bonds (distance) C4'-P energy: -29.358
bonds (distance) P-C4' energy: -23.653
flat angles C4'-P-C4' energy: -31.031
flat angles P-C4'-P energy: -23.221
tors. eta vs tors. theta energy: -51.502
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -582.919926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.919926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.137234 (E_RNA)
where:
Base-Base interactions energy: -426.481
where: short stacking energy: -161.602
Base-Backbone interact. energy: -0.122
local terms energy: -156.534548
where:
bonds (distance) C4'-P energy: -27.327
bonds (distance) P-C4' energy: -26.811
flat angles C4'-P-C4' energy: -31.991
flat angles P-C4'-P energy: -24.269
tors. eta vs tors. theta energy: -46.136
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -590.509822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.509822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.784713 (E_RNA)
where:
Base-Base interactions energy: -435.746
where: short stacking energy: -164.155
Base-Backbone interact. energy: -0.000
local terms energy: -155.038717
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -27.408
flat angles C4'-P-C4' energy: -31.794
flat angles P-C4'-P energy: -23.561
tors. eta vs tors. theta energy: -48.532
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: 7, replica: 10
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -557.258526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.258526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.945100 (E_RNA)
where:
Base-Base interactions energy: -419.754
where: short stacking energy: -161.884
Base-Backbone interact. energy: -0.046
local terms energy: -138.144819
where:
bonds (distance) C4'-P energy: -15.707
bonds (distance) P-C4' energy: -23.181
flat angles C4'-P-C4' energy: -28.428
flat angles P-C4'-P energy: -22.799
tors. eta vs tors. theta energy: -48.029
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -563.599618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.599618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.483260 (E_RNA)
where:
Base-Base interactions energy: -427.637
where: short stacking energy: -163.479
Base-Backbone interact. energy: -0.001
local terms energy: -136.845280
where:
bonds (distance) C4'-P energy: -17.767
bonds (distance) P-C4' energy: -24.513
flat angles C4'-P-C4' energy: -25.031
flat angles P-C4'-P energy: -21.051
tors. eta vs tors. theta energy: -48.482
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: 4
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -505.018512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.018512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.541469 (E_RNA)
where:
Base-Base interactions energy: -375.121
where: short stacking energy: -134.812
Base-Backbone interact. energy: -1.474
local terms energy: -128.946414
where:
bonds (distance) C4'-P energy: -24.305
bonds (distance) P-C4' energy: -22.983
flat angles C4'-P-C4' energy: -21.372
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -37.346
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: 10, replica: 7
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -440.816157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.816157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.378783 (E_RNA)
where:
Base-Base interactions energy: -316.606
where: short stacking energy: -117.524
Base-Backbone interact. energy: -0.122
local terms energy: -130.651283
where:
bonds (distance) C4'-P energy: -26.521
bonds (distance) P-C4' energy: -26.379
flat angles C4'-P-C4' energy: -26.242
flat angles P-C4'-P energy: -19.271
tors. eta vs tors. theta energy: -32.237
Dist. restrs. and SS energy: 6.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -607.925587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.925587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.995711 (E_RNA)
where:
Base-Base interactions energy: -446.626
where: short stacking energy: -174.091
Base-Backbone interact. energy: -0.001
local terms energy: -161.369643
where:
bonds (distance) C4'-P energy: -27.199
bonds (distance) P-C4' energy: -26.515
flat angles C4'-P-C4' energy: -32.853
flat angles P-C4'-P energy: -26.058
tors. eta vs tors. theta energy: -48.745
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -601.431135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.431135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.526520 (E_RNA)
where:
Base-Base interactions energy: -451.189
where: short stacking energy: -172.646
Base-Backbone interact. energy: -0.002
local terms energy: -150.335531
where:
bonds (distance) C4'-P energy: -29.149
bonds (distance) P-C4' energy: -19.095
flat angles C4'-P-C4' energy: -28.458
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -50.638
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -600.497119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.497119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.691177 (E_RNA)
where:
Base-Base interactions energy: -432.140
where: short stacking energy: -164.944
Base-Backbone interact. energy: -0.002
local terms energy: -169.340789
where:
bonds (distance) C4'-P energy: -29.087
bonds (distance) P-C4' energy: -32.467
flat angles C4'-P-C4' energy: -34.578
flat angles P-C4'-P energy: -24.210
tors. eta vs tors. theta energy: -48.999
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -590.987832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.987832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.034627 (E_RNA)
where:
Base-Base interactions energy: -430.159
where: short stacking energy: -162.441
Base-Backbone interact. energy: -0.158
local terms energy: -160.717188
where:
bonds (distance) C4'-P energy: -26.601
bonds (distance) P-C4' energy: -28.968
flat angles C4'-P-C4' energy: -30.412
flat angles P-C4'-P energy: -27.433
tors. eta vs tors. theta energy: -47.302
Dist. restrs. and SS energy: 0.047 (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: 1
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -582.533770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.533770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.731142 (E_RNA)
where:
Base-Base interactions energy: -433.089
where: short stacking energy: -164.714
Base-Backbone interact. energy: -0.001
local terms energy: -149.641334
where:
bonds (distance) C4'-P energy: -23.497
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -28.284
flat angles P-C4'-P energy: -21.886
tors. eta vs tors. theta energy: -48.556
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -583.844453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.844453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.991271 (E_RNA)
where:
Base-Base interactions energy: -424.356
where: short stacking energy: -157.810
Base-Backbone interact. energy: -0.003
local terms energy: -159.632080
where:
bonds (distance) C4'-P energy: -29.230
bonds (distance) P-C4' energy: -31.425
flat angles C4'-P-C4' energy: -27.695
flat angles P-C4'-P energy: -24.621
tors. eta vs tors. theta energy: -46.662
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -570.979822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.979822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.422701 (E_RNA)
where:
Base-Base interactions energy: -423.291
where: short stacking energy: -160.865
Base-Backbone interact. energy: -0.017
local terms energy: -148.115120
where:
bonds (distance) C4'-P energy: -20.793
bonds (distance) P-C4' energy: -29.721
flat angles C4'-P-C4' energy: -30.133
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -46.716
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -556.218358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.218358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.342552 (E_RNA)
where:
Base-Base interactions energy: -424.718
where: short stacking energy: -161.023
Base-Backbone interact. energy: -0.014
local terms energy: -131.610729
where:
bonds (distance) C4'-P energy: -18.193
bonds (distance) P-C4' energy: -13.728
flat angles C4'-P-C4' energy: -29.396
flat angles P-C4'-P energy: -25.015
tors. eta vs tors. theta energy: -45.279
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -503.603038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.603038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.178408 (E_RNA)
where:
Base-Base interactions energy: -381.537
where: short stacking energy: -138.812
Base-Backbone interact. energy: 0.157
local terms energy: -123.797552
where:
bonds (distance) C4'-P energy: -18.687
bonds (distance) P-C4' energy: -23.717
flat angles C4'-P-C4' energy: -27.924
flat angles P-C4'-P energy: -17.215
tors. eta vs tors. theta energy: -36.255
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -479.865617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.865617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.236519 (E_RNA)
where:
Base-Base interactions energy: -346.732
where: short stacking energy: -125.901
Base-Backbone interact. energy: 0.548
local terms energy: -137.052544
where:
bonds (distance) C4'-P energy: -29.518
bonds (distance) P-C4' energy: -24.702
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -33.508
Dist. restrs. and SS energy: 3.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -613.685985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.685985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.783778 (E_RNA)
where:
Base-Base interactions energy: -446.563
where: short stacking energy: -167.227
Base-Backbone interact. energy: 0.293
local terms energy: -167.513793
where:
bonds (distance) C4'-P energy: -27.524
bonds (distance) P-C4' energy: -30.253
flat angles C4'-P-C4' energy: -33.767
flat angles P-C4'-P energy: -25.476
tors. eta vs tors. theta energy: -50.494
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -602.369133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.369133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.746974 (E_RNA)
where:
Base-Base interactions energy: -445.360
where: short stacking energy: -174.640
Base-Backbone interact. energy: -0.248
local terms energy: -157.138704
where:
bonds (distance) C4'-P energy: -20.097
bonds (distance) P-C4' energy: -29.219
flat angles C4'-P-C4' energy: -33.482
flat angles P-C4'-P energy: -21.892
tors. eta vs tors. theta energy: -52.449
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -595.751918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.751918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.976183 (E_RNA)
where:
Base-Base interactions energy: -434.783
where: short stacking energy: -165.657
Base-Backbone interact. energy: -0.004
local terms energy: -161.189266
where:
bonds (distance) C4'-P energy: -21.814
bonds (distance) P-C4' energy: -33.775
flat angles C4'-P-C4' energy: -29.534
flat angles P-C4'-P energy: -25.682
tors. eta vs tors. theta energy: -50.384
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -589.628696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.628696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.758336 (E_RNA)
where:
Base-Base interactions energy: -435.028
where: short stacking energy: -165.799
Base-Backbone interact. energy: 0.296
local terms energy: -155.026268
where:
bonds (distance) C4'-P energy: -24.153
bonds (distance) P-C4' energy: -26.822
flat angles C4'-P-C4' energy: -30.875
flat angles P-C4'-P energy: -23.848
tors. eta vs tors. theta energy: -49.329
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -593.495847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.495847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.833819 (E_RNA)
where:
Base-Base interactions energy: -435.643
where: short stacking energy: -163.699
Base-Backbone interact. energy: -0.001
local terms energy: -158.189984
where:
bonds (distance) C4'-P energy: -25.879
bonds (distance) P-C4' energy: -26.228
flat angles C4'-P-C4' energy: -33.507
flat angles P-C4'-P energy: -25.627
tors. eta vs tors. theta energy: -46.948
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: 6, replica: 10
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -579.115018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.115018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.284494 (E_RNA)
where:
Base-Base interactions energy: -426.950
where: short stacking energy: -163.987
Base-Backbone interact. energy: -0.038
local terms energy: -152.296580
where:
bonds (distance) C4'-P energy: -23.787
bonds (distance) P-C4' energy: -27.462
flat angles C4'-P-C4' energy: -27.917
flat angles P-C4'-P energy: -23.550
tors. eta vs tors. theta energy: -49.581
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -566.182773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.182773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.577201 (E_RNA)
where:
Base-Base interactions energy: -420.367
where: short stacking energy: -160.299
Base-Backbone interact. energy: -0.002
local terms energy: -146.208715
where:
bonds (distance) C4'-P energy: -20.439
bonds (distance) P-C4' energy: -22.138
flat angles C4'-P-C4' energy: -28.694
flat angles P-C4'-P energy: -25.153
tors. eta vs tors. theta energy: -49.785
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -568.123778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.123778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.757298 (E_RNA)
where:
Base-Base interactions energy: -425.812
where: short stacking energy: -162.206
Base-Backbone interact. energy: -0.002
local terms energy: -142.943752
where:
bonds (distance) C4'-P energy: -24.275
bonds (distance) P-C4' energy: -17.883
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -23.207
tors. eta vs tors. theta energy: -47.250
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: 9, replica: 4
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -507.613700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.613700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.640440 (E_RNA)
where:
Base-Base interactions energy: -370.637
where: short stacking energy: -137.102
Base-Backbone interact. energy: 0.496
local terms energy: -138.499176
where:
bonds (distance) C4'-P energy: -27.012
bonds (distance) P-C4' energy: -22.720
flat angles C4'-P-C4' energy: -27.472
flat angles P-C4'-P energy: -22.382
tors. eta vs tors. theta energy: -38.912
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: 10, replica: 7
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -483.659299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.659299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.139118 (E_RNA)
where:
Base-Base interactions energy: -364.142
where: short stacking energy: -135.431
Base-Backbone interact. energy: 0.687
local terms energy: -122.684580
where:
bonds (distance) C4'-P energy: -25.829
bonds (distance) P-C4' energy: -21.699
flat angles C4'-P-C4' energy: -27.766
flat angles P-C4'-P energy: -8.915
tors. eta vs tors. theta energy: -38.475
Dist. restrs. and SS energy: 2.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -610.277893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.277893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.534922 (E_RNA)
where:
Base-Base interactions energy: -446.935
where: short stacking energy: -170.509
Base-Backbone interact. energy: -0.005
local terms energy: -163.594765
where:
bonds (distance) C4'-P energy: -20.472
bonds (distance) P-C4' energy: -32.068
flat angles C4'-P-C4' energy: -31.856
flat angles P-C4'-P energy: -27.250
tors. eta vs tors. theta energy: -51.948
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -602.147455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.147455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.440203 (E_RNA)
where:
Base-Base interactions energy: -441.441
where: short stacking energy: -169.762
Base-Backbone interact. energy: -0.015
local terms energy: -160.984294
where:
bonds (distance) C4'-P energy: -28.508
bonds (distance) P-C4' energy: -28.141
flat angles C4'-P-C4' energy: -31.752
flat angles P-C4'-P energy: -22.762
tors. eta vs tors. theta energy: -49.821
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -594.164252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.164252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.471890 (E_RNA)
where:
Base-Base interactions energy: -428.496
where: short stacking energy: -164.350
Base-Backbone interact. energy: -0.014
local terms energy: -165.961929
where:
bonds (distance) C4'-P energy: -32.167
bonds (distance) P-C4' energy: -30.984
flat angles C4'-P-C4' energy: -30.497
flat angles P-C4'-P energy: -20.887
tors. eta vs tors. theta energy: -51.427
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: 8
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -585.797747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.797747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.977363 (E_RNA)
where:
Base-Base interactions energy: -435.463
where: short stacking energy: -162.915
Base-Backbone interact. energy: -0.001
local terms energy: -150.513359
where:
bonds (distance) C4'-P energy: -24.302
bonds (distance) P-C4' energy: -25.727
flat angles C4'-P-C4' energy: -31.233
flat angles P-C4'-P energy: -18.401
tors. eta vs tors. theta energy: -50.851
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -569.617386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.617386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.820170 (E_RNA)
where:
Base-Base interactions energy: -427.541
where: short stacking energy: -165.448
Base-Backbone interact. energy: 1.460
local terms energy: -143.739169
where:
bonds (distance) C4'-P energy: -16.943
bonds (distance) P-C4' energy: -25.582
flat angles C4'-P-C4' energy: -30.261
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -48.283
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -566.980858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.980858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.192393 (E_RNA)
where:
Base-Base interactions energy: -418.882
where: short stacking energy: -156.501
Base-Backbone interact. energy: -0.002
local terms energy: -148.307607
where:
bonds (distance) C4'-P energy: -23.982
bonds (distance) P-C4' energy: -22.981
flat angles C4'-P-C4' energy: -29.910
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -47.606
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -559.630548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.630548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.228821 (E_RNA)
where:
Base-Base interactions energy: -407.782
where: short stacking energy: -151.009
Base-Backbone interact. energy: -0.000
local terms energy: -152.446310
where:
bonds (distance) C4'-P energy: -26.625
bonds (distance) P-C4' energy: -26.053
flat angles C4'-P-C4' energy: -27.859
flat angles P-C4'-P energy: -22.827
tors. eta vs tors. theta energy: -49.081
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: 8, replica: 5
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -568.877277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.877277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.039986 (E_RNA)
where:
Base-Base interactions energy: -415.278
where: short stacking energy: -156.678
Base-Backbone interact. energy: -0.001
local terms energy: -153.760686
where:
bonds (distance) C4'-P energy: -27.981
bonds (distance) P-C4' energy: -30.822
flat angles C4'-P-C4' energy: -29.376
flat angles P-C4'-P energy: -17.385
tors. eta vs tors. theta energy: -48.197
Dist. restrs. and SS energy: 0.163 (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: 4
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -501.745695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.745695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.871992 (E_RNA)
where:
Base-Base interactions energy: -372.409
where: short stacking energy: -135.972
Base-Backbone interact. energy: 0.013
local terms energy: -134.476708
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -25.667
flat angles C4'-P-C4' energy: -24.635
flat angles P-C4'-P energy: -21.747
tors. eta vs tors. theta energy: -37.578
Dist. restrs. and SS energy: 5.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -490.196462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.196462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.687843 (E_RNA)
where:
Base-Base interactions energy: -369.331
where: short stacking energy: -130.411
Base-Backbone interact. energy: 1.691
local terms energy: -124.047773
where:
bonds (distance) C4'-P energy: -27.134
bonds (distance) P-C4' energy: -23.439
flat angles C4'-P-C4' energy: -24.575
flat angles P-C4'-P energy: -11.301
tors. eta vs tors. theta energy: -37.599
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: 9
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -609.053431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.053431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.249564 (E_RNA)
where:
Base-Base interactions energy: -445.820
where: short stacking energy: -168.213
Base-Backbone interact. energy: -0.001
local terms energy: -163.659045
where:
bonds (distance) C4'-P energy: -25.698
bonds (distance) P-C4' energy: -33.957
flat angles C4'-P-C4' energy: -31.367
flat angles P-C4'-P energy: -21.618
tors. eta vs tors. theta energy: -51.019
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -602.677793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.677793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.950878 (E_RNA)
where:
Base-Base interactions energy: -438.078
where: short stacking energy: -163.611
Base-Backbone interact. energy: -0.074
local terms energy: -164.798997
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -29.959
flat angles C4'-P-C4' energy: -35.477
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -49.636
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -589.106466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.106466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.238411 (E_RNA)
where:
Base-Base interactions energy: -430.117
where: short stacking energy: -165.027
Base-Backbone interact. energy: -0.184
local terms energy: -159.535270
where:
bonds (distance) C4'-P energy: -30.799
bonds (distance) P-C4' energy: -26.469
flat angles C4'-P-C4' energy: -33.647
flat angles P-C4'-P energy: -19.065
tors. eta vs tors. theta energy: -49.555
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -586.913502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.913502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.310788 (E_RNA)
where:
Base-Base interactions energy: -432.416
where: short stacking energy: -161.849
Base-Backbone interact. energy: -0.007
local terms energy: -154.887615
where:
bonds (distance) C4'-P energy: -19.383
bonds (distance) P-C4' energy: -30.575
flat angles C4'-P-C4' energy: -32.180
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -49.439
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -588.430686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.430686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.487125 (E_RNA)
where:
Base-Base interactions energy: -439.885
where: short stacking energy: -163.970
Base-Backbone interact. energy: -0.205
local terms energy: -148.397645
where:
bonds (distance) C4'-P energy: -21.189
bonds (distance) P-C4' energy: -29.526
flat angles C4'-P-C4' energy: -27.035
flat angles P-C4'-P energy: -25.913
tors. eta vs tors. theta energy: -44.736
Dist. restrs. and SS energy: 0.056 (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: 2
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -574.621559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.621559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.958501 (E_RNA)
where:
Base-Base interactions energy: -431.101
where: short stacking energy: -162.421
Base-Backbone interact. energy: -0.002
local terms energy: -143.855159
where:
bonds (distance) C4'-P energy: -27.426
bonds (distance) P-C4' energy: -31.840
flat angles C4'-P-C4' energy: -23.295
flat angles P-C4'-P energy: -14.427
tors. eta vs tors. theta energy: -46.867
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -568.043906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.043906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.366293 (E_RNA)
where:
Base-Base interactions energy: -417.300
where: short stacking energy: -154.368
Base-Backbone interact. energy: -0.002
local terms energy: -151.064051
where:
bonds (distance) C4'-P energy: -25.090
bonds (distance) P-C4' energy: -22.596
flat angles C4'-P-C4' energy: -31.667
flat angles P-C4'-P energy: -21.945
tors. eta vs tors. theta energy: -49.767
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -563.540377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.540377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.951267 (E_RNA)
where:
Base-Base interactions energy: -418.577
where: short stacking energy: -160.123
Base-Backbone interact. energy: -0.066
local terms energy: -145.308270
where:
bonds (distance) C4'-P energy: -20.058
bonds (distance) P-C4' energy: -23.381
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -22.065
tors. eta vs tors. theta energy: -50.043
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: 9, replica: 4
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -502.156559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.156559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.543195 (E_RNA)
where:
Base-Base interactions energy: -389.675
where: short stacking energy: -139.781
Base-Backbone interact. energy: 1.457
local terms energy: -114.325231
where:
bonds (distance) C4'-P energy: -11.198
bonds (distance) P-C4' energy: -20.875
flat angles C4'-P-C4' energy: -25.642
flat angles P-C4'-P energy: -18.868
tors. eta vs tors. theta energy: -37.742
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: 10, replica: 7
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -469.178091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.178091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.840465 (E_RNA)
where:
Base-Base interactions energy: -349.190
where: short stacking energy: -135.505
Base-Backbone interact. energy: -0.882
local terms energy: -125.767834
where:
bonds (distance) C4'-P energy: -26.064
bonds (distance) P-C4' energy: -24.265
flat angles C4'-P-C4' energy: -21.586
flat angles P-C4'-P energy: -15.686
tors. eta vs tors. theta energy: -38.168
Dist. restrs. and SS energy: 6.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -607.681612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.681612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.777167 (E_RNA)
where:
Base-Base interactions energy: -446.882
where: short stacking energy: -170.105
Base-Backbone interact. energy: -0.166
local terms energy: -160.729338
where:
bonds (distance) C4'-P energy: -26.060
bonds (distance) P-C4' energy: -25.723
flat angles C4'-P-C4' energy: -35.035
flat angles P-C4'-P energy: -22.648
tors. eta vs tors. theta energy: -51.264
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -603.121243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.121243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.164557 (E_RNA)
where:
Base-Base interactions energy: -436.408
where: short stacking energy: -163.196
Base-Backbone interact. energy: -0.001
local terms energy: -167.085973
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -36.164
flat angles C4'-P-C4' energy: -28.995
flat angles P-C4'-P energy: -25.493
tors. eta vs tors. theta energy: -50.588
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -591.829695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.829695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.214818 (E_RNA)
where:
Base-Base interactions energy: -428.897
where: short stacking energy: -162.077
Base-Backbone interact. energy: -0.045
local terms energy: -163.272934
where:
bonds (distance) C4'-P energy: -23.803
bonds (distance) P-C4' energy: -31.622
flat angles C4'-P-C4' energy: -33.988
flat angles P-C4'-P energy: -23.020
tors. eta vs tors. theta energy: -50.841
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: 4, replica: 3
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -600.667316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.667316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.158750 (E_RNA)
where:
Base-Base interactions energy: -441.162
where: short stacking energy: -173.385
Base-Backbone interact. energy: 0.270
local terms energy: -160.266646
where:
bonds (distance) C4'-P energy: -24.830
bonds (distance) P-C4' energy: -30.692
flat angles C4'-P-C4' energy: -31.256
flat angles P-C4'-P energy: -23.965
tors. eta vs tors. theta energy: -49.524
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: 8
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -580.480938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.480938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.865051 (E_RNA)
where:
Base-Base interactions energy: -432.311
where: short stacking energy: -163.753
Base-Backbone interact. energy: -0.001
local terms energy: -148.552822
where:
bonds (distance) C4'-P energy: -26.670
bonds (distance) P-C4' energy: -22.325
flat angles C4'-P-C4' energy: -29.490
flat angles P-C4'-P energy: -22.079
tors. eta vs tors. theta energy: -47.989
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -568.118240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.118240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.565148 (E_RNA)
where:
Base-Base interactions energy: -420.761
where: short stacking energy: -157.716
Base-Backbone interact. energy: -0.345
local terms energy: -147.458763
where:
bonds (distance) C4'-P energy: -20.483
bonds (distance) P-C4' energy: -23.770
flat angles C4'-P-C4' energy: -33.018
flat angles P-C4'-P energy: -20.043
tors. eta vs tors. theta energy: -50.146
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: 7, replica: 5
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -566.876947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.876947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.364314 (E_RNA)
where:
Base-Base interactions energy: -412.649
where: short stacking energy: -158.850
Base-Backbone interact. energy: -0.009
local terms energy: -154.706638
where:
bonds (distance) C4'-P energy: -26.099
bonds (distance) P-C4' energy: -27.356
flat angles C4'-P-C4' energy: -31.775
flat angles P-C4'-P energy: -19.850
tors. eta vs tors. theta energy: -49.626
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: 8, replica: 1
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -561.091356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.091356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.561986 (E_RNA)
where:
Base-Base interactions energy: -411.661
where: short stacking energy: -156.113
Base-Backbone interact. energy: -0.001
local terms energy: -149.899468
where:
bonds (distance) C4'-P energy: -26.321
bonds (distance) P-C4' energy: -21.674
flat angles C4'-P-C4' energy: -33.157
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -47.135
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -503.635295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.635295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.264856 (E_RNA)
where:
Base-Base interactions energy: -369.045
where: short stacking energy: -131.097
Base-Backbone interact. energy: 3.008
local terms energy: -139.227896
where:
bonds (distance) C4'-P energy: -28.282
bonds (distance) P-C4' energy: -27.320
flat angles C4'-P-C4' energy: -28.010
flat angles P-C4'-P energy: -19.618
tors. eta vs tors. theta energy: -35.998
Dist. restrs. and SS energy: 1.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -483.756269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.756269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.510089 (E_RNA)
where:
Base-Base interactions energy: -371.741
where: short stacking energy: -144.546
Base-Backbone interact. energy: 0.333
local terms energy: -118.102398
where:
bonds (distance) C4'-P energy: -21.257
bonds (distance) P-C4' energy: -23.943
flat angles C4'-P-C4' energy: -22.669
flat angles P-C4'-P energy: -16.973
tors. eta vs tors. theta energy: -33.260
Dist. restrs. and SS energy: 5.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -616.029683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.029683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.201573 (E_RNA)
where:
Base-Base interactions energy: -451.950
where: short stacking energy: -173.988
Base-Backbone interact. energy: -0.000
local terms energy: -164.260447
where:
bonds (distance) C4'-P energy: -30.915
bonds (distance) P-C4' energy: -27.840
flat angles C4'-P-C4' energy: -32.329
flat angles P-C4'-P energy: -25.270
tors. eta vs tors. theta energy: -47.907
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -603.198451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.198451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.696944 (E_RNA)
where:
Base-Base interactions energy: -439.406
where: short stacking energy: -169.510
Base-Backbone interact. energy: -0.048
local terms energy: -164.243661
where:
bonds (distance) C4'-P energy: -28.230
bonds (distance) P-C4' energy: -32.100
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -24.468
tors. eta vs tors. theta energy: -49.314
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -598.005311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.005311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.198200 (E_RNA)
where:
Base-Base interactions energy: -437.464
where: short stacking energy: -161.286
Base-Backbone interact. energy: 0.040
local terms energy: -160.774537
where:
bonds (distance) C4'-P energy: -28.446
bonds (distance) P-C4' energy: -30.356
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -23.394
tors. eta vs tors. theta energy: -47.361
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -594.592041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.592041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.990793 (E_RNA)
where:
Base-Base interactions energy: -434.159
where: short stacking energy: -165.095
Base-Backbone interact. energy: -0.041
local terms energy: -160.790442
where:
bonds (distance) C4'-P energy: -26.505
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -31.130
flat angles P-C4'-P energy: -21.430
tors. eta vs tors. theta energy: -52.370
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -582.855352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.855352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.029098 (E_RNA)
where:
Base-Base interactions energy: -424.223
where: short stacking energy: -166.028
Base-Backbone interact. energy: -0.314
local terms energy: -158.492429
where:
bonds (distance) C4'-P energy: -32.262
bonds (distance) P-C4' energy: -22.543
flat angles C4'-P-C4' energy: -30.055
flat angles P-C4'-P energy: -22.707
tors. eta vs tors. theta energy: -50.925
Dist. restrs. and SS energy: 0.174 (S_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: 361
Temperature: 1.150000
Total energy: -569.740215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.740215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.431837 (E_RNA)
where:
Base-Base interactions energy: -423.593
where: short stacking energy: -163.147
Base-Backbone interact. energy: -0.015
local terms energy: -146.823921
where:
bonds (distance) C4'-P energy: -16.417
bonds (distance) P-C4' energy: -30.459
flat angles C4'-P-C4' energy: -28.863
flat angles P-C4'-P energy: -21.968
tors. eta vs tors. theta energy: -49.117
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -557.419460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.419460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.773123 (E_RNA)
where:
Base-Base interactions energy: -417.233
where: short stacking energy: -158.890
Base-Backbone interact. energy: -0.002
local terms energy: -140.537924
where:
bonds (distance) C4'-P energy: -21.924
bonds (distance) P-C4' energy: -24.766
flat angles C4'-P-C4' energy: -24.356
flat angles P-C4'-P energy: -21.701
tors. eta vs tors. theta energy: -47.791
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: 8, replica: 1
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -565.312857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.312857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.151321 (E_RNA)
where:
Base-Base interactions energy: -418.554
where: short stacking energy: -157.362
Base-Backbone interact. energy: -0.240
local terms energy: -147.357705
where:
bonds (distance) C4'-P energy: -23.377
bonds (distance) P-C4' energy: -21.218
flat angles C4'-P-C4' energy: -31.259
flat angles P-C4'-P energy: -22.987
tors. eta vs tors. theta energy: -48.516
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: 9, replica: 4
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -499.322856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.322856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.899745 (E_RNA)
where:
Base-Base interactions energy: -371.142
where: short stacking energy: -136.378
Base-Backbone interact. energy: 0.638
local terms energy: -130.396471
where:
bonds (distance) C4'-P energy: -26.782
bonds (distance) P-C4' energy: -23.502
flat angles C4'-P-C4' energy: -27.079
flat angles P-C4'-P energy: -16.916
tors. eta vs tors. theta energy: -36.117
Dist. restrs. and SS energy: 1.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -464.375482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.375482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.596804 (E_RNA)
where:
Base-Base interactions energy: -359.802
where: short stacking energy: -135.923
Base-Backbone interact. energy: 0.024
local terms energy: -112.819451
where:
bonds (distance) C4'-P energy: -16.483
bonds (distance) P-C4' energy: -22.553
flat angles C4'-P-C4' energy: -21.374
flat angles P-C4'-P energy: -21.139
tors. eta vs tors. theta energy: -31.271
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: 6
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -611.101413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.101413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.265285 (E_RNA)
where:
Base-Base interactions energy: -444.453
where: short stacking energy: -173.981
Base-Backbone interact. energy: -0.003
local terms energy: -166.808519
where:
bonds (distance) C4'-P energy: -27.076
bonds (distance) P-C4' energy: -29.718
flat angles C4'-P-C4' energy: -32.038
flat angles P-C4'-P energy: -25.631
tors. eta vs tors. theta energy: -52.345
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -599.847642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.847642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.037697 (E_RNA)
where:
Base-Base interactions energy: -437.075
where: short stacking energy: -162.148
Base-Backbone interact. energy: -0.005
local terms energy: -162.957938
where:
bonds (distance) C4'-P energy: -27.407
bonds (distance) P-C4' energy: -32.172
flat angles C4'-P-C4' energy: -31.090
flat angles P-C4'-P energy: -23.876
tors. eta vs tors. theta energy: -48.413
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -599.640690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.640690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.841988 (E_RNA)
where:
Base-Base interactions energy: -443.689
where: short stacking energy: -169.084
Base-Backbone interact. energy: -0.163
local terms energy: -155.990684
where:
bonds (distance) C4'-P energy: -27.480
bonds (distance) P-C4' energy: -24.119
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -20.949
tors. eta vs tors. theta energy: -51.064
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -587.309791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.309791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.723412 (E_RNA)
where:
Base-Base interactions energy: -432.802
where: short stacking energy: -168.167
Base-Backbone interact. energy: -0.292
local terms energy: -154.629412
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -27.379
flat angles C4'-P-C4' energy: -29.323
flat angles P-C4'-P energy: -21.644
tors. eta vs tors. theta energy: -49.212
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: 5, replica: 5
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -581.287784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.287784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.139132 (E_RNA)
where:
Base-Base interactions energy: -427.376
where: short stacking energy: -161.669
Base-Backbone interact. energy: -0.580
local terms energy: -154.183330
where:
bonds (distance) C4'-P energy: -27.166
bonds (distance) P-C4' energy: -27.673
flat angles C4'-P-C4' energy: -30.738
flat angles P-C4'-P energy: -18.940
tors. eta vs tors. theta energy: -49.666
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: 3
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -571.865620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.865620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.043045 (E_RNA)
where:
Base-Base interactions energy: -425.860
where: short stacking energy: -161.608
Base-Backbone interact. energy: 1.283
local terms energy: -147.466402
where:
bonds (distance) C4'-P energy: -24.745
bonds (distance) P-C4' energy: -26.583
flat angles C4'-P-C4' energy: -29.267
flat angles P-C4'-P energy: -17.834
tors. eta vs tors. theta energy: -49.038
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: 7, replica: 1
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -571.985542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.985542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.407318 (E_RNA)
where:
Base-Base interactions energy: -428.928
where: short stacking energy: -168.240
Base-Backbone interact. energy: -0.014
local terms energy: -143.465224
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -17.896
flat angles C4'-P-C4' energy: -27.850
flat angles P-C4'-P energy: -24.958
tors. eta vs tors. theta energy: -47.540
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -541.053811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.053811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.494426 (E_RNA)
where:
Base-Base interactions energy: -391.549
where: short stacking energy: -151.733
Base-Backbone interact. energy: -0.820
local terms energy: -149.125565
where:
bonds (distance) C4'-P energy: -22.339
bonds (distance) P-C4' energy: -30.447
flat angles C4'-P-C4' energy: -26.605
flat angles P-C4'-P energy: -20.800
tors. eta vs tors. theta energy: -48.934
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -492.283006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.283006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.127303 (E_RNA)
where:
Base-Base interactions energy: -384.145
where: short stacking energy: -143.304
Base-Backbone interact. energy: 7.681
local terms energy: -116.663504
where:
bonds (distance) C4'-P energy: -21.301
bonds (distance) P-C4' energy: -17.486
flat angles C4'-P-C4' energy: -24.460
flat angles P-C4'-P energy: -16.572
tors. eta vs tors. theta energy: -36.845
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: 10, replica: 7
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -479.215999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.215999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.525922 (E_RNA)
where:
Base-Base interactions energy: -355.898
where: short stacking energy: -138.500
Base-Backbone interact. energy: -0.299
local terms energy: -130.328528
where:
bonds (distance) C4'-P energy: -23.192
bonds (distance) P-C4' energy: -23.121
flat angles C4'-P-C4' energy: -33.034
flat angles P-C4'-P energy: -13.783
tors. eta vs tors. theta energy: -37.198
Dist. restrs. and SS energy: 7.310 (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: 6
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -606.100619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.100619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.254556 (E_RNA)
where:
Base-Base interactions energy: -447.532
where: short stacking energy: -170.594
Base-Backbone interact. energy: -0.009
local terms energy: -158.713572
where:
bonds (distance) C4'-P energy: -27.369
bonds (distance) P-C4' energy: -26.532
flat angles C4'-P-C4' energy: -33.032
flat angles P-C4'-P energy: -22.027
tors. eta vs tors. theta energy: -49.753
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -602.011764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.011764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.083096 (E_RNA)
where:
Base-Base interactions energy: -438.597
where: short stacking energy: -165.272
Base-Backbone interact. energy: -0.027
local terms energy: -163.459353
where:
bonds (distance) C4'-P energy: -30.461
bonds (distance) P-C4' energy: -30.353
flat angles C4'-P-C4' energy: -32.679
flat angles P-C4'-P energy: -19.875
tors. eta vs tors. theta energy: -50.090
Dist. restrs. and SS energy: 0.071 (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: 363
Temperature: 1.000000
Total energy: -594.010089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.010089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.360359 (E_RNA)
where:
Base-Base interactions energy: -438.090
where: short stacking energy: -168.130
Base-Backbone interact. energy: -0.003
local terms energy: -156.267309
where:
bonds (distance) C4'-P energy: -26.856
bonds (distance) P-C4' energy: -26.659
flat angles C4'-P-C4' energy: -33.348
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -46.443
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: 5
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -588.064369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.064369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.430785 (E_RNA)
where:
Base-Base interactions energy: -427.721
where: short stacking energy: -164.721
Base-Backbone interact. energy: -0.006
local terms energy: -160.703284
where:
bonds (distance) C4'-P energy: -29.761
bonds (distance) P-C4' energy: -24.768
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -50.057
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -586.016801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.016801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.150384 (E_RNA)
where:
Base-Base interactions energy: -436.486
where: short stacking energy: -168.766
Base-Backbone interact. energy: -0.041
local terms energy: -149.622965
where:
bonds (distance) C4'-P energy: -26.745
bonds (distance) P-C4' energy: -19.228
flat angles C4'-P-C4' energy: -32.899
flat angles P-C4'-P energy: -19.959
tors. eta vs tors. theta energy: -50.792
Dist. restrs. and SS energy: 0.134 (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: 1
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -578.906597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.906597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.114921 (E_RNA)
where:
Base-Base interactions energy: -435.662
where: short stacking energy: -161.743
Base-Backbone interact. energy: -0.282
local terms energy: -143.170410
where:
bonds (distance) C4'-P energy: -23.291
bonds (distance) P-C4' energy: -20.816
flat angles C4'-P-C4' energy: -30.015
flat angles P-C4'-P energy: -20.369
tors. eta vs tors. theta energy: -48.680
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -584.710045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.710045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.902983 (E_RNA)
where:
Base-Base interactions energy: -430.036
where: short stacking energy: -163.899
Base-Backbone interact. energy: -0.001
local terms energy: -154.865803
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -32.106
flat angles C4'-P-C4' energy: -27.477
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -49.310
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -544.258604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.258604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.452879 (E_RNA)
where:
Base-Base interactions energy: -409.309
where: short stacking energy: -150.388
Base-Backbone interact. energy: -0.159
local terms energy: -134.984699
where:
bonds (distance) C4'-P energy: -20.528
bonds (distance) P-C4' energy: -22.471
flat angles C4'-P-C4' energy: -25.869
flat angles P-C4'-P energy: -19.996
tors. eta vs tors. theta energy: -46.120
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -514.622175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.622175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.696688 (E_RNA)
where:
Base-Base interactions energy: -383.803
where: short stacking energy: -139.640
Base-Backbone interact. energy: -0.276
local terms energy: -131.617770
where:
bonds (distance) C4'-P energy: -13.185
bonds (distance) P-C4' energy: -30.452
flat angles C4'-P-C4' energy: -30.959
flat angles P-C4'-P energy: -15.569
tors. eta vs tors. theta energy: -41.453
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: 10, replica: 7
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -478.172757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.172757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.937752 (E_RNA)
where:
Base-Base interactions energy: -365.928
where: short stacking energy: -139.217
Base-Backbone interact. energy: 0.623
local terms energy: -116.632426
where:
bonds (distance) C4'-P energy: -20.171
bonds (distance) P-C4' energy: -27.818
flat angles C4'-P-C4' energy: -26.550
flat angles P-C4'-P energy: -7.502
tors. eta vs tors. theta energy: -34.591
Dist. restrs. and SS energy: 3.765 (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: 6
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -608.541044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.541044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.716440 (E_RNA)
where:
Base-Base interactions energy: -443.121
where: short stacking energy: -170.707
Base-Backbone interact. energy: -0.001
local terms energy: -165.735350
where:
bonds (distance) C4'-P energy: -29.364
bonds (distance) P-C4' energy: -30.119
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -28.480
tors. eta vs tors. theta energy: -48.023
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -604.591383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.591383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.710477 (E_RNA)
where:
Base-Base interactions energy: -442.388
where: short stacking energy: -170.511
Base-Backbone interact. energy: -0.281
local terms energy: -162.041322
where:
bonds (distance) C4'-P energy: -21.417
bonds (distance) P-C4' energy: -32.262
flat angles C4'-P-C4' energy: -34.290
flat angles P-C4'-P energy: -25.844
tors. eta vs tors. theta energy: -48.228
Dist. restrs. and SS energy: 0.119 (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: 364
Temperature: 1.000000
Total energy: -593.671462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.671462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.975735 (E_RNA)
where:
Base-Base interactions energy: -439.465
where: short stacking energy: -168.683
Base-Backbone interact. energy: -0.001
local terms energy: -155.303876
where:
bonds (distance) C4'-P energy: -27.058
bonds (distance) P-C4' energy: -27.797
flat angles C4'-P-C4' energy: -31.251
flat angles P-C4'-P energy: -21.239
tors. eta vs tors. theta energy: -47.959
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -587.395549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.395549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.879221 (E_RNA)
where:
Base-Base interactions energy: -433.841
where: short stacking energy: -162.398
Base-Backbone interact. energy: -0.171
local terms energy: -153.867255
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -26.249
flat angles C4'-P-C4' energy: -27.985
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -49.287
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: 5, replica: 9
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -594.131384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.131384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.686711 (E_RNA)
where:
Base-Base interactions energy: -434.303
where: short stacking energy: -171.100
Base-Backbone interact. energy: -0.018
local terms energy: -160.366095
where:
bonds (distance) C4'-P energy: -26.274
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -32.124
flat angles P-C4'-P energy: -20.826
tors. eta vs tors. theta energy: -51.237
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: 1
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -576.490591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.490591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.950137 (E_RNA)
where:
Base-Base interactions energy: -425.819
where: short stacking energy: -160.638
Base-Backbone interact. energy: -0.167
local terms energy: -150.964433
where:
bonds (distance) C4'-P energy: -19.582
bonds (distance) P-C4' energy: -29.120
flat angles C4'-P-C4' energy: -28.905
flat angles P-C4'-P energy: -25.129
tors. eta vs tors. theta energy: -48.228
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: 7, replica: 2
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -558.779629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.779629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.344595 (E_RNA)
where:
Base-Base interactions energy: -413.766
where: short stacking energy: -151.081
Base-Backbone interact. energy: -0.000
local terms energy: -145.577956
where:
bonds (distance) C4'-P energy: -22.929
bonds (distance) P-C4' energy: -24.316
flat angles C4'-P-C4' energy: -28.215
flat angles P-C4'-P energy: -22.206
tors. eta vs tors. theta energy: -47.911
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: 8, replica: 3
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -572.795879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.795879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.077814 (E_RNA)
where:
Base-Base interactions energy: -428.212
where: short stacking energy: -162.678
Base-Backbone interact. energy: -0.001
local terms energy: -144.865360
where:
bonds (distance) C4'-P energy: -25.890
bonds (distance) P-C4' energy: -24.689
flat angles C4'-P-C4' energy: -29.966
flat angles P-C4'-P energy: -16.469
tors. eta vs tors. theta energy: -47.851
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -486.490024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.490024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.894852 (E_RNA)
where:
Base-Base interactions energy: -371.361
where: short stacking energy: -136.878
Base-Backbone interact. energy: 1.100
local terms energy: -120.633295
where:
bonds (distance) C4'-P energy: -23.815
bonds (distance) P-C4' energy: -15.715
flat angles C4'-P-C4' energy: -25.671
flat angles P-C4'-P energy: -17.439
tors. eta vs tors. theta energy: -37.994
Dist. restrs. and SS energy: 4.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -494.417220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.417220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.806617 (E_RNA)
where:
Base-Base interactions energy: -371.193
where: short stacking energy: -139.324
Base-Backbone interact. energy: -0.989
local terms energy: -122.624865
where:
bonds (distance) C4'-P energy: -30.461
bonds (distance) P-C4' energy: -20.075
flat angles C4'-P-C4' energy: -21.602
flat angles P-C4'-P energy: -14.251
tors. eta vs tors. theta energy: -36.235
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: 1, replica: 6
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -606.391169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.391169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.575936 (E_RNA)
where:
Base-Base interactions energy: -437.439
where: short stacking energy: -164.724
Base-Backbone interact. energy: -0.000
local terms energy: -169.136263
where:
bonds (distance) C4'-P energy: -27.797
bonds (distance) P-C4' energy: -32.735
flat angles C4'-P-C4' energy: -31.393
flat angles P-C4'-P energy: -25.802
tors. eta vs tors. theta energy: -51.410
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -609.476556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.476556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.733616 (E_RNA)
where:
Base-Base interactions energy: -445.866
where: short stacking energy: -170.105
Base-Backbone interact. energy: -0.001
local terms energy: -163.865973
where:
bonds (distance) C4'-P energy: -29.307
bonds (distance) P-C4' energy: -32.437
flat angles C4'-P-C4' energy: -30.124
flat angles P-C4'-P energy: -23.911
tors. eta vs tors. theta energy: -48.088
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -610.792446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.792446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.933135 (E_RNA)
where:
Base-Base interactions energy: -444.990
where: short stacking energy: -173.185
Base-Backbone interact. energy: -0.002
local terms energy: -165.941178
where:
bonds (distance) C4'-P energy: -27.044
bonds (distance) P-C4' energy: -24.057
flat angles C4'-P-C4' energy: -33.717
flat angles P-C4'-P energy: -28.668
tors. eta vs tors. theta energy: -52.454
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -598.346038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.346038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.708909 (E_RNA)
where:
Base-Base interactions energy: -435.536
where: short stacking energy: -167.145
Base-Backbone interact. energy: -0.279
local terms energy: -164.081955
where:
bonds (distance) C4'-P energy: -27.560
bonds (distance) P-C4' energy: -28.805
flat angles C4'-P-C4' energy: -32.249
flat angles P-C4'-P energy: -23.534
tors. eta vs tors. theta energy: -51.935
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -578.939430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.939430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.144605 (E_RNA)
where:
Base-Base interactions energy: -428.731
where: short stacking energy: -155.818
Base-Backbone interact. energy: -0.240
local terms energy: -150.173011
where:
bonds (distance) C4'-P energy: -27.577
bonds (distance) P-C4' energy: -26.362
flat angles C4'-P-C4' energy: -26.995
flat angles P-C4'-P energy: -20.815
tors. eta vs tors. theta energy: -48.424
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -563.146326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.146326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.129508 (E_RNA)
where:
Base-Base interactions energy: -414.777
where: short stacking energy: -159.320
Base-Backbone interact. energy: -0.041
local terms energy: -149.310943
where:
bonds (distance) C4'-P energy: -24.859
bonds (distance) P-C4' energy: -25.055
flat angles C4'-P-C4' energy: -27.872
flat angles P-C4'-P energy: -24.396
tors. eta vs tors. theta energy: -47.129
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: 1
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -574.239990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.239990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.392792 (E_RNA)
where:
Base-Base interactions energy: -426.367
where: short stacking energy: -162.687
Base-Backbone interact. energy: -0.002
local terms energy: -148.024031
where:
bonds (distance) C4'-P energy: -13.537
bonds (distance) P-C4' energy: -30.166
flat angles C4'-P-C4' energy: -30.671
flat angles P-C4'-P energy: -25.615
tors. eta vs tors. theta energy: -48.034
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -576.647026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.647026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.010286 (E_RNA)
where:
Base-Base interactions energy: -418.177
where: short stacking energy: -160.205
Base-Backbone interact. energy: -0.035
local terms energy: -158.798773
where:
bonds (distance) C4'-P energy: -28.300
bonds (distance) P-C4' energy: -30.275
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -21.494
tors. eta vs tors. theta energy: -49.285
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: 9, replica: 7
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -499.847583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.847583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.279540 (E_RNA)
where:
Base-Base interactions energy: -372.866
where: short stacking energy: -136.763
Base-Backbone interact. energy: 0.315
local terms energy: -128.728237
where:
bonds (distance) C4'-P energy: -18.363
bonds (distance) P-C4' energy: -26.636
flat angles C4'-P-C4' energy: -26.498
flat angles P-C4'-P energy: -19.657
tors. eta vs tors. theta energy: -37.574
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: 4
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -511.155737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.155737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.079367 (E_RNA)
where:
Base-Base interactions energy: -383.421
where: short stacking energy: -133.619
Base-Backbone interact. energy: 2.472
local terms energy: -131.131304
where:
bonds (distance) C4'-P energy: -21.103
bonds (distance) P-C4' energy: -28.527
flat angles C4'-P-C4' energy: -29.806
flat angles P-C4'-P energy: -15.321
tors. eta vs tors. theta energy: -36.374
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: 1, replica: 8
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -612.462556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.462556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.569083 (E_RNA)
where:
Base-Base interactions energy: -445.079
where: short stacking energy: -171.566
Base-Backbone interact. energy: -0.875
local terms energy: -166.614588
where:
bonds (distance) C4'-P energy: -24.280
bonds (distance) P-C4' energy: -30.951
flat angles C4'-P-C4' energy: -33.179
flat angles P-C4'-P energy: -28.098
tors. eta vs tors. theta energy: -50.105
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -605.618799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.618799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.971792 (E_RNA)
where:
Base-Base interactions energy: -445.851
where: short stacking energy: -167.464
Base-Backbone interact. energy: -0.001
local terms energy: -160.119658
where:
bonds (distance) C4'-P energy: -25.271
bonds (distance) P-C4' energy: -30.406
flat angles C4'-P-C4' energy: -33.354
flat angles P-C4'-P energy: -19.490
tors. eta vs tors. theta energy: -51.599
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -611.868573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.868573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.909074 (E_RNA)
where:
Base-Base interactions energy: -449.734
where: short stacking energy: -172.775
Base-Backbone interact. energy: -0.000
local terms energy: -162.175066
where:
bonds (distance) C4'-P energy: -26.369
bonds (distance) P-C4' energy: -26.290
flat angles C4'-P-C4' energy: -35.327
flat angles P-C4'-P energy: -25.723
tors. eta vs tors. theta energy: -48.466
Dist. restrs. and SS energy: 0.041 (S_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: 366
Temperature: 1.050000
Total energy: -596.669776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.669776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.875589 (E_RNA)
where:
Base-Base interactions energy: -436.030
where: short stacking energy: -166.123
Base-Backbone interact. energy: -0.001
local terms energy: -160.844693
where:
bonds (distance) C4'-P energy: -31.820
bonds (distance) P-C4' energy: -26.353
flat angles C4'-P-C4' energy: -32.610
flat angles P-C4'-P energy: -20.413
tors. eta vs tors. theta energy: -49.648
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -578.544275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.544275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.679651 (E_RNA)
where:
Base-Base interactions energy: -429.383
where: short stacking energy: -163.865
Base-Backbone interact. energy: -0.047
local terms energy: -149.249761
where:
bonds (distance) C4'-P energy: -24.178
bonds (distance) P-C4' energy: -26.167
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -47.233
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -560.931617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.931617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.056586 (E_RNA)
where:
Base-Base interactions energy: -425.815
where: short stacking energy: -159.543
Base-Backbone interact. energy: -0.004
local terms energy: -135.237430
where:
bonds (distance) C4'-P energy: -18.046
bonds (distance) P-C4' energy: -20.751
flat angles C4'-P-C4' energy: -27.714
flat angles P-C4'-P energy: -20.967
tors. eta vs tors. theta energy: -47.760
Dist. restrs. and SS energy: 0.125 (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: 3
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -575.216487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.216487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.553988 (E_RNA)
where:
Base-Base interactions energy: -425.445
where: short stacking energy: -161.267
Base-Backbone interact. energy: -0.314
local terms energy: -149.795012
where:
bonds (distance) C4'-P energy: -23.206
bonds (distance) P-C4' energy: -22.280
flat angles C4'-P-C4' energy: -29.573
flat angles P-C4'-P energy: -25.724
tors. eta vs tors. theta energy: -49.012
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -566.695299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.695299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.220336 (E_RNA)
where:
Base-Base interactions energy: -427.772
where: short stacking energy: -156.005
Base-Backbone interact. energy: -0.002
local terms energy: -139.446595
where:
bonds (distance) C4'-P energy: -20.310
bonds (distance) P-C4' energy: -27.948
flat angles C4'-P-C4' energy: -26.342
flat angles P-C4'-P energy: -16.420
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -499.597544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.597544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.724819 (E_RNA)
where:
Base-Base interactions energy: -376.763
where: short stacking energy: -133.149
Base-Backbone interact. energy: -0.655
local terms energy: -123.306916
where:
bonds (distance) C4'-P energy: -21.896
bonds (distance) P-C4' energy: -22.582
flat angles C4'-P-C4' energy: -26.131
flat angles P-C4'-P energy: -16.146
tors. eta vs tors. theta energy: -36.553
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: 10, replica: 7
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -486.276973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.276973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.359762 (E_RNA)
where:
Base-Base interactions energy: -357.533
where: short stacking energy: -135.925
Base-Backbone interact. energy: -0.225
local terms energy: -130.601749
where:
bonds (distance) C4'-P energy: -21.972
bonds (distance) P-C4' energy: -26.888
flat angles C4'-P-C4' energy: -30.802
flat angles P-C4'-P energy: -11.777
tors. eta vs tors. theta energy: -39.163
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: 1, replica: 8
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -621.672921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.672921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.775616 (E_RNA)
where:
Base-Base interactions energy: -450.749
where: short stacking energy: -171.205
Base-Backbone interact. energy: -0.042
local terms energy: -170.985478
where:
bonds (distance) C4'-P energy: -27.331
bonds (distance) P-C4' energy: -33.616
flat angles C4'-P-C4' energy: -33.228
flat angles P-C4'-P energy: -27.535
tors. eta vs tors. theta energy: -49.276
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -607.699816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.699816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.839586 (E_RNA)
where:
Base-Base interactions energy: -446.006
where: short stacking energy: -171.871
Base-Backbone interact. energy: -0.003
local terms energy: -161.830664
where:
bonds (distance) C4'-P energy: -29.881
bonds (distance) P-C4' energy: -24.002
flat angles C4'-P-C4' energy: -31.067
flat angles P-C4'-P energy: -25.922
tors. eta vs tors. theta energy: -50.959
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -594.420368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.420368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.733264 (E_RNA)
where:
Base-Base interactions energy: -431.646
where: short stacking energy: -168.222
Base-Backbone interact. energy: -0.001
local terms energy: -163.085776
where:
bonds (distance) C4'-P energy: -23.898
bonds (distance) P-C4' energy: -31.056
flat angles C4'-P-C4' energy: -33.658
flat angles P-C4'-P energy: -25.350
tors. eta vs tors. theta energy: -49.123
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -585.323530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.323530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.460663 (E_RNA)
where:
Base-Base interactions energy: -431.892
where: short stacking energy: -163.320
Base-Backbone interact. energy: -0.003
local terms energy: -153.565983
where:
bonds (distance) C4'-P energy: -21.226
bonds (distance) P-C4' energy: -28.054
flat angles C4'-P-C4' energy: -32.348
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -49.336
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -567.656416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.656416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.824073 (E_RNA)
where:
Base-Base interactions energy: -432.419
where: short stacking energy: -162.348
Base-Backbone interact. energy: -0.056
local terms energy: -135.348344
where:
bonds (distance) C4'-P energy: -18.405
bonds (distance) P-C4' energy: -21.072
flat angles C4'-P-C4' energy: -30.945
flat angles P-C4'-P energy: -18.739
tors. eta vs tors. theta energy: -46.187
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -578.628542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.628542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.822890 (E_RNA)
where:
Base-Base interactions energy: -425.884
where: short stacking energy: -161.192
Base-Backbone interact. energy: -0.004
local terms energy: -152.958754
where:
bonds (distance) C4'-P energy: -21.382
bonds (distance) P-C4' energy: -29.137
flat angles C4'-P-C4' energy: -30.646
flat angles P-C4'-P energy: -23.360
tors. eta vs tors. theta energy: -48.434
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -562.673499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.673499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.026070 (E_RNA)
where:
Base-Base interactions energy: -427.661
where: short stacking energy: -156.841
Base-Backbone interact. energy: -0.002
local terms energy: -135.362609
where:
bonds (distance) C4'-P energy: -20.485
bonds (distance) P-C4' energy: -21.654
flat angles C4'-P-C4' energy: -22.741
flat angles P-C4'-P energy: -22.676
tors. eta vs tors. theta energy: -47.806
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -523.418755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.418755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.260283 (E_RNA)
where:
Base-Base interactions energy: -382.393
where: short stacking energy: -137.056
Base-Backbone interact. energy: -0.215
local terms energy: -141.652323
where:
bonds (distance) C4'-P energy: -24.688
bonds (distance) P-C4' energy: -23.464
flat angles C4'-P-C4' energy: -31.121
flat angles P-C4'-P energy: -20.966
tors. eta vs tors. theta energy: -41.413
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -553.668337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.668337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.772790 (E_RNA)
where:
Base-Base interactions energy: -412.451
where: short stacking energy: -164.508
Base-Backbone interact. energy: -0.006
local terms energy: -141.315385
where:
bonds (distance) C4'-P energy: -22.170
bonds (distance) P-C4' energy: -24.334
flat angles C4'-P-C4' energy: -26.066
flat angles P-C4'-P energy: -22.344
tors. eta vs tors. theta energy: -46.401
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -477.365466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.365466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.478441 (E_RNA)
where:
Base-Base interactions energy: -369.095
where: short stacking energy: -135.216
Base-Backbone interact. energy: -0.529
local terms energy: -111.854823
where:
bonds (distance) C4'-P energy: -22.988
bonds (distance) P-C4' energy: -17.402
flat angles C4'-P-C4' energy: -17.546
flat angles P-C4'-P energy: -19.856
tors. eta vs tors. theta energy: -34.062
Dist. restrs. and SS energy: 4.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -614.599825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.599825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.028531 (E_RNA)
where:
Base-Base interactions energy: -447.841
where: short stacking energy: -171.747
Base-Backbone interact. energy: -0.001
local terms energy: -167.186516
where:
bonds (distance) C4'-P energy: -31.666
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -29.433
flat angles P-C4'-P energy: -25.913
tors. eta vs tors. theta energy: -51.895
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: 2, replica: 8
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -595.412147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.412147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.914823 (E_RNA)
where:
Base-Base interactions energy: -430.695
where: short stacking energy: -167.549
Base-Backbone interact. energy: -0.017
local terms energy: -165.203333
where:
bonds (distance) C4'-P energy: -30.504
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -25.264
tors. eta vs tors. theta energy: -49.485
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: 3, replica: 10
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -592.992292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.992292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.146023 (E_RNA)
where:
Base-Base interactions energy: -430.559
where: short stacking energy: -163.886
Base-Backbone interact. energy: -0.014
local terms energy: -162.573493
where:
bonds (distance) C4'-P energy: -27.839
bonds (distance) P-C4' energy: -28.803
flat angles C4'-P-C4' energy: -31.794
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -50.836
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -580.975887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.975887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.289620 (E_RNA)
where:
Base-Base interactions energy: -432.095
where: short stacking energy: -159.725
Base-Backbone interact. energy: -0.001
local terms energy: -149.193134
where:
bonds (distance) C4'-P energy: -28.892
bonds (distance) P-C4' energy: -22.621
flat angles C4'-P-C4' energy: -32.383
flat angles P-C4'-P energy: -16.441
tors. eta vs tors. theta energy: -48.856
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -585.916978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.916978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.188401 (E_RNA)
where:
Base-Base interactions energy: -427.394
where: short stacking energy: -163.648
Base-Backbone interact. energy: -0.000
local terms energy: -159.214500
where:
bonds (distance) C4'-P energy: -25.606
bonds (distance) P-C4' energy: -28.546
flat angles C4'-P-C4' energy: -32.140
flat angles P-C4'-P energy: -23.417
tors. eta vs tors. theta energy: -49.506
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -578.377582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.377582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.494252 (E_RNA)
where:
Base-Base interactions energy: -429.944
where: short stacking energy: -160.357
Base-Backbone interact. energy: -0.007
local terms energy: -148.543334
where:
bonds (distance) C4'-P energy: -29.224
bonds (distance) P-C4' energy: -27.412
flat angles C4'-P-C4' energy: -23.784
flat angles P-C4'-P energy: -17.176
tors. eta vs tors. theta energy: -50.947
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -553.420147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.420147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.979441 (E_RNA)
where:
Base-Base interactions energy: -408.106
where: short stacking energy: -151.790
Base-Backbone interact. energy: -0.005
local terms energy: -145.868714
where:
bonds (distance) C4'-P energy: -23.703
bonds (distance) P-C4' energy: -23.769
flat angles C4'-P-C4' energy: -30.784
flat angles P-C4'-P energy: -21.683
tors. eta vs tors. theta energy: -45.929
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: 4
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -518.966472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.966472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.066516 (E_RNA)
where:
Base-Base interactions energy: -395.239
where: short stacking energy: -143.424
Base-Backbone interact. energy: 5.307
local terms energy: -130.134031
where:
bonds (distance) C4'-P energy: -21.946
bonds (distance) P-C4' energy: -23.245
flat angles C4'-P-C4' energy: -28.783
flat angles P-C4'-P energy: -18.695
tors. eta vs tors. theta energy: -37.465
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -546.708096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.708096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.249514 (E_RNA)
where:
Base-Base interactions energy: -414.953
where: short stacking energy: -156.865
Base-Backbone interact. energy: -0.001
local terms energy: -132.295172
where:
bonds (distance) C4'-P energy: -25.017
bonds (distance) P-C4' energy: -21.654
flat angles C4'-P-C4' energy: -24.999
flat angles P-C4'-P energy: -12.876
tors. eta vs tors. theta energy: -47.748
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: 10, replica: 7
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -471.233615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.233615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.874697 (E_RNA)
where:
Base-Base interactions energy: -347.913
where: short stacking energy: -130.058
Base-Backbone interact. energy: 0.185
local terms energy: -129.147475
where:
bonds (distance) C4'-P energy: -16.377
bonds (distance) P-C4' energy: -28.264
flat angles C4'-P-C4' energy: -26.316
flat angles P-C4'-P energy: -21.324
tors. eta vs tors. theta energy: -36.867
Dist. restrs. and SS energy: 5.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -609.097096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.097096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.204863 (E_RNA)
where:
Base-Base interactions energy: -450.619
where: short stacking energy: -171.631
Base-Backbone interact. energy: -0.001
local terms energy: -158.585365
where:
bonds (distance) C4'-P energy: -27.401
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -23.846
tors. eta vs tors. theta energy: -48.342
Dist. restrs. and SS energy: 0.108 (S_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: 369
Temperature: 0.950000
Total energy: -606.717542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.717542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.076181 (E_RNA)
where:
Base-Base interactions energy: -442.516
where: short stacking energy: -170.344
Base-Backbone interact. energy: -0.000
local terms energy: -164.559352
where:
bonds (distance) C4'-P energy: -28.607
bonds (distance) P-C4' energy: -27.284
flat angles C4'-P-C4' energy: -34.659
flat angles P-C4'-P energy: -24.642
tors. eta vs tors. theta energy: -49.367
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -588.622098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.622098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.769571 (E_RNA)
where:
Base-Base interactions energy: -432.631
where: short stacking energy: -164.198
Base-Backbone interact. energy: -0.034
local terms energy: -156.105110
where:
bonds (distance) C4'-P energy: -19.845
bonds (distance) P-C4' energy: -29.885
flat angles C4'-P-C4' energy: -32.357
flat angles P-C4'-P energy: -26.645
tors. eta vs tors. theta energy: -47.374
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -583.795511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.795511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.063198 (E_RNA)
where:
Base-Base interactions energy: -431.403
where: short stacking energy: -162.304
Base-Backbone interact. energy: -0.289
local terms energy: -152.370813
where:
bonds (distance) C4'-P energy: -26.335
bonds (distance) P-C4' energy: -21.938
flat angles C4'-P-C4' energy: -30.784
flat angles P-C4'-P energy: -25.695
tors. eta vs tors. theta energy: -47.618
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: 5, replica: 3
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -589.654451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.654451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.143443 (E_RNA)
where:
Base-Base interactions energy: -428.706
where: short stacking energy: -164.974
Base-Backbone interact. energy: -0.076
local terms energy: -161.360929
where:
bonds (distance) C4'-P energy: -22.651
bonds (distance) P-C4' energy: -35.914
flat angles C4'-P-C4' energy: -31.603
flat angles P-C4'-P energy: -22.065
tors. eta vs tors. theta energy: -49.128
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: 6, replica: 2
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -581.707697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.707697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.905904 (E_RNA)
where:
Base-Base interactions energy: -431.143
where: short stacking energy: -163.685
Base-Backbone interact. energy: -0.001
local terms energy: -150.761811
where:
bonds (distance) C4'-P energy: -27.495
bonds (distance) P-C4' energy: -25.979
flat angles C4'-P-C4' energy: -28.108
flat angles P-C4'-P energy: -21.175
tors. eta vs tors. theta energy: -48.004
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -571.326988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.326988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.808202 (E_RNA)
where:
Base-Base interactions energy: -417.881
where: short stacking energy: -157.535
Base-Backbone interact. energy: -0.047
local terms energy: -153.880884
where:
bonds (distance) C4'-P energy: -23.648
bonds (distance) P-C4' energy: -26.407
flat angles C4'-P-C4' energy: -33.433
flat angles P-C4'-P energy: -22.296
tors. eta vs tors. theta energy: -48.097
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -546.801677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.801677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.063933 (E_RNA)
where:
Base-Base interactions energy: -410.996
where: short stacking energy: -156.506
Base-Backbone interact. energy: -0.004
local terms energy: -136.063807
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -15.792
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -43.693
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: 9, replica: 4
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -524.677699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.677699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.882782 (E_RNA)
where:
Base-Base interactions energy: -396.589
where: short stacking energy: -142.586
Base-Backbone interact. energy: 0.280
local terms energy: -129.573837
where:
bonds (distance) C4'-P energy: -11.999
bonds (distance) P-C4' energy: -28.637
flat angles C4'-P-C4' energy: -27.703
flat angles P-C4'-P energy: -21.284
tors. eta vs tors. theta energy: -39.952
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: 10, replica: 7
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -477.644985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.644985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.785708 (E_RNA)
where:
Base-Base interactions energy: -353.511
where: short stacking energy: -128.207
Base-Backbone interact. energy: -0.745
local terms energy: -129.529359
where:
bonds (distance) C4'-P energy: -18.907
bonds (distance) P-C4' energy: -27.494
flat angles C4'-P-C4' energy: -30.052
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: -34.571
Dist. restrs. and SS energy: 6.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -615.494236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.494236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.532997 (E_RNA)
where:
Base-Base interactions energy: -447.740
where: short stacking energy: -171.934
Base-Backbone interact. energy: -0.000
local terms energy: -167.792348
where:
bonds (distance) C4'-P energy: -27.142
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -33.105
flat angles P-C4'-P energy: -27.907
tors. eta vs tors. theta energy: -51.743
Dist. restrs. and SS energy: 0.039 (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: 9
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -603.531329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.531329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.708163 (E_RNA)
where:
Base-Base interactions energy: -439.204
where: short stacking energy: -165.796
Base-Backbone interact. energy: -0.122
local terms energy: -164.382125
where:
bonds (distance) C4'-P energy: -33.210
bonds (distance) P-C4' energy: -28.136
flat angles C4'-P-C4' energy: -30.133
flat angles P-C4'-P energy: -24.427
tors. eta vs tors. theta energy: -48.475
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: 3, replica: 8
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -600.804408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.804408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.033180 (E_RNA)
where:
Base-Base interactions energy: -433.790
where: short stacking energy: -163.682
Base-Backbone interact. energy: -0.014
local terms energy: -167.229042
where:
bonds (distance) C4'-P energy: -24.910
bonds (distance) P-C4' energy: -31.582
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -26.839
tors. eta vs tors. theta energy: -50.464
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -592.860835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.860835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.230112 (E_RNA)
where:
Base-Base interactions energy: -433.280
where: short stacking energy: -167.560
Base-Backbone interact. energy: -0.631
local terms energy: -159.319648
where:
bonds (distance) C4'-P energy: -26.757
bonds (distance) P-C4' energy: -26.445
flat angles C4'-P-C4' energy: -33.290
flat angles P-C4'-P energy: -24.045
tors. eta vs tors. theta energy: -48.783
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -572.504287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.504287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.880483 (E_RNA)
where:
Base-Base interactions energy: -431.339
where: short stacking energy: -163.575
Base-Backbone interact. energy: -0.050
local terms energy: -141.491991
where:
bonds (distance) C4'-P energy: -19.382
bonds (distance) P-C4' energy: -24.377
flat angles C4'-P-C4' energy: -27.318
flat angles P-C4'-P energy: -23.143
tors. eta vs tors. theta energy: -47.272
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: 6, replica: 3
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -586.453249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.453249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.534305 (E_RNA)
where:
Base-Base interactions energy: -434.277
where: short stacking energy: -163.325
Base-Backbone interact. energy: -0.042
local terms energy: -152.216048
where:
bonds (distance) C4'-P energy: -23.958
bonds (distance) P-C4' energy: -24.177
flat angles C4'-P-C4' energy: -32.812
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -48.708
Dist. restrs. and SS energy: 0.081 (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: 1
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -544.511254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.511254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.797776 (E_RNA)
where:
Base-Base interactions energy: -405.754
where: short stacking energy: -147.130
Base-Backbone interact. energy: -0.020
local terms energy: -139.073500
where:
bonds (distance) C4'-P energy: -23.163
bonds (distance) P-C4' energy: -24.752
flat angles C4'-P-C4' energy: -26.560
flat angles P-C4'-P energy: -18.930
tors. eta vs tors. theta energy: -45.669
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -569.476901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.476901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.974662 (E_RNA)
where:
Base-Base interactions energy: -421.182
where: short stacking energy: -161.116
Base-Backbone interact. energy: -0.001
local terms energy: -148.791270
where:
bonds (distance) C4'-P energy: -19.859
bonds (distance) P-C4' energy: -25.506
flat angles C4'-P-C4' energy: -30.662
flat angles P-C4'-P energy: -23.928
tors. eta vs tors. theta energy: -48.836
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: 9, replica: 4
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -522.528307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.528307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.957293 (E_RNA)
where:
Base-Base interactions energy: -394.099
where: short stacking energy: -149.399
Base-Backbone interact. energy: 0.503
local terms energy: -129.361552
where:
bonds (distance) C4'-P energy: -16.511
bonds (distance) P-C4' energy: -27.795
flat angles C4'-P-C4' energy: -28.484
flat angles P-C4'-P energy: -20.042
tors. eta vs tors. theta energy: -36.531
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: 10, replica: 7
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -485.132232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.132232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.374277 (E_RNA)
where:
Base-Base interactions energy: -365.592
where: short stacking energy: -139.709
Base-Backbone interact. energy: 3.192
local terms energy: -123.975050
where:
bonds (distance) C4'-P energy: -24.263
bonds (distance) P-C4' energy: -25.575
flat angles C4'-P-C4' energy: -23.679
flat angles P-C4'-P energy: -16.538
tors. eta vs tors. theta energy: -33.920
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: 1, replica: 10
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -610.219191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.219191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.775657 (E_RNA)
where:
Base-Base interactions energy: -440.393
where: short stacking energy: -171.145
Base-Backbone interact. energy: -0.239
local terms energy: -170.643083
where:
bonds (distance) C4'-P energy: -34.336
bonds (distance) P-C4' energy: -26.666
flat angles C4'-P-C4' energy: -31.941
flat angles P-C4'-P energy: -29.486
tors. eta vs tors. theta energy: -48.214
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -606.436096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.436096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.508795 (E_RNA)
where:
Base-Base interactions energy: -450.171
where: short stacking energy: -169.366
Base-Backbone interact. energy: -0.480
local terms energy: -156.268263
where:
bonds (distance) C4'-P energy: -28.392
bonds (distance) P-C4' energy: -20.008
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -28.924
tors. eta vs tors. theta energy: -48.264
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -597.949119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.949119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.149780 (E_RNA)
where:
Base-Base interactions energy: -441.562
where: short stacking energy: -168.828
Base-Backbone interact. energy: -0.780
local terms energy: -155.807681
where:
bonds (distance) C4'-P energy: -27.531
bonds (distance) P-C4' energy: -20.529
flat angles C4'-P-C4' energy: -33.928
flat angles P-C4'-P energy: -23.605
tors. eta vs tors. theta energy: -50.215
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -589.315242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.315242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.576616 (E_RNA)
where:
Base-Base interactions energy: -437.616
where: short stacking energy: -167.432
Base-Backbone interact. energy: -0.126
local terms energy: -151.834085
where:
bonds (distance) C4'-P energy: -27.481
bonds (distance) P-C4' energy: -27.303
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -19.046
tors. eta vs tors. theta energy: -48.327
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -578.688612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.688612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.812657 (E_RNA)
where:
Base-Base interactions energy: -429.700
where: short stacking energy: -162.925
Base-Backbone interact. energy: -0.003
local terms energy: -149.110100
where:
bonds (distance) C4'-P energy: -24.092
bonds (distance) P-C4' energy: -24.701
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -21.758
tors. eta vs tors. theta energy: -46.414
Dist. restrs. and SS energy: 0.124 (S_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: 371
Temperature: 1.150000
Total energy: -583.858692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.858692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.353426 (E_RNA)
where:
Base-Base interactions energy: -426.085
where: short stacking energy: -162.738
Base-Backbone interact. energy: -0.002
local terms energy: -158.267123
where:
bonds (distance) C4'-P energy: -25.839
bonds (distance) P-C4' energy: -26.099
flat angles C4'-P-C4' energy: -33.787
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -49.588
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: 1
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -561.926123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.926123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.211337 (E_RNA)
where:
Base-Base interactions energy: -413.987
where: short stacking energy: -158.032
Base-Backbone interact. energy: 0.940
local terms energy: -149.164278
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -24.765
flat angles C4'-P-C4' energy: -29.440
flat angles P-C4'-P energy: -22.908
tors. eta vs tors. theta energy: -47.484
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -564.585233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.585233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.053104 (E_RNA)
where:
Base-Base interactions energy: -421.550
where: short stacking energy: -159.078
Base-Backbone interact. energy: -0.001
local terms energy: -143.501829
where:
bonds (distance) C4'-P energy: -23.080
bonds (distance) P-C4' energy: -23.908
flat angles C4'-P-C4' energy: -26.877
flat angles P-C4'-P energy: -23.898
tors. eta vs tors. theta energy: -45.739
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -510.241553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.241553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.888604 (E_RNA)
where:
Base-Base interactions energy: -381.159
where: short stacking energy: -140.115
Base-Backbone interact. energy: -0.162
local terms energy: -131.567321
where:
bonds (distance) C4'-P energy: -23.246
bonds (distance) P-C4' energy: -30.518
flat angles C4'-P-C4' energy: -24.154
flat angles P-C4'-P energy: -14.792
tors. eta vs tors. theta energy: -38.857
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: 7
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -485.932466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.932466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.076330 (E_RNA)
where:
Base-Base interactions energy: -360.432
where: short stacking energy: -134.879
Base-Backbone interact. energy: -0.211
local terms energy: -126.433358
where:
bonds (distance) C4'-P energy: -24.427
bonds (distance) P-C4' energy: -16.657
flat angles C4'-P-C4' energy: -22.403
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -39.279
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -614.675301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.675301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.835698 (E_RNA)
where:
Base-Base interactions energy: -450.836
where: short stacking energy: -174.763
Base-Backbone interact. energy: -0.001
local terms energy: -163.999264
where:
bonds (distance) C4'-P energy: -32.771
bonds (distance) P-C4' energy: -24.326
flat angles C4'-P-C4' energy: -33.702
flat angles P-C4'-P energy: -25.994
tors. eta vs tors. theta energy: -47.206
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -610.328284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.328284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.500891 (E_RNA)
where:
Base-Base interactions energy: -456.384
where: short stacking energy: -171.363
Base-Backbone interact. energy: -0.002
local terms energy: -156.046324
where:
bonds (distance) C4'-P energy: -25.740
bonds (distance) P-C4' energy: -24.240
flat angles C4'-P-C4' energy: -33.166
flat angles P-C4'-P energy: -22.869
tors. eta vs tors. theta energy: -50.032
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -584.484725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.484725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.920316 (E_RNA)
where:
Base-Base interactions energy: -435.317
where: short stacking energy: -164.576
Base-Backbone interact. energy: -0.042
local terms energy: -149.560835
where:
bonds (distance) C4'-P energy: -21.308
bonds (distance) P-C4' energy: -30.834
flat angles C4'-P-C4' energy: -28.704
flat angles P-C4'-P energy: -19.704
tors. eta vs tors. theta energy: -49.012
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -587.923515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.923515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.080058 (E_RNA)
where:
Base-Base interactions energy: -433.681
where: short stacking energy: -161.210
Base-Backbone interact. energy: -0.156
local terms energy: -154.243308
where:
bonds (distance) C4'-P energy: -24.871
bonds (distance) P-C4' energy: -25.615
flat angles C4'-P-C4' energy: -32.001
flat angles P-C4'-P energy: -24.927
tors. eta vs tors. theta energy: -46.830
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -587.512284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.512284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.968681 (E_RNA)
where:
Base-Base interactions energy: -432.347
where: short stacking energy: -162.025
Base-Backbone interact. energy: -0.035
local terms energy: -155.586878
where:
bonds (distance) C4'-P energy: -24.963
bonds (distance) P-C4' energy: -30.138
flat angles C4'-P-C4' energy: -26.342
flat angles P-C4'-P energy: -25.018
tors. eta vs tors. theta energy: -49.125
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -571.164994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.164994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.242268 (E_RNA)
where:
Base-Base interactions energy: -421.019
where: short stacking energy: -155.321
Base-Backbone interact. energy: -0.002
local terms energy: -150.221467
where:
bonds (distance) C4'-P energy: -23.812
bonds (distance) P-C4' energy: -27.815
flat angles C4'-P-C4' energy: -30.052
flat angles P-C4'-P energy: -20.127
tors. eta vs tors. theta energy: -48.415
Dist. restrs. and SS energy: 0.077 (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: 372
Temperature: 1.200000
Total energy: -561.002428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.002428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.418966 (E_RNA)
where:
Base-Base interactions energy: -421.874
where: short stacking energy: -158.011
Base-Backbone interact. energy: -0.004
local terms energy: -139.540922
where:
bonds (distance) C4'-P energy: -27.475
bonds (distance) P-C4' energy: -16.707
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -46.658
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: 8, replica: 1
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -572.282465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.282465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.400818 (E_RNA)
where:
Base-Base interactions energy: -431.012
where: short stacking energy: -161.216
Base-Backbone interact. energy: -0.006
local terms energy: -141.382709
where:
bonds (distance) C4'-P energy: -20.998
bonds (distance) P-C4' energy: -19.454
flat angles C4'-P-C4' energy: -30.250
flat angles P-C4'-P energy: -23.114
tors. eta vs tors. theta energy: -47.566
Dist. restrs. and SS energy: 0.118 (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: 4
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -514.983955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.983955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.770143 (E_RNA)
where:
Base-Base interactions energy: -391.736
where: short stacking energy: -144.572
Base-Backbone interact. energy: 0.646
local terms energy: -124.679678
where:
bonds (distance) C4'-P energy: -20.902
bonds (distance) P-C4' energy: -19.398
flat angles C4'-P-C4' energy: -27.929
flat angles P-C4'-P energy: -17.833
tors. eta vs tors. theta energy: -38.618
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -486.949510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.949510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.596723 (E_RNA)
where:
Base-Base interactions energy: -359.844
where: short stacking energy: -128.174
Base-Backbone interact. energy: -0.370
local terms energy: -128.382363
where:
bonds (distance) C4'-P energy: -21.751
bonds (distance) P-C4' energy: -27.593
flat angles C4'-P-C4' energy: -22.830
flat angles P-C4'-P energy: -19.413
tors. eta vs tors. theta energy: -36.795
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: 1, replica: 10
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -617.323344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.323344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.575565 (E_RNA)
where:
Base-Base interactions energy: -447.288
where: short stacking energy: -170.661
Base-Backbone interact. energy: -0.588
local terms energy: -170.188661
where:
bonds (distance) C4'-P energy: -29.043
bonds (distance) P-C4' energy: -33.269
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -24.063
tors. eta vs tors. theta energy: -51.850
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -595.133071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.133071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.355337 (E_RNA)
where:
Base-Base interactions energy: -441.168
where: short stacking energy: -166.097
Base-Backbone interact. energy: -0.122
local terms energy: -154.065374
where:
bonds (distance) C4'-P energy: -23.285
bonds (distance) P-C4' energy: -28.238
flat angles C4'-P-C4' energy: -29.433
flat angles P-C4'-P energy: -26.204
tors. eta vs tors. theta energy: -46.906
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -598.217765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.217765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.362556 (E_RNA)
where:
Base-Base interactions energy: -438.989
where: short stacking energy: -165.366
Base-Backbone interact. energy: -0.001
local terms energy: -160.662927
where:
bonds (distance) C4'-P energy: -23.321
bonds (distance) P-C4' energy: -27.042
flat angles C4'-P-C4' energy: -34.082
flat angles P-C4'-P energy: -26.007
tors. eta vs tors. theta energy: -50.211
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -600.458620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.458620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.844403 (E_RNA)
where:
Base-Base interactions energy: -435.169
where: short stacking energy: -165.138
Base-Backbone interact. energy: -0.007
local terms energy: -165.668716
where:
bonds (distance) C4'-P energy: -31.761
bonds (distance) P-C4' energy: -24.870
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -27.343
tors. eta vs tors. theta energy: -51.227
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -579.985220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.985220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.421369 (E_RNA)
where:
Base-Base interactions energy: -426.493
where: short stacking energy: -161.703
Base-Backbone interact. energy: -0.000
local terms energy: -153.928346
where:
bonds (distance) C4'-P energy: -27.098
bonds (distance) P-C4' energy: -23.203
flat angles C4'-P-C4' energy: -31.231
flat angles P-C4'-P energy: -24.757
tors. eta vs tors. theta energy: -47.640
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: 5
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -574.584272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.584272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.809291 (E_RNA)
where:
Base-Base interactions energy: -427.478
where: short stacking energy: -161.723
Base-Backbone interact. energy: -0.002
local terms energy: -147.329516
where:
bonds (distance) C4'-P energy: -21.124
bonds (distance) P-C4' energy: -25.595
flat angles C4'-P-C4' energy: -26.142
flat angles P-C4'-P energy: -25.345
tors. eta vs tors. theta energy: -49.123
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -563.032600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.032600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.224505 (E_RNA)
where:
Base-Base interactions energy: -424.006
where: short stacking energy: -164.122
Base-Backbone interact. energy: -0.002
local terms energy: -139.216562
where:
bonds (distance) C4'-P energy: -21.982
bonds (distance) P-C4' energy: -24.617
flat angles C4'-P-C4' energy: -28.460
flat angles P-C4'-P energy: -18.884
tors. eta vs tors. theta energy: -45.273
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -570.455220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.455220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.851376 (E_RNA)
where:
Base-Base interactions energy: -419.624
where: short stacking energy: -163.671
Base-Backbone interact. energy: -0.001
local terms energy: -151.226303
where:
bonds (distance) C4'-P energy: -20.774
bonds (distance) P-C4' energy: -30.366
flat angles C4'-P-C4' energy: -28.600
flat angles P-C4'-P energy: -22.966
tors. eta vs tors. theta energy: -48.520
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: 9, replica: 4
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -526.965900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.965900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.494779 (E_RNA)
where:
Base-Base interactions energy: -386.360
where: short stacking energy: -140.794
Base-Backbone interact. energy: 2.799
local terms energy: -143.934283
where:
bonds (distance) C4'-P energy: -25.330
bonds (distance) P-C4' energy: -25.860
flat angles C4'-P-C4' energy: -31.261
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -38.715
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -473.097369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.097369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.892621 (E_RNA)
where:
Base-Base interactions energy: -347.867
where: short stacking energy: -125.307
Base-Backbone interact. energy: -0.284
local terms energy: -129.741841
where:
bonds (distance) C4'-P energy: -28.560
bonds (distance) P-C4' energy: -20.553
flat angles C4'-P-C4' energy: -27.009
flat angles P-C4'-P energy: -17.289
tors. eta vs tors. theta energy: -36.331
Dist. restrs. and SS energy: 4.795 (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: 8
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -601.064262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.064262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.196816 (E_RNA)
where:
Base-Base interactions energy: -451.805
where: short stacking energy: -168.719
Base-Backbone interact. energy: -0.006
local terms energy: -149.386713
where:
bonds (distance) C4'-P energy: -23.963
bonds (distance) P-C4' energy: -27.510
flat angles C4'-P-C4' energy: -28.679
flat angles P-C4'-P energy: -21.967
tors. eta vs tors. theta energy: -47.268
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -614.572775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.572775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.777588 (E_RNA)
where:
Base-Base interactions energy: -441.860
where: short stacking energy: -170.568
Base-Backbone interact. energy: -0.003
local terms energy: -173.734000
where:
bonds (distance) C4'-P energy: -32.027
bonds (distance) P-C4' energy: -30.893
flat angles C4'-P-C4' energy: -35.980
flat angles P-C4'-P energy: -24.613
tors. eta vs tors. theta energy: -50.220
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -606.571990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.571990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.829106 (E_RNA)
where:
Base-Base interactions energy: -449.300
where: short stacking energy: -172.825
Base-Backbone interact. energy: -0.020
local terms energy: -157.508874
where:
bonds (distance) C4'-P energy: -19.462
bonds (distance) P-C4' energy: -29.616
flat angles C4'-P-C4' energy: -32.822
flat angles P-C4'-P energy: -26.132
tors. eta vs tors. theta energy: -49.476
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -590.995024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.995024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.389278 (E_RNA)
where:
Base-Base interactions energy: -433.893
where: short stacking energy: -165.723
Base-Backbone interact. energy: -0.453
local terms energy: -157.488934
where:
bonds (distance) C4'-P energy: -23.883
bonds (distance) P-C4' energy: -30.035
flat angles C4'-P-C4' energy: -32.214
flat angles P-C4'-P energy: -21.548
tors. eta vs tors. theta energy: -49.807
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -591.215551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.215551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.339574 (E_RNA)
where:
Base-Base interactions energy: -433.570
where: short stacking energy: -166.893
Base-Backbone interact. energy: -0.003
local terms energy: -157.765979
where:
bonds (distance) C4'-P energy: -26.418
bonds (distance) P-C4' energy: -27.269
flat angles C4'-P-C4' energy: -27.522
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -51.379
Dist. restrs. and SS energy: 0.124 (S_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: 374
Temperature: 1.150000
Total energy: -583.500646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.500646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.827880 (E_RNA)
where:
Base-Base interactions energy: -434.084
where: short stacking energy: -166.846
Base-Backbone interact. energy: -0.001
local terms energy: -149.742796
where:
bonds (distance) C4'-P energy: -28.035
bonds (distance) P-C4' energy: -23.890
flat angles C4'-P-C4' energy: -33.822
flat angles P-C4'-P energy: -13.783
tors. eta vs tors. theta energy: -50.212
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -571.446994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.446994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.629696 (E_RNA)
where:
Base-Base interactions energy: -436.278
where: short stacking energy: -166.749
Base-Backbone interact. energy: -0.000
local terms energy: -135.350952
where:
bonds (distance) C4'-P energy: -18.025
bonds (distance) P-C4' energy: -27.083
flat angles C4'-P-C4' energy: -27.467
flat angles P-C4'-P energy: -15.042
tors. eta vs tors. theta energy: -47.734
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -549.697007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.697007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.468761 (E_RNA)
where:
Base-Base interactions energy: -403.898
where: short stacking energy: -152.502
Base-Backbone interact. energy: -0.005
local terms energy: -146.565739
where:
bonds (distance) C4'-P energy: -29.708
bonds (distance) P-C4' energy: -26.605
flat angles C4'-P-C4' energy: -25.385
flat angles P-C4'-P energy: -23.258
tors. eta vs tors. theta energy: -41.610
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: 7
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -492.794127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.794127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.265440 (E_RNA)
where:
Base-Base interactions energy: -386.751
where: short stacking energy: -140.026
Base-Backbone interact. energy: -0.106
local terms energy: -107.408225
where:
bonds (distance) C4'-P energy: -23.486
bonds (distance) P-C4' energy: -17.095
flat angles C4'-P-C4' energy: -22.387
flat angles P-C4'-P energy: -10.521
tors. eta vs tors. theta energy: -33.919
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: 10, replica: 4
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -483.080658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.080658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.544292 (E_RNA)
where:
Base-Base interactions energy: -361.080
where: short stacking energy: -129.812
Base-Backbone interact. energy: 2.096
local terms energy: -128.559333
where:
bonds (distance) C4'-P energy: -17.447
bonds (distance) P-C4' energy: -19.846
flat angles C4'-P-C4' energy: -29.002
flat angles P-C4'-P energy: -21.941
tors. eta vs tors. theta energy: -40.323
Dist. restrs. and SS energy: 4.464 (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: 8
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -603.105344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.105344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.316828 (E_RNA)
where:
Base-Base interactions energy: -443.152
where: short stacking energy: -167.707
Base-Backbone interact. energy: 0.073
local terms energy: -160.238578
where:
bonds (distance) C4'-P energy: -23.693
bonds (distance) P-C4' energy: -32.463
flat angles C4'-P-C4' energy: -30.486
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -50.233
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -602.158927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.158927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.276033 (E_RNA)
where:
Base-Base interactions energy: -441.986
where: short stacking energy: -170.699
Base-Backbone interact. energy: -0.043
local terms energy: -162.213284
where:
bonds (distance) C4'-P energy: -27.015
bonds (distance) P-C4' energy: -29.465
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -25.299
tors. eta vs tors. theta energy: -50.207
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -594.851951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.851951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.325624 (E_RNA)
where:
Base-Base interactions energy: -443.455
where: short stacking energy: -166.795
Base-Backbone interact. energy: -0.002
local terms energy: -151.868426
where:
bonds (distance) C4'-P energy: -21.663
bonds (distance) P-C4' energy: -21.464
flat angles C4'-P-C4' energy: -34.036
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -53.066
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -588.803721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.803721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.861883 (E_RNA)
where:
Base-Base interactions energy: -429.680
where: short stacking energy: -161.384
Base-Backbone interact. energy: -0.013
local terms energy: -159.168228
where:
bonds (distance) C4'-P energy: -28.529
bonds (distance) P-C4' energy: -27.209
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -20.608
tors. eta vs tors. theta energy: -50.841
Dist. restrs. and SS energy: 0.058 (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: 9
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -589.755471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.755471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.440249 (E_RNA)
where:
Base-Base interactions energy: -440.160
where: short stacking energy: -171.863
Base-Backbone interact. energy: -0.007
local terms energy: -150.272791
where:
bonds (distance) C4'-P energy: -26.107
bonds (distance) P-C4' energy: -25.442
flat angles C4'-P-C4' energy: -30.628
flat angles P-C4'-P energy: -17.695
tors. eta vs tors. theta energy: -50.401
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -579.775438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.775438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.093291 (E_RNA)
where:
Base-Base interactions energy: -430.635
where: short stacking energy: -162.049
Base-Backbone interact. energy: -0.001
local terms energy: -149.457387
where:
bonds (distance) C4'-P energy: -22.165
bonds (distance) P-C4' energy: -25.746
flat angles C4'-P-C4' energy: -31.635
flat angles P-C4'-P energy: -22.433
tors. eta vs tors. theta energy: -47.478
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -570.971950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.971950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.014574 (E_RNA)
where:
Base-Base interactions energy: -420.128
where: short stacking energy: -156.811
Base-Backbone interact. energy: -0.000
local terms energy: -150.886382
where:
bonds (distance) C4'-P energy: -21.593
bonds (distance) P-C4' energy: -26.815
flat angles C4'-P-C4' energy: -31.848
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -48.143
Dist. restrs. and SS energy: 0.043 (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: 375
Temperature: 1.250000
Total energy: -547.290377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.290377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.729712 (E_RNA)
where:
Base-Base interactions energy: -413.969
where: short stacking energy: -156.860
Base-Backbone interact. energy: -0.005
local terms energy: -134.939191
where:
bonds (distance) C4'-P energy: -10.816
bonds (distance) P-C4' energy: -24.846
flat angles C4'-P-C4' energy: -28.662
flat angles P-C4'-P energy: -24.295
tors. eta vs tors. theta energy: -46.321
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -486.650873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.650873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.839303 (E_RNA)
where:
Base-Base interactions energy: -368.203
where: short stacking energy: -140.900
Base-Backbone interact. energy: 5.469
local terms energy: -125.105580
where:
bonds (distance) C4'-P energy: -20.588
bonds (distance) P-C4' energy: -28.439
flat angles C4'-P-C4' energy: -24.194
flat angles P-C4'-P energy: -19.299
tors. eta vs tors. theta energy: -32.586
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: 4
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -504.631930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.631930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.489107 (E_RNA)
where:
Base-Base interactions energy: -382.400
where: short stacking energy: -147.851
Base-Backbone interact. energy: 3.748
local terms energy: -127.836841
where:
bonds (distance) C4'-P energy: -22.302
bonds (distance) P-C4' energy: -15.099
flat angles C4'-P-C4' energy: -30.811
flat angles P-C4'-P energy: -18.583
tors. eta vs tors. theta energy: -41.041
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: 1, replica: 10
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -613.626906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.626906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.721536 (E_RNA)
where:
Base-Base interactions energy: -449.825
where: short stacking energy: -171.144
Base-Backbone interact. energy: -0.001
local terms energy: -164.529493
where:
bonds (distance) C4'-P energy: -26.550
bonds (distance) P-C4' energy: -26.342
flat angles C4'-P-C4' energy: -33.206
flat angles P-C4'-P energy: -27.406
tors. eta vs tors. theta energy: -51.025
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -596.643032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.643032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.863630 (E_RNA)
where:
Base-Base interactions energy: -439.129
where: short stacking energy: -168.106
Base-Backbone interact. energy: 0.075
local terms energy: -157.809032
where:
bonds (distance) C4'-P energy: -25.560
bonds (distance) P-C4' energy: -31.231
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -20.138
tors. eta vs tors. theta energy: -50.211
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: 3
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -593.503167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.503167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.609277 (E_RNA)
where:
Base-Base interactions energy: -445.846
where: short stacking energy: -171.876
Base-Backbone interact. energy: -0.005
local terms energy: -148.860247
where:
bonds (distance) C4'-P energy: -25.390
bonds (distance) P-C4' energy: -24.415
flat angles C4'-P-C4' energy: -31.136
flat angles P-C4'-P energy: -16.975
tors. eta vs tors. theta energy: -50.944
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -587.093268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.093268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.503728 (E_RNA)
where:
Base-Base interactions energy: -427.254
where: short stacking energy: -161.443
Base-Backbone interact. energy: -0.004
local terms energy: -160.245493
where:
bonds (distance) C4'-P energy: -26.793
bonds (distance) P-C4' energy: -30.034
flat angles C4'-P-C4' energy: -28.079
flat angles P-C4'-P energy: -23.881
tors. eta vs tors. theta energy: -51.459
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -580.949612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.949612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.472785 (E_RNA)
where:
Base-Base interactions energy: -422.388
where: short stacking energy: -161.877
Base-Backbone interact. energy: -0.001
local terms energy: -159.084561
where:
bonds (distance) C4'-P energy: -25.863
bonds (distance) P-C4' energy: -27.008
flat angles C4'-P-C4' energy: -30.474
flat angles P-C4'-P energy: -25.691
tors. eta vs tors. theta energy: -50.048
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -570.358563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.358563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.003694 (E_RNA)
where:
Base-Base interactions energy: -419.955
where: short stacking energy: -161.648
Base-Backbone interact. energy: -0.285
local terms energy: -150.762958
where:
bonds (distance) C4'-P energy: -22.069
bonds (distance) P-C4' energy: -25.783
flat angles C4'-P-C4' energy: -31.040
flat angles P-C4'-P energy: -22.947
tors. eta vs tors. theta energy: -48.924
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -558.190907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.190907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.287180 (E_RNA)
where:
Base-Base interactions energy: -423.520
where: short stacking energy: -164.129
Base-Backbone interact. energy: -0.238
local terms energy: -135.056965
where:
bonds (distance) C4'-P energy: -19.750
bonds (distance) P-C4' energy: -20.939
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -20.186
tors. eta vs tors. theta energy: -44.431
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -564.747218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.747218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.875015 (E_RNA)
where:
Base-Base interactions energy: -417.802
where: short stacking energy: -154.115
Base-Backbone interact. energy: -0.140
local terms energy: -146.932556
where:
bonds (distance) C4'-P energy: -22.810
bonds (distance) P-C4' energy: -26.700
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -15.825
tors. eta vs tors. theta energy: -47.776
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -520.755734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.755734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.298769 (E_RNA)
where:
Base-Base interactions energy: -382.158
where: short stacking energy: -145.051
Base-Backbone interact. energy: -0.427
local terms energy: -139.713862
where:
bonds (distance) C4'-P energy: -26.168
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -28.568
flat angles P-C4'-P energy: -18.407
tors. eta vs tors. theta energy: -37.562
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: 10, replica: 7
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -488.130271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.130271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.241749 (E_RNA)
where:
Base-Base interactions energy: -377.678
where: short stacking energy: -145.524
Base-Backbone interact. energy: -0.168
local terms energy: -112.395470
where:
bonds (distance) C4'-P energy: -10.901
bonds (distance) P-C4' energy: -25.722
flat angles C4'-P-C4' energy: -24.276
flat angles P-C4'-P energy: -17.875
tors. eta vs tors. theta energy: -33.621
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: 1, replica: 10
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -616.660202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.660202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.049281 (E_RNA)
where:
Base-Base interactions energy: -453.612
where: short stacking energy: -174.030
Base-Backbone interact. energy: -0.001
local terms energy: -164.528466
where:
bonds (distance) C4'-P energy: -23.868
bonds (distance) P-C4' energy: -32.003
flat angles C4'-P-C4' energy: -32.656
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -52.142
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -599.419812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.419812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.541888 (E_RNA)
where:
Base-Base interactions energy: -440.867
where: short stacking energy: -168.518
Base-Backbone interact. energy: -0.211
local terms energy: -158.463329
where:
bonds (distance) C4'-P energy: -29.025
bonds (distance) P-C4' energy: -24.843
flat angles C4'-P-C4' energy: -30.231
flat angles P-C4'-P energy: -24.932
tors. eta vs tors. theta energy: -49.433
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -604.648544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.648544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.962260 (E_RNA)
where:
Base-Base interactions energy: -440.602
where: short stacking energy: -166.359
Base-Backbone interact. energy: -0.129
local terms energy: -166.771147
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -26.547
flat angles C4'-P-C4' energy: -35.435
flat angles P-C4'-P energy: -26.315
tors. eta vs tors. theta energy: -52.489
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -579.670069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.670069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.950922 (E_RNA)
where:
Base-Base interactions energy: -432.044
where: short stacking energy: -166.026
Base-Backbone interact. energy: -0.003
local terms energy: -147.904349
where:
bonds (distance) C4'-P energy: -24.278
bonds (distance) P-C4' energy: -23.323
flat angles C4'-P-C4' energy: -30.394
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -47.618
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -577.384760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.384760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.218769 (E_RNA)
where:
Base-Base interactions energy: -425.554
where: short stacking energy: -159.108
Base-Backbone interact. energy: -0.005
local terms energy: -152.659849
where:
bonds (distance) C4'-P energy: -22.202
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -21.753
tors. eta vs tors. theta energy: -48.943
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -580.960783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.960783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.519257 (E_RNA)
where:
Base-Base interactions energy: -435.402
where: short stacking energy: -167.174
Base-Backbone interact. energy: -0.288
local terms energy: -145.829240
where:
bonds (distance) C4'-P energy: -20.132
bonds (distance) P-C4' energy: -25.250
flat angles C4'-P-C4' energy: -28.766
flat angles P-C4'-P energy: -23.366
tors. eta vs tors. theta energy: -48.315
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: 7, replica: 6
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -562.804244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.804244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.222881 (E_RNA)
where:
Base-Base interactions energy: -420.638
where: short stacking energy: -155.404
Base-Backbone interact. energy: -0.041
local terms energy: -142.543628
where:
bonds (distance) C4'-P energy: -18.777
bonds (distance) P-C4' energy: -27.222
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -19.812
tors. eta vs tors. theta energy: -46.399
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -530.278165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.278165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.663007 (E_RNA)
where:
Base-Base interactions energy: -391.041
where: short stacking energy: -143.487
Base-Backbone interact. energy: -0.485
local terms energy: -139.136992
where:
bonds (distance) C4'-P energy: -28.226
bonds (distance) P-C4' energy: -26.556
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -15.748
tors. eta vs tors. theta energy: -38.051
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: 9, replica: 1
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -553.051097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.051097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.448438 (E_RNA)
where:
Base-Base interactions energy: -420.689
where: short stacking energy: -158.175
Base-Backbone interact. energy: -0.132
local terms energy: -132.627228
where:
bonds (distance) C4'-P energy: -19.856
bonds (distance) P-C4' energy: -20.914
flat angles C4'-P-C4' energy: -25.311
flat angles P-C4'-P energy: -18.129
tors. eta vs tors. theta energy: -48.417
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: 10, replica: 7
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -481.916388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.916388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.308882 (E_RNA)
where:
Base-Base interactions energy: -368.663
where: short stacking energy: -136.216
Base-Backbone interact. energy: -0.153
local terms energy: -116.492539
where:
bonds (distance) C4'-P energy: -21.583
bonds (distance) P-C4' energy: -16.562
flat angles C4'-P-C4' energy: -26.931
flat angles P-C4'-P energy: -16.384
tors. eta vs tors. theta energy: -35.033
Dist. restrs. and SS energy: 3.392 (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: 10
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -613.916337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.916337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.052951 (E_RNA)
where:
Base-Base interactions energy: -446.123
where: short stacking energy: -176.905
Base-Backbone interact. energy: -0.043
local terms energy: -167.912230
where:
bonds (distance) C4'-P energy: -26.057
bonds (distance) P-C4' energy: -31.210
flat angles C4'-P-C4' energy: -33.502
flat angles P-C4'-P energy: -27.083
tors. eta vs tors. theta energy: -50.060
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -604.731293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.731293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.835349 (E_RNA)
where:
Base-Base interactions energy: -441.427
where: short stacking energy: -170.004
Base-Backbone interact. energy: -0.043
local terms energy: -163.365619
where:
bonds (distance) C4'-P energy: -25.340
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -33.531
flat angles P-C4'-P energy: -26.491
tors. eta vs tors. theta energy: -50.969
Dist. restrs. and SS energy: 0.104 (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: 2
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -587.475745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.475745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.101864 (E_RNA)
where:
Base-Base interactions energy: -430.807
where: short stacking energy: -163.509
Base-Backbone interact. energy: -0.001
local terms energy: -157.405731
where:
bonds (distance) C4'-P energy: -25.773
bonds (distance) P-C4' energy: -25.259
flat angles C4'-P-C4' energy: -32.111
flat angles P-C4'-P energy: -24.629
tors. eta vs tors. theta energy: -49.634
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -600.109655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.109655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.348666 (E_RNA)
where:
Base-Base interactions energy: -434.759
where: short stacking energy: -162.641
Base-Backbone interact. energy: -0.430
local terms energy: -165.423100
where:
bonds (distance) C4'-P energy: -29.713
bonds (distance) P-C4' energy: -28.195
flat angles C4'-P-C4' energy: -36.354
flat angles P-C4'-P energy: -21.456
tors. eta vs tors. theta energy: -49.705
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -587.511129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.511129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.727134 (E_RNA)
where:
Base-Base interactions energy: -432.237
where: short stacking energy: -169.568
Base-Backbone interact. energy: -0.574
local terms energy: -154.916070
where:
bonds (distance) C4'-P energy: -24.769
bonds (distance) P-C4' energy: -26.784
flat angles C4'-P-C4' energy: -33.634
flat angles P-C4'-P energy: -20.510
tors. eta vs tors. theta energy: -49.219
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -566.944598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.944598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.011749 (E_RNA)
where:
Base-Base interactions energy: -416.281
where: short stacking energy: -153.613
Base-Backbone interact. energy: -0.002
local terms energy: -150.728509
where:
bonds (distance) C4'-P energy: -26.314
bonds (distance) P-C4' energy: -20.108
flat angles C4'-P-C4' energy: -34.173
flat angles P-C4'-P energy: -21.038
tors. eta vs tors. theta energy: -49.095
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -549.179009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.179009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.673977 (E_RNA)
where:
Base-Base interactions energy: -404.365
where: short stacking energy: -148.196
Base-Backbone interact. energy: 1.317
local terms energy: -146.626145
where:
bonds (distance) C4'-P energy: -23.064
bonds (distance) P-C4' energy: -24.198
flat angles C4'-P-C4' energy: -33.241
flat angles P-C4'-P energy: -27.241
tors. eta vs tors. theta energy: -38.882
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: 8, replica: 6
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -568.017338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.017338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.548181 (E_RNA)
where:
Base-Base interactions energy: -419.911
where: short stacking energy: -155.123
Base-Backbone interact. energy: -0.316
local terms energy: -148.321148
where:
bonds (distance) C4'-P energy: -23.704
bonds (distance) P-C4' energy: -31.710
flat angles C4'-P-C4' energy: -25.227
flat angles P-C4'-P energy: -22.153
tors. eta vs tors. theta energy: -45.527
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -554.400794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.400794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.881805 (E_RNA)
where:
Base-Base interactions energy: -422.188
where: short stacking energy: -158.374
Base-Backbone interact. energy: -0.001
local terms energy: -132.692607
where:
bonds (distance) C4'-P energy: -20.129
bonds (distance) P-C4' energy: -14.471
flat angles C4'-P-C4' energy: -29.813
flat angles P-C4'-P energy: -19.685
tors. eta vs tors. theta energy: -48.595
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: 10, replica: 7
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -503.355207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.355207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.127202 (E_RNA)
where:
Base-Base interactions energy: -383.935
where: short stacking energy: -146.844
Base-Backbone interact. energy: -2.050
local terms energy: -122.142075
where:
bonds (distance) C4'-P energy: -25.641
bonds (distance) P-C4' energy: -17.244
flat angles C4'-P-C4' energy: -23.730
flat angles P-C4'-P energy: -19.790
tors. eta vs tors. theta energy: -35.737
Dist. restrs. and SS energy: 4.772 (S_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: -607.500313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.500313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.687674 (E_RNA)
where:
Base-Base interactions energy: -449.819
where: short stacking energy: -169.595
Base-Backbone interact. energy: -0.003
local terms energy: -157.958489
where:
bonds (distance) C4'-P energy: -26.781
bonds (distance) P-C4' energy: -28.029
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -23.784
tors. eta vs tors. theta energy: -49.803
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -596.957732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.957732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.981371 (E_RNA)
where:
Base-Base interactions energy: -442.525
where: short stacking energy: -165.116
Base-Backbone interact. energy: -0.217
local terms energy: -154.239057
where:
bonds (distance) C4'-P energy: -22.147
bonds (distance) P-C4' energy: -27.340
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -23.332
tors. eta vs tors. theta energy: -49.058
Dist. restrs. and SS energy: 0.024 (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: 2
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -581.979108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.979108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.386844 (E_RNA)
where:
Base-Base interactions energy: -433.245
where: short stacking energy: -167.108
Base-Backbone interact. energy: -0.002
local terms energy: -151.266712
where:
bonds (distance) C4'-P energy: -24.293
bonds (distance) P-C4' energy: -27.066
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -22.126
tors. eta vs tors. theta energy: -48.353
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -590.855762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.855762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.060116 (E_RNA)
where:
Base-Base interactions energy: -432.191
where: short stacking energy: -166.922
Base-Backbone interact. energy: -0.009
local terms energy: -158.860109
where:
bonds (distance) C4'-P energy: -27.981
bonds (distance) P-C4' energy: -24.086
flat angles C4'-P-C4' energy: -34.212
flat angles P-C4'-P energy: -22.899
tors. eta vs tors. theta energy: -49.682
Dist. restrs. and SS energy: 0.204 (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: 9
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -571.943879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.943879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.502650 (E_RNA)
where:
Base-Base interactions energy: -421.734
where: short stacking energy: -164.282
Base-Backbone interact. energy: -0.673
local terms energy: -150.095839
where:
bonds (distance) C4'-P energy: -21.441
bonds (distance) P-C4' energy: -29.757
flat angles C4'-P-C4' energy: -28.302
flat angles P-C4'-P energy: -20.094
tors. eta vs tors. theta energy: -50.502
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: 5
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -580.700596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.700596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.050141 (E_RNA)
where:
Base-Base interactions energy: -420.137
where: short stacking energy: -161.983
Base-Backbone interact. energy: -0.085
local terms energy: -161.291771
where:
bonds (distance) C4'-P energy: -29.737
bonds (distance) P-C4' energy: -30.980
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -18.709
tors. eta vs tors. theta energy: -51.809
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -537.337448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.337448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.357434 (E_RNA)
where:
Base-Base interactions energy: -391.724
where: short stacking energy: -147.211
Base-Backbone interact. energy: -1.471
local terms energy: -145.162352
where:
bonds (distance) C4'-P energy: -25.174
bonds (distance) P-C4' energy: -31.016
flat angles C4'-P-C4' energy: -28.919
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -40.809
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: 8, replica: 6
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -561.764395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.764395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.899413 (E_RNA)
where:
Base-Base interactions energy: -417.930
where: short stacking energy: -159.319
Base-Backbone interact. energy: -0.002
local terms energy: -143.967603
where:
bonds (distance) C4'-P energy: -19.735
bonds (distance) P-C4' energy: -32.567
flat angles C4'-P-C4' energy: -24.667
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -46.411
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -552.132018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.132018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.065954 (E_RNA)
where:
Base-Base interactions energy: -414.266
where: short stacking energy: -160.666
Base-Backbone interact. energy: -0.001
local terms energy: -138.799199
where:
bonds (distance) C4'-P energy: -19.190
bonds (distance) P-C4' energy: -22.291
flat angles C4'-P-C4' energy: -25.846
flat angles P-C4'-P energy: -22.541
tors. eta vs tors. theta energy: -48.931
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -494.283542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.283542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.776650 (E_RNA)
where:
Base-Base interactions energy: -366.523
where: short stacking energy: -135.185
Base-Backbone interact. energy: 1.425
local terms energy: -131.678738
where:
bonds (distance) C4'-P energy: -24.599
bonds (distance) P-C4' energy: -28.121
flat angles C4'-P-C4' energy: -24.800
flat angles P-C4'-P energy: -17.989
tors. eta vs tors. theta energy: -36.169
Dist. restrs. and SS energy: 2.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -608.558270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.558270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.703075 (E_RNA)
where:
Base-Base interactions energy: -444.731
where: short stacking energy: -169.840
Base-Backbone interact. energy: -0.003
local terms energy: -163.969027
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -30.367
flat angles C4'-P-C4' energy: -35.486
flat angles P-C4'-P energy: -21.477
tors. eta vs tors. theta energy: -50.454
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -609.504290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.504290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.953120 (E_RNA)
where:
Base-Base interactions energy: -451.441
where: short stacking energy: -173.801
Base-Backbone interact. energy: -0.575
local terms energy: -158.219920
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -24.511
flat angles C4'-P-C4' energy: -35.162
flat angles P-C4'-P energy: -23.279
tors. eta vs tors. theta energy: -49.033
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -595.903805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.903805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.075477 (E_RNA)
where:
Base-Base interactions energy: -439.388
where: short stacking energy: -171.245
Base-Backbone interact. energy: -0.001
local terms energy: -158.064037
where:
bonds (distance) C4'-P energy: -26.100
bonds (distance) P-C4' energy: -26.872
flat angles C4'-P-C4' energy: -31.084
flat angles P-C4'-P energy: -23.587
tors. eta vs tors. theta energy: -50.421
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -587.654440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.654440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.911246 (E_RNA)
where:
Base-Base interactions energy: -436.812
where: short stacking energy: -169.252
Base-Backbone interact. energy: -0.004
local terms energy: -151.095154
where:
bonds (distance) C4'-P energy: -24.807
bonds (distance) P-C4' energy: -26.797
flat angles C4'-P-C4' energy: -30.131
flat angles P-C4'-P energy: -19.672
tors. eta vs tors. theta energy: -49.689
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -586.700752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.700752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.251204 (E_RNA)
where:
Base-Base interactions energy: -435.415
where: short stacking energy: -166.944
Base-Backbone interact. energy: -0.244
local terms energy: -153.419778
where:
bonds (distance) C4'-P energy: -25.159
bonds (distance) P-C4' energy: -26.164
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -20.878
tors. eta vs tors. theta energy: -50.451
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -572.024966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.024966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.945287 (E_RNA)
where:
Base-Base interactions energy: -427.772
where: short stacking energy: -164.478
Base-Backbone interact. energy: -0.001
local terms energy: -145.172058
where:
bonds (distance) C4'-P energy: -27.361
bonds (distance) P-C4' energy: -19.855
flat angles C4'-P-C4' energy: -29.663
flat angles P-C4'-P energy: -21.024
tors. eta vs tors. theta energy: -47.269
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -564.391086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.391086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.740847 (E_RNA)
where:
Base-Base interactions energy: -420.673
where: short stacking energy: -157.044
Base-Backbone interact. energy: -0.001
local terms energy: -144.066527
where:
bonds (distance) C4'-P energy: -27.348
bonds (distance) P-C4' energy: -21.521
flat angles C4'-P-C4' energy: -27.004
flat angles P-C4'-P energy: -20.175
tors. eta vs tors. theta energy: -48.018
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: 8, replica: 4
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -523.973664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.973664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.277206 (E_RNA)
where:
Base-Base interactions energy: -391.917
where: short stacking energy: -132.331
Base-Backbone interact. energy: 0.191
local terms energy: -132.551184
where:
bonds (distance) C4'-P energy: -17.209
bonds (distance) P-C4' energy: -22.565
flat angles C4'-P-C4' energy: -31.143
flat angles P-C4'-P energy: -22.948
tors. eta vs tors. theta energy: -38.686
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -508.316063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.316063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.558864 (E_RNA)
where:
Base-Base interactions energy: -383.904
where: short stacking energy: -139.174
Base-Backbone interact. energy: -1.228
local terms energy: -125.427026
where:
bonds (distance) C4'-P energy: -20.074
bonds (distance) P-C4' energy: -25.210
flat angles C4'-P-C4' energy: -27.736
flat angles P-C4'-P energy: -16.164
tors. eta vs tors. theta energy: -36.243
Dist. restrs. and SS energy: 2.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -559.366919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.366919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.562110 (E_RNA)
where:
Base-Base interactions energy: -416.013
where: short stacking energy: -157.267
Base-Backbone interact. energy: -0.001
local terms energy: -143.548332
where:
bonds (distance) C4'-P energy: -23.487
bonds (distance) P-C4' energy: -24.826
flat angles C4'-P-C4' energy: -26.455
flat angles P-C4'-P energy: -19.828
tors. eta vs tors. theta energy: -48.953
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -600.880085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.880085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.043493 (E_RNA)
where:
Base-Base interactions energy: -449.291
where: short stacking energy: -172.896
Base-Backbone interact. energy: -0.001
local terms energy: -151.751655
where:
bonds (distance) C4'-P energy: -23.441
bonds (distance) P-C4' energy: -22.005
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -23.138
tors. eta vs tors. theta energy: -49.582
Dist. restrs. and SS energy: 0.163 (S_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: 381
Temperature: 0.950000
Total energy: -601.828145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.828145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.023788 (E_RNA)
where:
Base-Base interactions energy: -440.876
where: short stacking energy: -165.512
Base-Backbone interact. energy: -0.006
local terms energy: -161.458744
where:
bonds (distance) C4'-P energy: -23.185
bonds (distance) P-C4' energy: -28.187
flat angles C4'-P-C4' energy: -35.496
flat angles P-C4'-P energy: -24.729
tors. eta vs tors. theta energy: -49.862
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -593.258729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.258729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.713700 (E_RNA)
where:
Base-Base interactions energy: -444.409
where: short stacking energy: -171.255
Base-Backbone interact. energy: -0.000
local terms energy: -150.487473
where:
bonds (distance) C4'-P energy: -27.920
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -27.004
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -47.722
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -587.895688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.895688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.123087 (E_RNA)
where:
Base-Base interactions energy: -428.963
where: short stacking energy: -161.831
Base-Backbone interact. energy: -0.001
local terms energy: -159.158748
where:
bonds (distance) C4'-P energy: -31.289
bonds (distance) P-C4' energy: -26.461
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -20.903
tors. eta vs tors. theta energy: -49.855
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -584.727921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.727921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.914946 (E_RNA)
where:
Base-Base interactions energy: -430.643
where: short stacking energy: -159.526
Base-Backbone interact. energy: -0.404
local terms energy: -155.132150
where:
bonds (distance) C4'-P energy: -25.381
bonds (distance) P-C4' energy: -30.529
flat angles C4'-P-C4' energy: -34.907
flat angles P-C4'-P energy: -16.255
tors. eta vs tors. theta energy: -48.060
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -578.676360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.676360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.036126 (E_RNA)
where:
Base-Base interactions energy: -427.070
where: short stacking energy: -164.209
Base-Backbone interact. energy: -0.041
local terms energy: -151.924706
where:
bonds (distance) C4'-P energy: -25.373
bonds (distance) P-C4' energy: -21.586
flat angles C4'-P-C4' energy: -31.701
flat angles P-C4'-P energy: -23.150
tors. eta vs tors. theta energy: -50.115
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: 7, replica: 9
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -575.219139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.219139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.718978 (E_RNA)
where:
Base-Base interactions energy: -423.768
where: short stacking energy: -159.891
Base-Backbone interact. energy: -0.280
local terms energy: -151.791600
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -25.997
flat angles C4'-P-C4' energy: -30.582
flat angles P-C4'-P energy: -24.821
tors. eta vs tors. theta energy: -47.717
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -534.903547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.903547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.694974 (E_RNA)
where:
Base-Base interactions energy: -402.936
where: short stacking energy: -152.462
Base-Backbone interact. energy: 2.073
local terms energy: -134.831747
where:
bonds (distance) C4'-P energy: -15.797
bonds (distance) P-C4' energy: -27.711
flat angles C4'-P-C4' energy: -34.457
flat angles P-C4'-P energy: -18.836
tors. eta vs tors. theta energy: -38.030
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: 7
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -505.981028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.981028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.124199 (E_RNA)
where:
Base-Base interactions energy: -383.620
where: short stacking energy: -140.778
Base-Backbone interact. energy: -0.722
local terms energy: -122.782454
where:
bonds (distance) C4'-P energy: -10.576
bonds (distance) P-C4' energy: -27.893
flat angles C4'-P-C4' energy: -28.175
flat angles P-C4'-P energy: -17.882
tors. eta vs tors. theta energy: -38.256
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: 10, replica: 1
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -550.653361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.653361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.378568 (E_RNA)
where:
Base-Base interactions energy: -414.360
where: short stacking energy: -157.536
Base-Backbone interact. energy: -0.004
local terms energy: -137.014733
where:
bonds (distance) C4'-P energy: -23.984
bonds (distance) P-C4' energy: -29.074
flat angles C4'-P-C4' energy: -16.772
flat angles P-C4'-P energy: -19.141
tors. eta vs tors. theta energy: -48.044
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: 1, replica: 10
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -619.882387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.882387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.009726 (E_RNA)
where:
Base-Base interactions energy: -457.742
where: short stacking energy: -173.549
Base-Backbone interact. energy: -0.000
local terms energy: -162.267649
where:
bonds (distance) C4'-P energy: -23.682
bonds (distance) P-C4' energy: -28.067
flat angles C4'-P-C4' energy: -34.713
flat angles P-C4'-P energy: -23.550
tors. eta vs tors. theta energy: -52.257
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -597.734625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.734625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.959808 (E_RNA)
where:
Base-Base interactions energy: -444.533
where: short stacking energy: -171.363
Base-Backbone interact. energy: -0.000
local terms energy: -153.426418
where:
bonds (distance) C4'-P energy: -22.832
bonds (distance) P-C4' energy: -27.847
flat angles C4'-P-C4' energy: -32.255
flat angles P-C4'-P energy: -23.732
tors. eta vs tors. theta energy: -46.761
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -597.920129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.920129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.212169 (E_RNA)
where:
Base-Base interactions energy: -446.349
where: short stacking energy: -174.638
Base-Backbone interact. energy: -0.402
local terms energy: -152.898874
where:
bonds (distance) C4'-P energy: -24.123
bonds (distance) P-C4' energy: -26.740
flat angles C4'-P-C4' energy: -31.360
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -50.017
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -587.868204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.868204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.290168 (E_RNA)
where:
Base-Base interactions energy: -432.704
where: short stacking energy: -165.145
Base-Backbone interact. energy: -0.240
local terms energy: -155.346538
where:
bonds (distance) C4'-P energy: -26.338
bonds (distance) P-C4' energy: -30.752
flat angles C4'-P-C4' energy: -28.588
flat angles P-C4'-P energy: -20.668
tors. eta vs tors. theta energy: -49.001
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: 5, replica: 6
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -584.763929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.763929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.859492 (E_RNA)
where:
Base-Base interactions energy: -431.007
where: short stacking energy: -165.781
Base-Backbone interact. energy: -0.000
local terms energy: -153.851826
where:
bonds (distance) C4'-P energy: -27.473
bonds (distance) P-C4' energy: -21.280
flat angles C4'-P-C4' energy: -32.886
flat angles P-C4'-P energy: -24.217
tors. eta vs tors. theta energy: -47.996
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -580.021057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.021057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.320488 (E_RNA)
where:
Base-Base interactions energy: -429.432
where: short stacking energy: -159.731
Base-Backbone interact. energy: -0.005
local terms energy: -150.883443
where:
bonds (distance) C4'-P energy: -26.963
bonds (distance) P-C4' energy: -24.933
flat angles C4'-P-C4' energy: -27.289
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -48.226
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: 7, replica: 9
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -576.200989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.200989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.363856 (E_RNA)
where:
Base-Base interactions energy: -426.873
where: short stacking energy: -161.542
Base-Backbone interact. energy: -0.001
local terms energy: -150.156948
where:
bonds (distance) C4'-P energy: -24.307
bonds (distance) P-C4' energy: -22.914
flat angles C4'-P-C4' energy: -31.047
flat angles P-C4'-P energy: -21.137
tors. eta vs tors. theta energy: -50.752
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -522.936725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.936725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.326339 (E_RNA)
where:
Base-Base interactions energy: -388.170
where: short stacking energy: -145.428
Base-Backbone interact. energy: 0.173
local terms energy: -135.329311
where:
bonds (distance) C4'-P energy: -20.100
bonds (distance) P-C4' energy: -24.677
flat angles C4'-P-C4' energy: -24.289
flat angles P-C4'-P energy: -25.612
tors. eta vs tors. theta energy: -40.651
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: 9, replica: 1
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -569.816802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.816802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.109273 (E_RNA)
where:
Base-Base interactions energy: -423.955
where: short stacking energy: -168.391
Base-Backbone interact. energy: -0.003
local terms energy: -146.150411
where:
bonds (distance) C4'-P energy: -17.149
bonds (distance) P-C4' energy: -27.396
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -22.585
tors. eta vs tors. theta energy: -50.173
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -468.089469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.089469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.572809 (E_RNA)
where:
Base-Base interactions energy: -358.544
where: short stacking energy: -131.855
Base-Backbone interact. energy: -1.124
local terms energy: -110.904591
where:
bonds (distance) C4'-P energy: -9.307
bonds (distance) P-C4' energy: -20.261
flat angles C4'-P-C4' energy: -25.541
flat angles P-C4'-P energy: -19.388
tors. eta vs tors. theta energy: -36.406
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: 1, replica: 10
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -619.864705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.864705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.892565 (E_RNA)
where:
Base-Base interactions energy: -450.440
where: short stacking energy: -172.726
Base-Backbone interact. energy: -0.041
local terms energy: -169.411681
where:
bonds (distance) C4'-P energy: -27.729
bonds (distance) P-C4' energy: -29.559
flat angles C4'-P-C4' energy: -34.250
flat angles P-C4'-P energy: -26.567
tors. eta vs tors. theta energy: -51.307
Dist. restrs. and SS energy: 0.028 (S_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: 383
Temperature: 0.950000
Total energy: -605.277037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.277037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.340489 (E_RNA)
where:
Base-Base interactions energy: -447.219
where: short stacking energy: -171.350
Base-Backbone interact. energy: -0.001
local terms energy: -158.350680
where:
bonds (distance) C4'-P energy: -19.122
bonds (distance) P-C4' energy: -28.079
flat angles C4'-P-C4' energy: -33.200
flat angles P-C4'-P energy: -27.219
tors. eta vs tors. theta energy: -50.731
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -591.353885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.353885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.813321 (E_RNA)
where:
Base-Base interactions energy: -434.444
where: short stacking energy: -166.042
Base-Backbone interact. energy: -0.005
local terms energy: -157.365023
where:
bonds (distance) C4'-P energy: -26.454
bonds (distance) P-C4' energy: -28.849
flat angles C4'-P-C4' energy: -30.412
flat angles P-C4'-P energy: -24.229
tors. eta vs tors. theta energy: -47.421
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: 6
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -600.285506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.285506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.524664 (E_RNA)
where:
Base-Base interactions energy: -431.944
where: short stacking energy: -166.902
Base-Backbone interact. energy: -0.000
local terms energy: -168.579939
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -29.612
flat angles C4'-P-C4' energy: -35.784
flat angles P-C4'-P energy: -25.524
tors. eta vs tors. theta energy: -49.451
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -587.107754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.107754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.299365 (E_RNA)
where:
Base-Base interactions energy: -438.038
where: short stacking energy: -165.023
Base-Backbone interact. energy: -0.001
local terms energy: -149.259584
where:
bonds (distance) C4'-P energy: -26.421
bonds (distance) P-C4' energy: -22.187
flat angles C4'-P-C4' energy: -30.593
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -46.984
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -578.215132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.215132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.516366 (E_RNA)
where:
Base-Base interactions energy: -430.879
where: short stacking energy: -163.464
Base-Backbone interact. energy: -0.015
local terms energy: -147.880840
where:
bonds (distance) C4'-P energy: -23.175
bonds (distance) P-C4' energy: -20.933
flat angles C4'-P-C4' energy: -33.583
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -49.453
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -571.207794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.207794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.748829 (E_RNA)
where:
Base-Base interactions energy: -418.118
where: short stacking energy: -156.641
Base-Backbone interact. energy: -0.002
local terms energy: -153.629431
where:
bonds (distance) C4'-P energy: -24.702
bonds (distance) P-C4' energy: -28.465
flat angles C4'-P-C4' energy: -27.125
flat angles P-C4'-P energy: -23.465
tors. eta vs tors. theta energy: -49.872
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: 1
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -569.918860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.918860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.060261 (E_RNA)
where:
Base-Base interactions energy: -427.266
where: short stacking energy: -160.700
Base-Backbone interact. energy: -0.001
local terms energy: -142.793100
where:
bonds (distance) C4'-P energy: -19.607
bonds (distance) P-C4' energy: -22.874
flat angles C4'-P-C4' energy: -30.966
flat angles P-C4'-P energy: -20.243
tors. eta vs tors. theta energy: -49.103
Dist. restrs. and SS energy: 0.141 (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: 4
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -504.427151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.427151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.223277 (E_RNA)
where:
Base-Base interactions energy: -391.500
where: short stacking energy: -138.961
Base-Backbone interact. energy: -0.162
local terms energy: -113.560605
where:
bonds (distance) C4'-P energy: -20.229
bonds (distance) P-C4' energy: -25.596
flat angles C4'-P-C4' energy: -23.825
flat angles P-C4'-P energy: -6.770
tors. eta vs tors. theta energy: -37.141
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -491.446003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.446003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.615854 (E_RNA)
where:
Base-Base interactions energy: -366.265
where: short stacking energy: -128.955
Base-Backbone interact. energy: -1.028
local terms energy: -125.322693
where:
bonds (distance) C4'-P energy: -22.714
bonds (distance) P-C4' energy: -25.968
flat angles C4'-P-C4' energy: -26.020
flat angles P-C4'-P energy: -15.158
tors. eta vs tors. theta energy: -35.462
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: 1, replica: 2
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -607.165520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.165520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.380278 (E_RNA)
where:
Base-Base interactions energy: -446.645
where: short stacking energy: -169.182
Base-Backbone interact. energy: -0.004
local terms energy: -160.730730
where:
bonds (distance) C4'-P energy: -29.283
bonds (distance) P-C4' energy: -26.591
flat angles C4'-P-C4' energy: -33.773
flat angles P-C4'-P energy: -21.009
tors. eta vs tors. theta energy: -50.074
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -607.610015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.610015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.048729 (E_RNA)
where:
Base-Base interactions energy: -436.832
where: short stacking energy: -167.015
Base-Backbone interact. energy: -0.001
local terms energy: -171.215926
where:
bonds (distance) C4'-P energy: -31.475
bonds (distance) P-C4' energy: -28.131
flat angles C4'-P-C4' energy: -32.134
flat angles P-C4'-P energy: -26.538
tors. eta vs tors. theta energy: -52.938
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: 3, replica: 6
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -597.841917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.841917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.075153 (E_RNA)
where:
Base-Base interactions energy: -444.019
where: short stacking energy: -169.337
Base-Backbone interact. energy: -0.280
local terms energy: -153.775816
where:
bonds (distance) C4'-P energy: -23.461
bonds (distance) P-C4' energy: -32.656
flat angles C4'-P-C4' energy: -27.871
flat angles P-C4'-P energy: -20.014
tors. eta vs tors. theta energy: -49.774
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -585.169167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.169167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.445372 (E_RNA)
where:
Base-Base interactions energy: -432.231
where: short stacking energy: -167.370
Base-Backbone interact. energy: -0.001
local terms energy: -153.214140
where:
bonds (distance) C4'-P energy: -27.031
bonds (distance) P-C4' energy: -24.131
flat angles C4'-P-C4' energy: -30.391
flat angles P-C4'-P energy: -22.189
tors. eta vs tors. theta energy: -49.472
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -579.083494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.083494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.510105 (E_RNA)
where:
Base-Base interactions energy: -424.510
where: short stacking energy: -161.967
Base-Backbone interact. energy: -0.218
local terms energy: -154.781714
where:
bonds (distance) C4'-P energy: -24.976
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -32.025
flat angles P-C4'-P energy: -19.145
tors. eta vs tors. theta energy: -49.250
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -580.204207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.204207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.463855 (E_RNA)
where:
Base-Base interactions energy: -427.713
where: short stacking energy: -164.510
Base-Backbone interact. energy: -0.000
local terms energy: -153.541099
where:
bonds (distance) C4'-P energy: -25.381
bonds (distance) P-C4' energy: -25.721
flat angles C4'-P-C4' energy: -31.372
flat angles P-C4'-P energy: -22.056
tors. eta vs tors. theta energy: -49.011
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -572.942754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.942754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.204846 (E_RNA)
where:
Base-Base interactions energy: -423.737
where: short stacking energy: -159.411
Base-Backbone interact. energy: -0.001
local terms energy: -149.467001
where:
bonds (distance) C4'-P energy: -25.990
bonds (distance) P-C4' energy: -23.693
flat angles C4'-P-C4' energy: -28.537
flat angles P-C4'-P energy: -22.044
tors. eta vs tors. theta energy: -49.202
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: 8, replica: 9
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -553.243475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.243475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.956378 (E_RNA)
where:
Base-Base interactions energy: -410.159
where: short stacking energy: -154.198
Base-Backbone interact. energy: -0.123
local terms energy: -145.368932
where:
bonds (distance) C4'-P energy: -23.060
bonds (distance) P-C4' energy: -23.973
flat angles C4'-P-C4' energy: -28.779
flat angles P-C4'-P energy: -20.599
tors. eta vs tors. theta energy: -48.958
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -509.439020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.439020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.658035 (E_RNA)
where:
Base-Base interactions energy: -386.281
where: short stacking energy: -139.280
Base-Backbone interact. energy: -0.341
local terms energy: -126.035617
where:
bonds (distance) C4'-P energy: -16.748
bonds (distance) P-C4' energy: -23.609
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -36.581
Dist. restrs. and SS energy: 3.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -485.108404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.108404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.871009 (E_RNA)
where:
Base-Base interactions energy: -366.484
where: short stacking energy: -128.982
Base-Backbone interact. energy: 2.898
local terms energy: -126.285479
where:
bonds (distance) C4'-P energy: -24.093
bonds (distance) P-C4' energy: -22.615
flat angles C4'-P-C4' energy: -23.024
flat angles P-C4'-P energy: -18.657
tors. eta vs tors. theta energy: -37.896
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: 1, replica: 2
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -602.320646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.320646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.393354 (E_RNA)
where:
Base-Base interactions energy: -441.866
where: short stacking energy: -166.044
Base-Backbone interact. energy: -0.291
local terms energy: -160.236328
where:
bonds (distance) C4'-P energy: -27.373
bonds (distance) P-C4' energy: -29.144
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -24.357
tors. eta vs tors. theta energy: -48.321
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -607.812360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.812360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.993580 (E_RNA)
where:
Base-Base interactions energy: -445.595
where: short stacking energy: -172.764
Base-Backbone interact. energy: -0.000
local terms energy: -162.398191
where:
bonds (distance) C4'-P energy: -23.514
bonds (distance) P-C4' energy: -30.651
flat angles C4'-P-C4' energy: -36.234
flat angles P-C4'-P energy: -23.433
tors. eta vs tors. theta energy: -48.567
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -599.755515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.755515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.812360 (E_RNA)
where:
Base-Base interactions energy: -438.433
where: short stacking energy: -166.914
Base-Backbone interact. energy: -0.003
local terms energy: -161.376561
where:
bonds (distance) C4'-P energy: -32.009
bonds (distance) P-C4' energy: -18.107
flat angles C4'-P-C4' energy: -32.037
flat angles P-C4'-P energy: -28.228
tors. eta vs tors. theta energy: -50.996
Dist. restrs. and SS energy: 0.057 (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: 5
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -586.515313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.515313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.844945 (E_RNA)
where:
Base-Base interactions energy: -431.630
where: short stacking energy: -167.558
Base-Backbone interact. energy: -0.015
local terms energy: -156.410401
where:
bonds (distance) C4'-P energy: -26.625
bonds (distance) P-C4' energy: -21.611
flat angles C4'-P-C4' energy: -33.286
flat angles P-C4'-P energy: -24.735
tors. eta vs tors. theta energy: -50.153
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -586.092603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.092603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.252700 (E_RNA)
where:
Base-Base interactions energy: -430.775
where: short stacking energy: -160.414
Base-Backbone interact. energy: -0.002
local terms energy: -155.475396
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -31.138
flat angles C4'-P-C4' energy: -29.978
flat angles P-C4'-P energy: -17.414
tors. eta vs tors. theta energy: -50.092
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -580.648333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.648333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.922098 (E_RNA)
where:
Base-Base interactions energy: -432.748
where: short stacking energy: -164.731
Base-Backbone interact. energy: -0.001
local terms energy: -148.173024
where:
bonds (distance) C4'-P energy: -20.130
bonds (distance) P-C4' energy: -22.382
flat angles C4'-P-C4' energy: -32.921
flat angles P-C4'-P energy: -22.389
tors. eta vs tors. theta energy: -50.351
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -564.135410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.135410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.628207 (E_RNA)
where:
Base-Base interactions energy: -421.077
where: short stacking energy: -156.662
Base-Backbone interact. energy: -0.219
local terms energy: -144.016462
where:
bonds (distance) C4'-P energy: -20.018
bonds (distance) P-C4' energy: -25.453
flat angles C4'-P-C4' energy: -30.532
flat angles P-C4'-P energy: -17.585
tors. eta vs tors. theta energy: -50.427
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -510.978893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.978893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.764548 (E_RNA)
where:
Base-Base interactions energy: -374.892
where: short stacking energy: -130.242
Base-Backbone interact. energy: -0.345
local terms energy: -136.527450
where:
bonds (distance) C4'-P energy: -27.634
bonds (distance) P-C4' energy: -26.938
flat angles C4'-P-C4' energy: -27.149
flat angles P-C4'-P energy: -19.710
tors. eta vs tors. theta energy: -35.096
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: 9, replica: 9
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -558.057895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.057895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.723883 (E_RNA)
where:
Base-Base interactions energy: -421.544
where: short stacking energy: -164.090
Base-Backbone interact. energy: -0.005
local terms energy: -137.194821
where:
bonds (distance) C4'-P energy: -19.669
bonds (distance) P-C4' energy: -21.250
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -18.371
tors. eta vs tors. theta energy: -48.194
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -502.008026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.008026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.077590 (E_RNA)
where:
Base-Base interactions energy: -378.751
where: short stacking energy: -135.734
Base-Backbone interact. energy: 7.096
local terms energy: -132.422273
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -27.623
flat angles C4'-P-C4' energy: -27.012
flat angles P-C4'-P energy: -21.203
tors. eta vs tors. theta energy: -39.795
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: 1, replica: 2
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -605.403878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.403878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.627656 (E_RNA)
where:
Base-Base interactions energy: -445.518
where: short stacking energy: -176.959
Base-Backbone interact. energy: -0.043
local terms energy: -160.139827
where:
bonds (distance) C4'-P energy: -24.794
bonds (distance) P-C4' energy: -32.343
flat angles C4'-P-C4' energy: -35.552
flat angles P-C4'-P energy: -16.770
tors. eta vs tors. theta energy: -50.680
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -611.667444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.667444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.730774 (E_RNA)
where:
Base-Base interactions energy: -443.017
where: short stacking energy: -168.201
Base-Backbone interact. energy: -0.001
local terms energy: -168.712995
where:
bonds (distance) C4'-P energy: -29.482
bonds (distance) P-C4' energy: -33.755
flat angles C4'-P-C4' energy: -32.183
flat angles P-C4'-P energy: -24.873
tors. eta vs tors. theta energy: -48.419
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -605.241020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.241020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.685035 (E_RNA)
where:
Base-Base interactions energy: -446.214
where: short stacking energy: -171.480
Base-Backbone interact. energy: -0.280
local terms energy: -159.191952
where:
bonds (distance) C4'-P energy: -24.827
bonds (distance) P-C4' energy: -26.884
flat angles C4'-P-C4' energy: -33.426
flat angles P-C4'-P energy: -24.246
tors. eta vs tors. theta energy: -49.809
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: 4, replica: 5
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -594.852759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.852759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.168249 (E_RNA)
where:
Base-Base interactions energy: -429.146
where: short stacking energy: -165.883
Base-Backbone interact. energy: -0.220
local terms energy: -165.802227
where:
bonds (distance) C4'-P energy: -31.922
bonds (distance) P-C4' energy: -32.644
flat angles C4'-P-C4' energy: -27.945
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -51.233
Dist. restrs. and SS energy: 0.315 (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: 1
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -593.658779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.658779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.811358 (E_RNA)
where:
Base-Base interactions energy: -436.497
where: short stacking energy: -171.464
Base-Backbone interact. energy: -0.280
local terms energy: -157.033723
where:
bonds (distance) C4'-P energy: -21.930
bonds (distance) P-C4' energy: -24.624
flat angles C4'-P-C4' energy: -32.936
flat angles P-C4'-P energy: -26.345
tors. eta vs tors. theta energy: -51.200
Dist. restrs. and SS energy: 0.153 (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: 8
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -577.665770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.665770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.953887 (E_RNA)
where:
Base-Base interactions energy: -421.197
where: short stacking energy: -160.979
Base-Backbone interact. energy: -0.029
local terms energy: -156.727484
where:
bonds (distance) C4'-P energy: -27.397
bonds (distance) P-C4' energy: -28.157
flat angles C4'-P-C4' energy: -28.082
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -51.257
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -580.685098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.685098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.134528 (E_RNA)
where:
Base-Base interactions energy: -427.621
where: short stacking energy: -159.027
Base-Backbone interact. energy: -0.167
local terms energy: -154.048411
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -29.273
flat angles C4'-P-C4' energy: -30.176
flat angles P-C4'-P energy: -18.095
tors. eta vs tors. theta energy: -50.271
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -502.625217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.625217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.173324 (E_RNA)
where:
Base-Base interactions energy: -370.887
where: short stacking energy: -140.846
Base-Backbone interact. energy: -1.108
local terms energy: -133.178245
where:
bonds (distance) C4'-P energy: -16.207
bonds (distance) P-C4' energy: -29.116
flat angles C4'-P-C4' energy: -33.002
flat angles P-C4'-P energy: -17.319
tors. eta vs tors. theta energy: -37.533
Dist. restrs. and SS energy: 2.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -575.371998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.371998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.297898 (E_RNA)
where:
Base-Base interactions energy: -425.284
where: short stacking energy: -163.503
Base-Backbone interact. energy: -0.001
local terms energy: -151.013581
where:
bonds (distance) C4'-P energy: -27.090
bonds (distance) P-C4' energy: -26.554
flat angles C4'-P-C4' energy: -26.262
flat angles P-C4'-P energy: -20.579
tors. eta vs tors. theta energy: -50.529
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: 10, replica: 4
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -500.672637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.672637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.311520 (E_RNA)
where:
Base-Base interactions energy: -392.977
where: short stacking energy: -144.645
Base-Backbone interact. energy: -0.879
local terms energy: -108.455215
where:
bonds (distance) C4'-P energy: -16.049
bonds (distance) P-C4' energy: -22.946
flat angles C4'-P-C4' energy: -17.641
flat angles P-C4'-P energy: -16.338
tors. eta vs tors. theta energy: -35.482
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: 2
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -594.345516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.345516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.445527 (E_RNA)
where:
Base-Base interactions energy: -436.182
where: short stacking energy: -165.143
Base-Backbone interact. energy: -0.001
local terms energy: -158.513042
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -27.425
flat angles C4'-P-C4' energy: -33.831
flat angles P-C4'-P energy: -19.309
tors. eta vs tors. theta energy: -49.532
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -604.488578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.488578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.695411 (E_RNA)
where:
Base-Base interactions energy: -442.961
where: short stacking energy: -165.939
Base-Backbone interact. energy: -0.000
local terms energy: -161.734184
where:
bonds (distance) C4'-P energy: -28.842
bonds (distance) P-C4' energy: -24.300
flat angles C4'-P-C4' energy: -32.158
flat angles P-C4'-P energy: -27.486
tors. eta vs tors. theta energy: -48.948
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -589.084356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.084356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.157238 (E_RNA)
where:
Base-Base interactions energy: -438.655
where: short stacking energy: -164.537
Base-Backbone interact. energy: -0.002
local terms energy: -150.500944
where:
bonds (distance) C4'-P energy: -19.536
bonds (distance) P-C4' energy: -25.429
flat angles C4'-P-C4' energy: -33.984
flat angles P-C4'-P energy: -23.262
tors. eta vs tors. theta energy: -48.290
Dist. restrs. and SS energy: 0.073 (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: 1
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -604.011847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.011847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.192003 (E_RNA)
where:
Base-Base interactions energy: -436.702
where: short stacking energy: -168.021
Base-Backbone interact. energy: -0.001
local terms energy: -167.488851
where:
bonds (distance) C4'-P energy: -30.077
bonds (distance) P-C4' energy: -27.332
flat angles C4'-P-C4' energy: -35.617
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -51.372
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -576.077471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.077471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.247341 (E_RNA)
where:
Base-Base interactions energy: -430.182
where: short stacking energy: -160.843
Base-Backbone interact. energy: -0.246
local terms energy: -145.819281
where:
bonds (distance) C4'-P energy: -23.328
bonds (distance) P-C4' energy: -24.771
flat angles C4'-P-C4' energy: -27.825
flat angles P-C4'-P energy: -25.651
tors. eta vs tors. theta energy: -44.244
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -585.651361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.651361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.889505 (E_RNA)
where:
Base-Base interactions energy: -428.571
where: short stacking energy: -162.213
Base-Backbone interact. energy: -0.290
local terms energy: -157.265116
where:
bonds (distance) C4'-P energy: -27.960
bonds (distance) P-C4' energy: -24.395
flat angles C4'-P-C4' energy: -31.543
flat angles P-C4'-P energy: -23.956
tors. eta vs tors. theta energy: -49.410
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -577.768197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.768197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.341568 (E_RNA)
where:
Base-Base interactions energy: -430.604
where: short stacking energy: -167.115
Base-Backbone interact. energy: -0.002
local terms energy: -147.736008
where:
bonds (distance) C4'-P energy: -25.321
bonds (distance) P-C4' energy: -26.504
flat angles C4'-P-C4' energy: -32.311
flat angles P-C4'-P energy: -15.883
tors. eta vs tors. theta energy: -47.717
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: 8, replica: 9
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -572.402739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.402739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.636868 (E_RNA)
where:
Base-Base interactions energy: -425.332
where: short stacking energy: -155.715
Base-Backbone interact. energy: -0.417
local terms energy: -148.050071
where:
bonds (distance) C4'-P energy: -21.026
bonds (distance) P-C4' energy: -28.819
flat angles C4'-P-C4' energy: -31.386
flat angles P-C4'-P energy: -16.535
tors. eta vs tors. theta energy: -50.284
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -495.334175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.334175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.981824 (E_RNA)
where:
Base-Base interactions energy: -383.240
where: short stacking energy: -135.278
Base-Backbone interact. energy: 0.806
local terms energy: -115.547432
where:
bonds (distance) C4'-P energy: -21.965
bonds (distance) P-C4' energy: -24.524
flat angles C4'-P-C4' energy: -23.598
flat angles P-C4'-P energy: -10.277
tors. eta vs tors. theta energy: -35.183
Dist. restrs. and SS energy: 2.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -511.923061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.923061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.196560 (E_RNA)
where:
Base-Base interactions energy: -394.673
where: short stacking energy: -146.488
Base-Backbone interact. energy: -1.010
local terms energy: -116.513328
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -19.529
flat angles C4'-P-C4' energy: -29.019
flat angles P-C4'-P energy: -15.236
tors. eta vs tors. theta energy: -35.300
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -611.766737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.766737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.895099 (E_RNA)
where:
Base-Base interactions energy: -453.199
where: short stacking energy: -173.161
Base-Backbone interact. energy: -0.000
local terms energy: -158.695290
where:
bonds (distance) C4'-P energy: -23.027
bonds (distance) P-C4' energy: -27.199
flat angles C4'-P-C4' energy: -33.712
flat angles P-C4'-P energy: -25.646
tors. eta vs tors. theta energy: -49.111
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -598.844783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.844783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.220581 (E_RNA)
where:
Base-Base interactions energy: -437.975
where: short stacking energy: -166.612
Base-Backbone interact. energy: -0.002
local terms energy: -161.243201
where:
bonds (distance) C4'-P energy: -25.903
bonds (distance) P-C4' energy: -27.472
flat angles C4'-P-C4' energy: -30.818
flat angles P-C4'-P energy: -28.542
tors. eta vs tors. theta energy: -48.508
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: 1
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -605.894087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.894087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.111902 (E_RNA)
where:
Base-Base interactions energy: -447.989
where: short stacking energy: -170.454
Base-Backbone interact. energy: -0.041
local terms energy: -158.081876
where:
bonds (distance) C4'-P energy: -27.904
bonds (distance) P-C4' energy: -26.726
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -24.337
tors. eta vs tors. theta energy: -49.836
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -590.468435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.468435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.569534 (E_RNA)
where:
Base-Base interactions energy: -434.985
where: short stacking energy: -166.768
Base-Backbone interact. energy: -0.165
local terms energy: -155.419424
where:
bonds (distance) C4'-P energy: -17.817
bonds (distance) P-C4' energy: -27.769
flat angles C4'-P-C4' energy: -32.785
flat angles P-C4'-P energy: -25.976
tors. eta vs tors. theta energy: -51.072
Dist. restrs. and SS energy: 0.101 (S_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: 388
Temperature: 1.100000
Total energy: -591.184852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.184852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.736757 (E_RNA)
where:
Base-Base interactions energy: -439.970
where: short stacking energy: -169.855
Base-Backbone interact. energy: -0.001
local terms energy: -153.512888
where:
bonds (distance) C4'-P energy: -24.309
bonds (distance) P-C4' energy: -26.042
flat angles C4'-P-C4' energy: -31.001
flat angles P-C4'-P energy: -22.167
tors. eta vs tors. theta energy: -49.994
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -576.887480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.887480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.087332 (E_RNA)
where:
Base-Base interactions energy: -420.368
where: short stacking energy: -157.728
Base-Backbone interact. energy: -0.137
local terms energy: -156.898911
where:
bonds (distance) C4'-P energy: -21.753
bonds (distance) P-C4' energy: -31.201
flat angles C4'-P-C4' energy: -31.408
flat angles P-C4'-P energy: -22.738
tors. eta vs tors. theta energy: -49.800
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -567.380214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.380214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.589482 (E_RNA)
where:
Base-Base interactions energy: -418.725
where: short stacking energy: -155.471
Base-Backbone interact. energy: -0.002
local terms energy: -148.862740
where:
bonds (distance) C4'-P energy: -21.739
bonds (distance) P-C4' energy: -29.020
flat angles C4'-P-C4' energy: -27.271
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -48.578
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -565.588069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.588069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.849995 (E_RNA)
where:
Base-Base interactions energy: -411.392
where: short stacking energy: -157.789
Base-Backbone interact. energy: -1.168
local terms energy: -153.290155
where:
bonds (distance) C4'-P energy: -22.487
bonds (distance) P-C4' energy: -30.222
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -20.042
tors. eta vs tors. theta energy: -49.175
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: 9, replica: 4
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -508.553234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.553234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.506886 (E_RNA)
where:
Base-Base interactions energy: -382.576
where: short stacking energy: -136.555
Base-Backbone interact. energy: -0.265
local terms energy: -126.666015
where:
bonds (distance) C4'-P energy: -21.481
bonds (distance) P-C4' energy: -28.790
flat angles C4'-P-C4' energy: -23.643
flat angles P-C4'-P energy: -14.244
tors. eta vs tors. theta energy: -38.508
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -466.977631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.977631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.183164 (E_RNA)
where:
Base-Base interactions energy: -354.103
where: short stacking energy: -135.097
Base-Backbone interact. energy: 0.342
local terms energy: -117.421913
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -20.944
flat angles C4'-P-C4' energy: -20.227
flat angles P-C4'-P energy: -16.528
tors. eta vs tors. theta energy: -38.016
Dist. restrs. and SS energy: 4.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -613.658833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.658833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.745976 (E_RNA)
where:
Base-Base interactions energy: -450.306
where: short stacking energy: -174.975
Base-Backbone interact. energy: -0.003
local terms energy: -165.267879
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -32.214
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -25.985
tors. eta vs tors. theta energy: -48.475
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -604.564223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.564223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.054261 (E_RNA)
where:
Base-Base interactions energy: -446.154
where: short stacking energy: -172.509
Base-Backbone interact. energy: -0.631
local terms energy: -158.268973
where:
bonds (distance) C4'-P energy: -27.134
bonds (distance) P-C4' energy: -24.621
flat angles C4'-P-C4' energy: -35.446
flat angles P-C4'-P energy: -19.951
tors. eta vs tors. theta energy: -51.117
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: 2
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -583.270704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.270704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.327980 (E_RNA)
where:
Base-Base interactions energy: -425.130
where: short stacking energy: -160.693
Base-Backbone interact. energy: -0.085
local terms energy: -158.979669
where:
bonds (distance) C4'-P energy: -28.681
bonds (distance) P-C4' energy: -28.785
flat angles C4'-P-C4' energy: -27.940
flat angles P-C4'-P energy: -25.434
tors. eta vs tors. theta energy: -48.140
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -590.667471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.667471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.171810 (E_RNA)
where:
Base-Base interactions energy: -431.287
where: short stacking energy: -163.542
Base-Backbone interact. energy: -0.001
local terms energy: -159.883852
where:
bonds (distance) C4'-P energy: -28.364
bonds (distance) P-C4' energy: -29.682
flat angles C4'-P-C4' energy: -31.488
flat angles P-C4'-P energy: -20.800
tors. eta vs tors. theta energy: -49.550
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -586.811536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.811536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.899957 (E_RNA)
where:
Base-Base interactions energy: -426.881
where: short stacking energy: -158.522
Base-Backbone interact. energy: -0.005
local terms energy: -160.014021
where:
bonds (distance) C4'-P energy: -23.192
bonds (distance) P-C4' energy: -26.934
flat angles C4'-P-C4' energy: -33.125
flat angles P-C4'-P energy: -25.358
tors. eta vs tors. theta energy: -51.406
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -586.204113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.204113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.532803 (E_RNA)
where:
Base-Base interactions energy: -432.429
where: short stacking energy: -161.648
Base-Backbone interact. energy: -0.002
local terms energy: -154.101209
where:
bonds (distance) C4'-P energy: -25.546
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -29.592
flat angles P-C4'-P energy: -20.586
tors. eta vs tors. theta energy: -51.357
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -560.175926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.175926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.307375 (E_RNA)
where:
Base-Base interactions energy: -431.425
where: short stacking energy: -164.593
Base-Backbone interact. energy: -0.005
local terms energy: -128.975406
where:
bonds (distance) C4'-P energy: -22.424
bonds (distance) P-C4' energy: -15.823
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -9.487
tors. eta vs tors. theta energy: -50.139
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -576.015470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.015470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.620045 (E_RNA)
where:
Base-Base interactions energy: -430.188
where: short stacking energy: -164.261
Base-Backbone interact. energy: -0.173
local terms energy: -146.259190
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -17.979
flat angles C4'-P-C4' energy: -34.050
flat angles P-C4'-P energy: -15.925
tors. eta vs tors. theta energy: -50.129
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: 4
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -521.194514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.194514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.185108 (E_RNA)
where:
Base-Base interactions energy: -400.154
where: short stacking energy: -153.399
Base-Backbone interact. energy: 2.634
local terms energy: -124.665225
where:
bonds (distance) C4'-P energy: -18.721
bonds (distance) P-C4' energy: -20.183
flat angles C4'-P-C4' energy: -27.824
flat angles P-C4'-P energy: -20.027
tors. eta vs tors. theta energy: -37.910
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -472.718422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.718422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.485544 (E_RNA)
where:
Base-Base interactions energy: -357.977
where: short stacking energy: -127.936
Base-Backbone interact. energy: 0.223
local terms energy: -117.732131
where:
bonds (distance) C4'-P energy: -21.862
bonds (distance) P-C4' energy: -21.895
flat angles C4'-P-C4' energy: -26.683
flat angles P-C4'-P energy: -14.407
tors. eta vs tors. theta energy: -32.885
Dist. restrs. and SS energy: 2.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -615.867328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.867328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.303821 (E_RNA)
where:
Base-Base interactions energy: -450.514
where: short stacking energy: -172.028
Base-Backbone interact. energy: -0.001
local terms energy: -167.026530
where:
bonds (distance) C4'-P energy: -28.435
bonds (distance) P-C4' energy: -26.634
flat angles C4'-P-C4' energy: -34.148
flat angles P-C4'-P energy: -26.903
tors. eta vs tors. theta energy: -50.906
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -605.658046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.658046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.920374 (E_RNA)
where:
Base-Base interactions energy: -436.587
where: short stacking energy: -162.664
Base-Backbone interact. energy: -0.000
local terms energy: -169.333754
where:
bonds (distance) C4'-P energy: -26.968
bonds (distance) P-C4' energy: -32.682
flat angles C4'-P-C4' energy: -34.214
flat angles P-C4'-P energy: -28.368
tors. eta vs tors. theta energy: -47.103
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: 3, replica: 6
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -596.921015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.921015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.592001 (E_RNA)
where:
Base-Base interactions energy: -434.456
where: short stacking energy: -166.967
Base-Backbone interact. energy: -0.001
local terms energy: -163.134514
where:
bonds (distance) C4'-P energy: -25.240
bonds (distance) P-C4' energy: -33.608
flat angles C4'-P-C4' energy: -32.639
flat angles P-C4'-P energy: -22.824
tors. eta vs tors. theta energy: -48.825
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: 390
Temperature: 1.050000
Total energy: -594.329511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.329511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.351386 (E_RNA)
where:
Base-Base interactions energy: -436.277
where: short stacking energy: -164.612
Base-Backbone interact. energy: -0.001
local terms energy: -160.862890
where:
bonds (distance) C4'-P energy: -22.178
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -35.554
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -50.866
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.789 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -584.248042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.248042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.500521 (E_RNA)
where:
Base-Base interactions energy: -430.261
where: short stacking energy: -166.700
Base-Backbone interact. energy: -0.125
local terms energy: -154.114884
where:
bonds (distance) C4'-P energy: -28.652
bonds (distance) P-C4' energy: -25.507
flat angles C4'-P-C4' energy: -29.739
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -48.305
Dist. restrs. and SS energy: 0.252 (S_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: 390
Temperature: 1.150000
Total energy: -588.055893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.055893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.570449 (E_RNA)
where:
Base-Base interactions energy: -429.753
where: short stacking energy: -161.853
Base-Backbone interact. energy: 0.421
local terms energy: -159.238690
where:
bonds (distance) C4'-P energy: -29.063
bonds (distance) P-C4' energy: -23.561
flat angles C4'-P-C4' energy: -32.331
flat angles P-C4'-P energy: -24.256
tors. eta vs tors. theta energy: -50.029
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: 8
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -582.155592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.155592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.295170 (E_RNA)
where:
Base-Base interactions energy: -432.305
where: short stacking energy: -161.271
Base-Backbone interact. energy: -0.003
local terms energy: -149.986588
where:
bonds (distance) C4'-P energy: -24.677
bonds (distance) P-C4' energy: -25.494
flat angles C4'-P-C4' energy: -30.009
flat angles P-C4'-P energy: -20.221
tors. eta vs tors. theta energy: -49.585
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -549.249219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.249219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.568621 (E_RNA)
where:
Base-Base interactions energy: -407.074
where: short stacking energy: -162.869
Base-Backbone interact. energy: -0.019
local terms energy: -142.474945
where:
bonds (distance) C4'-P energy: -20.079
bonds (distance) P-C4' energy: -26.052
flat angles C4'-P-C4' energy: -26.444
flat angles P-C4'-P energy: -21.181
tors. eta vs tors. theta energy: -48.719
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -477.795625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.795625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.514876 (E_RNA)
where:
Base-Base interactions energy: -342.805
where: short stacking energy: -126.930
Base-Backbone interact. energy: 2.111
local terms energy: -145.820607
where:
bonds (distance) C4'-P energy: -28.289
bonds (distance) P-C4' energy: -29.545
flat angles C4'-P-C4' energy: -30.185
flat angles P-C4'-P energy: -19.304
tors. eta vs tors. theta energy: -38.499
Dist. restrs. and SS energy: 8.719 (S_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: 390
Temperature: 1.350000
Total energy: -500.128193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.128193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.482502 (E_RNA)
where:
Base-Base interactions energy: -373.320
where: short stacking energy: -138.818
Base-Backbone interact. energy: -0.414
local terms energy: -136.748391
where:
bonds (distance) C4'-P energy: -24.296
bonds (distance) P-C4' energy: -28.253
flat angles C4'-P-C4' energy: -27.137
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -39.108
Dist. restrs. and SS energy: 10.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -620.201531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.201531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.529336 (E_RNA)
where:
Base-Base interactions energy: -448.776
where: short stacking energy: -170.905
Base-Backbone interact. energy: -0.000
local terms energy: -171.752992
where:
bonds (distance) C4'-P energy: -27.370
bonds (distance) P-C4' energy: -33.949
flat angles C4'-P-C4' energy: -34.033
flat angles P-C4'-P energy: -27.474
tors. eta vs tors. theta energy: -48.926
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -606.734032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.734032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.840888 (E_RNA)
where:
Base-Base interactions energy: -440.726
where: short stacking energy: -163.383
Base-Backbone interact. energy: -0.044
local terms energy: -166.071503
where:
bonds (distance) C4'-P energy: -26.652
bonds (distance) P-C4' energy: -32.840
flat angles C4'-P-C4' energy: -33.534
flat angles P-C4'-P energy: -23.779
tors. eta vs tors. theta energy: -49.266
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -602.980775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.980775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.168283 (E_RNA)
where:
Base-Base interactions energy: -439.139
where: short stacking energy: -170.265
Base-Backbone interact. energy: -0.127
local terms energy: -163.901359
where:
bonds (distance) C4'-P energy: -29.911
bonds (distance) P-C4' energy: -26.883
flat angles C4'-P-C4' energy: -31.876
flat angles P-C4'-P energy: -25.009
tors. eta vs tors. theta energy: -50.222
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -587.846044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.846044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.016883 (E_RNA)
where:
Base-Base interactions energy: -430.392
where: short stacking energy: -158.900
Base-Backbone interact. energy: -0.239
local terms energy: -157.386063
where:
bonds (distance) C4'-P energy: -27.856
bonds (distance) P-C4' energy: -26.532
flat angles C4'-P-C4' energy: -31.393
flat angles P-C4'-P energy: -24.125
tors. eta vs tors. theta energy: -47.480
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -585.759790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.759790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.104589 (E_RNA)
where:
Base-Base interactions energy: -432.728
where: short stacking energy: -164.139
Base-Backbone interact. energy: -0.000
local terms energy: -153.376107
where:
bonds (distance) C4'-P energy: -22.617
bonds (distance) P-C4' energy: -25.310
flat angles C4'-P-C4' energy: -33.897
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -49.465
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: 6, replica: 8
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -573.121307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.121307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.160359 (E_RNA)
where:
Base-Base interactions energy: -420.023
where: short stacking energy: -154.500
Base-Backbone interact. energy: -0.282
local terms energy: -152.854994
where:
bonds (distance) C4'-P energy: -20.212
bonds (distance) P-C4' energy: -25.985
flat angles C4'-P-C4' energy: -31.816
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -52.124
Dist. restrs. and SS energy: 0.039 (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: 3
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -571.248942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.248942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.486845 (E_RNA)
where:
Base-Base interactions energy: -418.210
where: short stacking energy: -167.440
Base-Backbone interact. energy: -0.001
local terms energy: -153.276515
where:
bonds (distance) C4'-P energy: -27.148
bonds (distance) P-C4' energy: -25.081
flat angles C4'-P-C4' energy: -30.672
flat angles P-C4'-P energy: -22.817
tors. eta vs tors. theta energy: -47.559
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -555.616853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.616853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.024903 (E_RNA)
where:
Base-Base interactions energy: -414.054
where: short stacking energy: -154.328
Base-Backbone interact. energy: -0.005
local terms energy: -142.495968
where:
bonds (distance) C4'-P energy: -19.587
bonds (distance) P-C4' energy: -24.365
flat angles C4'-P-C4' energy: -26.930
flat angles P-C4'-P energy: -22.320
tors. eta vs tors. theta energy: -49.294
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -485.067071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.067071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.119604 (E_RNA)
where:
Base-Base interactions energy: -368.434
where: short stacking energy: -145.674
Base-Backbone interact. energy: -0.109
local terms energy: -119.575743
where:
bonds (distance) C4'-P energy: -22.512
bonds (distance) P-C4' energy: -15.189
flat angles C4'-P-C4' energy: -25.147
flat angles P-C4'-P energy: -21.507
tors. eta vs tors. theta energy: -35.222
Dist. restrs. and SS energy: 3.053 (S_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: 391
Temperature: 1.350000
Total energy: -502.456263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.456263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.140814 (E_RNA)
where:
Base-Base interactions energy: -379.058
where: short stacking energy: -136.165
Base-Backbone interact. energy: -0.617
local terms energy: -123.466407
where:
bonds (distance) C4'-P energy: -18.262
bonds (distance) P-C4' energy: -25.779
flat angles C4'-P-C4' energy: -22.910
flat angles P-C4'-P energy: -20.155
tors. eta vs tors. theta energy: -36.361
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: 10
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -611.999975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.999975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.162778 (E_RNA)
where:
Base-Base interactions energy: -438.057
where: short stacking energy: -165.459
Base-Backbone interact. energy: -0.005
local terms energy: -174.100946
where:
bonds (distance) C4'-P energy: -29.125
bonds (distance) P-C4' energy: -32.174
flat angles C4'-P-C4' energy: -33.828
flat angles P-C4'-P energy: -26.174
tors. eta vs tors. theta energy: -52.800
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -599.994058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.994058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.175357 (E_RNA)
where:
Base-Base interactions energy: -443.213
where: short stacking energy: -172.663
Base-Backbone interact. energy: -0.001
local terms energy: -156.961468
where:
bonds (distance) C4'-P energy: -28.331
bonds (distance) P-C4' energy: -22.528
flat angles C4'-P-C4' energy: -35.259
flat angles P-C4'-P energy: -24.218
tors. eta vs tors. theta energy: -46.625
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -602.633960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.633960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.989048 (E_RNA)
where:
Base-Base interactions energy: -435.555
where: short stacking energy: -168.312
Base-Backbone interact. energy: -0.211
local terms energy: -167.223036
where:
bonds (distance) C4'-P energy: -29.344
bonds (distance) P-C4' energy: -28.501
flat angles C4'-P-C4' energy: -32.793
flat angles P-C4'-P energy: -25.755
tors. eta vs tors. theta energy: -50.831
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: 4, replica: 1
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -585.413112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.413112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.654000 (E_RNA)
where:
Base-Base interactions energy: -436.507
where: short stacking energy: -165.509
Base-Backbone interact. energy: -0.045
local terms energy: -149.101974
where:
bonds (distance) C4'-P energy: -24.072
bonds (distance) P-C4' energy: -23.212
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -22.039
tors. eta vs tors. theta energy: -49.541
Dist. restrs. and SS energy: 0.241 (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: 8
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -586.641878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.641878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.068049 (E_RNA)
where:
Base-Base interactions energy: -435.294
where: short stacking energy: -168.361
Base-Backbone interact. energy: -0.001
local terms energy: -151.773481
where:
bonds (distance) C4'-P energy: -32.469
bonds (distance) P-C4' energy: -29.526
flat angles C4'-P-C4' energy: -24.522
flat angles P-C4'-P energy: -13.913
tors. eta vs tors. theta energy: -51.343
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: 6, replica: 2
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -582.285716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.285716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.456642 (E_RNA)
where:
Base-Base interactions energy: -435.863
where: short stacking energy: -167.571
Base-Backbone interact. energy: -0.279
local terms energy: -146.314223
where:
bonds (distance) C4'-P energy: -14.139
bonds (distance) P-C4' energy: -28.590
flat angles C4'-P-C4' energy: -34.690
flat angles P-C4'-P energy: -20.780
tors. eta vs tors. theta energy: -48.115
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -577.285400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.285400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.084318 (E_RNA)
where:
Base-Base interactions energy: -424.277
where: short stacking energy: -166.957
Base-Backbone interact. energy: -0.001
local terms energy: -153.807291
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -21.660
flat angles C4'-P-C4' energy: -31.545
flat angles P-C4'-P energy: -24.370
tors. eta vs tors. theta energy: -50.928
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: 8, replica: 5
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -562.820755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.820755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.929842 (E_RNA)
where:
Base-Base interactions energy: -423.283
where: short stacking energy: -161.181
Base-Backbone interact. energy: -0.001
local terms energy: -140.871063
where:
bonds (distance) C4'-P energy: -24.059
bonds (distance) P-C4' energy: -22.917
flat angles C4'-P-C4' energy: -25.223
flat angles P-C4'-P energy: -19.912
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -480.707096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.707096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.546809 (E_RNA)
where:
Base-Base interactions energy: -364.359
where: short stacking energy: -137.205
Base-Backbone interact. energy: -0.802
local terms energy: -116.385228
where:
bonds (distance) C4'-P energy: -7.588
bonds (distance) P-C4' energy: -25.710
flat angles C4'-P-C4' energy: -25.235
flat angles P-C4'-P energy: -20.296
tors. eta vs tors. theta energy: -37.556
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -505.501451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.501451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.058902 (E_RNA)
where:
Base-Base interactions energy: -382.938
where: short stacking energy: -136.466
Base-Backbone interact. energy: -0.925
local terms energy: -122.195662
where:
bonds (distance) C4'-P energy: -14.083
bonds (distance) P-C4' energy: -19.701
flat angles C4'-P-C4' energy: -29.340
flat angles P-C4'-P energy: -20.874
tors. eta vs tors. theta energy: -38.198
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: 1, replica: 10
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -617.285174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.285174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.376906 (E_RNA)
where:
Base-Base interactions energy: -446.773
where: short stacking energy: -172.831
Base-Backbone interact. energy: -0.001
local terms energy: -170.603370
where:
bonds (distance) C4'-P energy: -28.823
bonds (distance) P-C4' energy: -30.284
flat angles C4'-P-C4' energy: -32.964
flat angles P-C4'-P energy: -27.982
tors. eta vs tors. theta energy: -50.550
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -607.902458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.902458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.058691 (E_RNA)
where:
Base-Base interactions energy: -440.646
where: short stacking energy: -170.417
Base-Backbone interact. energy: -0.002
local terms energy: -167.718337
where:
bonds (distance) C4'-P energy: -33.140
bonds (distance) P-C4' energy: -28.551
flat angles C4'-P-C4' energy: -34.661
flat angles P-C4'-P energy: -19.858
tors. eta vs tors. theta energy: -51.509
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -602.524654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.524654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.036174 (E_RNA)
where:
Base-Base interactions energy: -444.178
where: short stacking energy: -169.697
Base-Backbone interact. energy: -0.000
local terms energy: -158.857876
where:
bonds (distance) C4'-P energy: -21.658
bonds (distance) P-C4' energy: -26.231
flat angles C4'-P-C4' energy: -35.414
flat angles P-C4'-P energy: -25.123
tors. eta vs tors. theta energy: -50.433
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -601.902598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.902598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.967069 (E_RNA)
where:
Base-Base interactions energy: -455.706
where: short stacking energy: -171.798
Base-Backbone interact. energy: -0.000
local terms energy: -146.260526
where:
bonds (distance) C4'-P energy: -16.320
bonds (distance) P-C4' energy: -28.443
flat angles C4'-P-C4' energy: -31.222
flat angles P-C4'-P energy: -20.274
tors. eta vs tors. theta energy: -50.001
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -591.579719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.579719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.899748 (E_RNA)
where:
Base-Base interactions energy: -445.631
where: short stacking energy: -171.957
Base-Backbone interact. energy: -0.290
local terms energy: -145.978890
where:
bonds (distance) C4'-P energy: -23.882
bonds (distance) P-C4' energy: -23.942
flat angles C4'-P-C4' energy: -31.428
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -45.405
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -579.823712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.823712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.218686 (E_RNA)
where:
Base-Base interactions energy: -430.590
where: short stacking energy: -161.379
Base-Backbone interact. energy: -0.022
local terms energy: -149.606971
where:
bonds (distance) C4'-P energy: -22.633
bonds (distance) P-C4' energy: -30.884
flat angles C4'-P-C4' energy: -26.955
flat angles P-C4'-P energy: -19.188
tors. eta vs tors. theta energy: -49.947
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -572.531578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.531578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.842529 (E_RNA)
where:
Base-Base interactions energy: -425.887
where: short stacking energy: -166.845
Base-Backbone interact. energy: -0.001
local terms energy: -146.954244
where:
bonds (distance) C4'-P energy: -22.277
bonds (distance) P-C4' energy: -23.780
flat angles C4'-P-C4' energy: -29.751
flat angles P-C4'-P energy: -22.312
tors. eta vs tors. theta energy: -48.835
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -564.537496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.537496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.703983 (E_RNA)
where:
Base-Base interactions energy: -424.644
where: short stacking energy: -160.305
Base-Backbone interact. energy: -0.004
local terms energy: -140.888428
where:
bonds (distance) C4'-P energy: -20.293
bonds (distance) P-C4' energy: -22.913
flat angles C4'-P-C4' energy: -27.187
flat angles P-C4'-P energy: -23.570
tors. eta vs tors. theta energy: -46.926
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -509.323533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.323533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.074443 (E_RNA)
where:
Base-Base interactions energy: -395.688
where: short stacking energy: -149.246
Base-Backbone interact. energy: -1.294
local terms energy: -113.092608
where:
bonds (distance) C4'-P energy: -15.210
bonds (distance) P-C4' energy: -19.749
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -12.776
tors. eta vs tors. theta energy: -34.902
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: 4
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -486.451665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.451665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.260203 (E_RNA)
where:
Base-Base interactions energy: -377.285
where: short stacking energy: -136.294
Base-Backbone interact. energy: 0.438
local terms energy: -110.413716
where:
bonds (distance) C4'-P energy: -18.261
bonds (distance) P-C4' energy: -13.560
flat angles C4'-P-C4' energy: -27.306
flat angles P-C4'-P energy: -13.313
tors. eta vs tors. theta energy: -37.974
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: 10
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -611.015442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.015442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.240939 (E_RNA)
where:
Base-Base interactions energy: -446.971
where: short stacking energy: -172.272
Base-Backbone interact. energy: -0.001
local terms energy: -164.269092
where:
bonds (distance) C4'-P energy: -31.314
bonds (distance) P-C4' energy: -34.004
flat angles C4'-P-C4' energy: -32.668
flat angles P-C4'-P energy: -17.396
tors. eta vs tors. theta energy: -48.886
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -604.385005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.385005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.510132 (E_RNA)
where:
Base-Base interactions energy: -439.657
where: short stacking energy: -167.003
Base-Backbone interact. energy: -0.004
local terms energy: -165.158131
where:
bonds (distance) C4'-P energy: -32.813
bonds (distance) P-C4' energy: -26.499
flat angles C4'-P-C4' energy: -29.871
flat angles P-C4'-P energy: -25.914
tors. eta vs tors. theta energy: -50.061
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -601.695888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.695888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.979547 (E_RNA)
where:
Base-Base interactions energy: -433.575
where: short stacking energy: -163.215
Base-Backbone interact. energy: -0.126
local terms energy: -168.278415
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -33.397
flat angles C4'-P-C4' energy: -35.169
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -51.205
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -597.316668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.316668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.550153 (E_RNA)
where:
Base-Base interactions energy: -438.644
where: short stacking energy: -162.963
Base-Backbone interact. energy: -0.000
local terms energy: -158.905612
where:
bonds (distance) C4'-P energy: -24.799
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -33.318
flat angles P-C4'-P energy: -24.976
tors. eta vs tors. theta energy: -49.433
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -587.302148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.302148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.704300 (E_RNA)
where:
Base-Base interactions energy: -431.007
where: short stacking energy: -161.056
Base-Backbone interact. energy: -0.003
local terms energy: -156.694507
where:
bonds (distance) C4'-P energy: -22.372
bonds (distance) P-C4' energy: -28.871
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -51.731
Dist. restrs. and SS energy: 0.402 (S_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: 394
Temperature: 1.150000
Total energy: -571.911285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.911285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.061397 (E_RNA)
where:
Base-Base interactions energy: -431.650
where: short stacking energy: -160.868
Base-Backbone interact. energy: -0.127
local terms energy: -140.284725
where:
bonds (distance) C4'-P energy: -16.752
bonds (distance) P-C4' energy: -26.237
flat angles C4'-P-C4' energy: -27.520
flat angles P-C4'-P energy: -20.414
tors. eta vs tors. theta energy: -49.362
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -561.818700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.818700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.376709 (E_RNA)
where:
Base-Base interactions energy: -412.231
where: short stacking energy: -155.239
Base-Backbone interact. energy: -0.002
local terms energy: -151.022705
where:
bonds (distance) C4'-P energy: -28.660
bonds (distance) P-C4' energy: -18.652
flat angles C4'-P-C4' energy: -30.585
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -48.720
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -571.771090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.771090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.914307 (E_RNA)
where:
Base-Base interactions energy: -427.312
where: short stacking energy: -161.116
Base-Backbone interact. energy: -0.577
local terms energy: -144.024889
where:
bonds (distance) C4'-P energy: -20.338
bonds (distance) P-C4' energy: -20.838
flat angles C4'-P-C4' energy: -30.524
flat angles P-C4'-P energy: -21.207
tors. eta vs tors. theta energy: -51.118
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -503.646648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.646648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.722155 (E_RNA)
where:
Base-Base interactions energy: -362.017
where: short stacking energy: -138.546
Base-Backbone interact. energy: -0.476
local terms energy: -145.228929
where:
bonds (distance) C4'-P energy: -28.063
bonds (distance) P-C4' energy: -28.166
flat angles C4'-P-C4' energy: -29.047
flat angles P-C4'-P energy: -21.165
tors. eta vs tors. theta energy: -38.788
Dist. restrs. and SS energy: 4.076 (S_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: 394
Temperature: 1.350000
Total energy: -502.917972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.917972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.171993 (E_RNA)
where:
Base-Base interactions energy: -395.157
where: short stacking energy: -153.388
Base-Backbone interact. energy: 4.655
local terms energy: -112.669570
where:
bonds (distance) C4'-P energy: -13.431
bonds (distance) P-C4' energy: -18.533
flat angles C4'-P-C4' energy: -24.849
flat angles P-C4'-P energy: -17.156
tors. eta vs tors. theta energy: -38.701
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -615.771982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.771982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.213652 (E_RNA)
where:
Base-Base interactions energy: -440.246
where: short stacking energy: -171.962
Base-Backbone interact. energy: -0.331
local terms energy: -175.702511
where:
bonds (distance) C4'-P energy: -31.398
bonds (distance) P-C4' energy: -29.235
flat angles C4'-P-C4' energy: -35.008
flat angles P-C4'-P energy: -27.394
tors. eta vs tors. theta energy: -52.667
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -611.394573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.394573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.509012 (E_RNA)
where:
Base-Base interactions energy: -444.070
where: short stacking energy: -171.850
Base-Backbone interact. energy: -0.002
local terms energy: -167.436876
where:
bonds (distance) C4'-P energy: -25.840
bonds (distance) P-C4' energy: -32.474
flat angles C4'-P-C4' energy: -32.585
flat angles P-C4'-P energy: -26.214
tors. eta vs tors. theta energy: -50.323
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -596.577368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.577368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.813740 (E_RNA)
where:
Base-Base interactions energy: -438.530
where: short stacking energy: -168.043
Base-Backbone interact. energy: -0.001
local terms energy: -158.833545
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -27.385
flat angles C4'-P-C4' energy: -27.884
flat angles P-C4'-P energy: -27.803
tors. eta vs tors. theta energy: -51.824
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -594.737221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.737221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.822801 (E_RNA)
where:
Base-Base interactions energy: -430.106
where: short stacking energy: -164.408
Base-Backbone interact. energy: -0.166
local terms energy: -164.550966
where:
bonds (distance) C4'-P energy: -27.518
bonds (distance) P-C4' energy: -27.480
flat angles C4'-P-C4' energy: -32.840
flat angles P-C4'-P energy: -24.950
tors. eta vs tors. theta energy: -51.764
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -596.342332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.342332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.535834 (E_RNA)
where:
Base-Base interactions energy: -441.625
where: short stacking energy: -167.205
Base-Backbone interact. energy: -0.163
local terms energy: -154.748099
where:
bonds (distance) C4'-P energy: -23.610
bonds (distance) P-C4' energy: -23.411
flat angles C4'-P-C4' energy: -31.875
flat angles P-C4'-P energy: -24.025
tors. eta vs tors. theta energy: -51.827
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -576.093925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.093925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.185396 (E_RNA)
where:
Base-Base interactions energy: -432.760
where: short stacking energy: -169.193
Base-Backbone interact. energy: -0.003
local terms energy: -143.421881
where:
bonds (distance) C4'-P energy: -24.998
bonds (distance) P-C4' energy: -30.174
flat angles C4'-P-C4' energy: -23.121
flat angles P-C4'-P energy: -18.466
tors. eta vs tors. theta energy: -46.664
Dist. restrs. and SS energy: 0.091 (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: 1
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -580.811978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.811978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.178010 (E_RNA)
where:
Base-Base interactions energy: -441.241
where: short stacking energy: -168.878
Base-Backbone interact. energy: -0.160
local terms energy: -139.777350
where:
bonds (distance) C4'-P energy: -19.949
bonds (distance) P-C4' energy: -23.375
flat angles C4'-P-C4' energy: -25.458
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -48.847
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -572.774792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.774792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.945036 (E_RNA)
where:
Base-Base interactions energy: -425.821
where: short stacking energy: -160.205
Base-Backbone interact. energy: -0.005
local terms energy: -147.118961
where:
bonds (distance) C4'-P energy: -21.795
bonds (distance) P-C4' energy: -23.904
flat angles C4'-P-C4' energy: -31.936
flat angles P-C4'-P energy: -21.466
tors. eta vs tors. theta energy: -48.018
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -522.024542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.024542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.595768 (E_RNA)
where:
Base-Base interactions energy: -397.266
where: short stacking energy: -145.643
Base-Backbone interact. energy: -0.281
local terms energy: -125.049047
where:
bonds (distance) C4'-P energy: -24.146
bonds (distance) P-C4' energy: -18.903
flat angles C4'-P-C4' energy: -27.129
flat angles P-C4'-P energy: -16.342
tors. eta vs tors. theta energy: -38.530
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: 10, replica: 4
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -502.805133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.805133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.277146 (E_RNA)
where:
Base-Base interactions energy: -375.225
where: short stacking energy: -143.718
Base-Backbone interact. energy: 1.143
local terms energy: -129.194315
where:
bonds (distance) C4'-P energy: -21.508
bonds (distance) P-C4' energy: -21.583
flat angles C4'-P-C4' energy: -25.305
flat angles P-C4'-P energy: -24.044
tors. eta vs tors. theta energy: -36.754
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: 1, replica: 10
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -612.135380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.135380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.381180 (E_RNA)
where:
Base-Base interactions energy: -447.369
where: short stacking energy: -169.076
Base-Backbone interact. energy: -0.002
local terms energy: -165.533579
where:
bonds (distance) C4'-P energy: -22.904
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -34.436
flat angles P-C4'-P energy: -27.178
tors. eta vs tors. theta energy: -51.683
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -608.515061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.515061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.741249 (E_RNA)
where:
Base-Base interactions energy: -453.757
where: short stacking energy: -169.843
Base-Backbone interact. energy: -0.000
local terms energy: -154.984107
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -32.612
flat angles P-C4'-P energy: -20.232
tors. eta vs tors. theta energy: -49.567
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -599.487002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.487002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.558623 (E_RNA)
where:
Base-Base interactions energy: -439.739
where: short stacking energy: -167.980
Base-Backbone interact. energy: -0.000
local terms energy: -159.950965
where:
bonds (distance) C4'-P energy: -22.994
bonds (distance) P-C4' energy: -27.678
flat angles C4'-P-C4' energy: -32.029
flat angles P-C4'-P energy: -26.047
tors. eta vs tors. theta energy: -51.203
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -598.287105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.287105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.447221 (E_RNA)
where:
Base-Base interactions energy: -444.846
where: short stacking energy: -171.978
Base-Backbone interact. energy: -0.001
local terms energy: -153.600475
where:
bonds (distance) C4'-P energy: -24.703
bonds (distance) P-C4' energy: -29.428
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -16.432
tors. eta vs tors. theta energy: -51.179
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -581.940803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.940803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.296323 (E_RNA)
where:
Base-Base interactions energy: -421.165
where: short stacking energy: -162.572
Base-Backbone interact. energy: -0.124
local terms energy: -161.007626
where:
bonds (distance) C4'-P energy: -23.005
bonds (distance) P-C4' energy: -30.151
flat angles C4'-P-C4' energy: -33.780
flat angles P-C4'-P energy: -25.447
tors. eta vs tors. theta energy: -48.624
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -587.045709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.045709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.289925 (E_RNA)
where:
Base-Base interactions energy: -431.681
where: short stacking energy: -169.926
Base-Backbone interact. energy: -0.000
local terms energy: -155.608910
where:
bonds (distance) C4'-P energy: -29.645
bonds (distance) P-C4' energy: -23.036
flat angles C4'-P-C4' energy: -32.563
flat angles P-C4'-P energy: -20.043
tors. eta vs tors. theta energy: -50.322
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -563.447478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.447478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.737158 (E_RNA)
where:
Base-Base interactions energy: -421.649
where: short stacking energy: -157.196
Base-Backbone interact. energy: -0.001
local terms energy: -142.086495
where:
bonds (distance) C4'-P energy: -28.197
bonds (distance) P-C4' energy: -16.377
flat angles C4'-P-C4' energy: -33.502
flat angles P-C4'-P energy: -17.885
tors. eta vs tors. theta energy: -46.125
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -566.706760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.706760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.008934 (E_RNA)
where:
Base-Base interactions energy: -418.784
where: short stacking energy: -159.963
Base-Backbone interact. energy: -0.004
local terms energy: -148.221334
where:
bonds (distance) C4'-P energy: -20.592
bonds (distance) P-C4' energy: -30.546
flat angles C4'-P-C4' energy: -28.030
flat angles P-C4'-P energy: -18.350
tors. eta vs tors. theta energy: -50.703
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -511.716973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.716973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.385715 (E_RNA)
where:
Base-Base interactions energy: -381.592
where: short stacking energy: -139.309
Base-Backbone interact. energy: 2.121
local terms energy: -132.915205
where:
bonds (distance) C4'-P energy: -19.119
bonds (distance) P-C4' energy: -30.209
flat angles C4'-P-C4' energy: -24.599
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -35.354
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: 10, replica: 7
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -506.259793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.259793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.103948 (E_RNA)
where:
Base-Base interactions energy: -376.629
where: short stacking energy: -136.385
Base-Backbone interact. energy: 1.308
local terms energy: -131.782940
where:
bonds (distance) C4'-P energy: -21.670
bonds (distance) P-C4' energy: -27.929
flat angles C4'-P-C4' energy: -27.443
flat angles P-C4'-P energy: -18.860
tors. eta vs tors. theta energy: -35.881
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: 1, replica: 10
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -604.839786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.839786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.054881 (E_RNA)
where:
Base-Base interactions energy: -437.674
where: short stacking energy: -166.765
Base-Backbone interact. energy: 0.272
local terms energy: -167.652380
where:
bonds (distance) C4'-P energy: -29.528
bonds (distance) P-C4' energy: -28.648
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -26.111
tors. eta vs tors. theta energy: -50.228
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -615.975885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.975885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.057841 (E_RNA)
where:
Base-Base interactions energy: -442.561
where: short stacking energy: -167.442
Base-Backbone interact. energy: -0.003
local terms energy: -174.536436
where:
bonds (distance) C4'-P energy: -30.169
bonds (distance) P-C4' energy: -30.549
flat angles C4'-P-C4' energy: -35.116
flat angles P-C4'-P energy: -27.528
tors. eta vs tors. theta energy: -51.174
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -611.445003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.445003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.977685 (E_RNA)
where:
Base-Base interactions energy: -447.848
where: short stacking energy: -172.986
Base-Backbone interact. energy: -0.002
local terms energy: -164.127795
where:
bonds (distance) C4'-P energy: -25.822
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -31.913
flat angles P-C4'-P energy: -28.003
tors. eta vs tors. theta energy: -50.571
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -593.259505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.259505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.624971 (E_RNA)
where:
Base-Base interactions energy: -437.961
where: short stacking energy: -165.822
Base-Backbone interact. energy: -0.002
local terms energy: -155.662057
where:
bonds (distance) C4'-P energy: -22.624
bonds (distance) P-C4' energy: -29.184
flat angles C4'-P-C4' energy: -31.115
flat angles P-C4'-P energy: -25.373
tors. eta vs tors. theta energy: -47.366
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: 5, replica: 5
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -580.859071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.859071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.987876 (E_RNA)
where:
Base-Base interactions energy: -437.451
where: short stacking energy: -165.976
Base-Backbone interact. energy: -0.162
local terms energy: -143.374661
where:
bonds (distance) C4'-P energy: -17.018
bonds (distance) P-C4' energy: -24.816
flat angles C4'-P-C4' energy: -30.668
flat angles P-C4'-P energy: -21.356
tors. eta vs tors. theta energy: -49.517
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -580.262890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.262890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.673286 (E_RNA)
where:
Base-Base interactions energy: -433.906
where: short stacking energy: -169.024
Base-Backbone interact. energy: -0.043
local terms energy: -146.724401
where:
bonds (distance) C4'-P energy: -26.957
bonds (distance) P-C4' energy: -26.017
flat angles C4'-P-C4' energy: -28.261
flat angles P-C4'-P energy: -17.261
tors. eta vs tors. theta energy: -48.229
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -572.688412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.688412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.850172 (E_RNA)
where:
Base-Base interactions energy: -424.677
where: short stacking energy: -164.056
Base-Backbone interact. energy: -0.211
local terms energy: -147.962244
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -24.909
flat angles C4'-P-C4' energy: -28.956
flat angles P-C4'-P energy: -19.007
tors. eta vs tors. theta energy: -51.254
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -563.130054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.130054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.546650 (E_RNA)
where:
Base-Base interactions energy: -426.034
where: short stacking energy: -160.488
Base-Backbone interact. energy: -0.000
local terms energy: -137.512697
where:
bonds (distance) C4'-P energy: -22.903
bonds (distance) P-C4' energy: -16.572
flat angles C4'-P-C4' energy: -30.310
flat angles P-C4'-P energy: -19.423
tors. eta vs tors. theta energy: -48.305
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: 9, replica: 4
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -508.955518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.955518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.067803 (E_RNA)
where:
Base-Base interactions energy: -383.654
where: short stacking energy: -145.512
Base-Backbone interact. energy: 2.802
local terms energy: -129.215938
where:
bonds (distance) C4'-P energy: -22.887
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -26.957
flat angles P-C4'-P energy: -12.999
tors. eta vs tors. theta energy: -38.093
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: 10, replica: 7
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -502.196059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.196059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.208254 (E_RNA)
where:
Base-Base interactions energy: -384.849
where: short stacking energy: -141.695
Base-Backbone interact. energy: 0.526
local terms energy: -118.885482
where:
bonds (distance) C4'-P energy: -15.592
bonds (distance) P-C4' energy: -17.558
flat angles C4'-P-C4' energy: -26.436
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -36.904
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: 1, replica: 2
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -614.236027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.236027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.318766 (E_RNA)
where:
Base-Base interactions energy: -441.940
where: short stacking energy: -165.869
Base-Backbone interact. energy: -0.123
local terms energy: -172.255606
where:
bonds (distance) C4'-P energy: -30.753
bonds (distance) P-C4' energy: -31.625
flat angles C4'-P-C4' energy: -33.481
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -51.405
Dist. restrs. and SS energy: 0.083 (S_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: 398
Temperature: 0.950000
Total energy: -607.283650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.283650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.384823 (E_RNA)
where:
Base-Base interactions energy: -440.315
where: short stacking energy: -168.478
Base-Backbone interact. energy: -0.004
local terms energy: -167.070900
where:
bonds (distance) C4'-P energy: -28.002
bonds (distance) P-C4' energy: -25.852
flat angles C4'-P-C4' energy: -34.426
flat angles P-C4'-P energy: -26.216
tors. eta vs tors. theta energy: -52.575
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -601.121973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.121973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.290448 (E_RNA)
where:
Base-Base interactions energy: -441.403
where: short stacking energy: -165.626
Base-Backbone interact. energy: -0.003
local terms energy: -159.884234
where:
bonds (distance) C4'-P energy: -25.600
bonds (distance) P-C4' energy: -26.703
flat angles C4'-P-C4' energy: -31.565
flat angles P-C4'-P energy: -24.478
tors. eta vs tors. theta energy: -51.537
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -596.376578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.376578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.645818 (E_RNA)
where:
Base-Base interactions energy: -431.353
where: short stacking energy: -169.858
Base-Backbone interact. energy: -0.000
local terms energy: -165.292477
where:
bonds (distance) C4'-P energy: -27.017
bonds (distance) P-C4' energy: -29.878
flat angles C4'-P-C4' energy: -32.304
flat angles P-C4'-P energy: -25.819
tors. eta vs tors. theta energy: -50.275
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -590.613853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.613853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.684969 (E_RNA)
where:
Base-Base interactions energy: -436.998
where: short stacking energy: -166.485
Base-Backbone interact. energy: -0.009
local terms energy: -153.677656
where:
bonds (distance) C4'-P energy: -23.333
bonds (distance) P-C4' energy: -25.875
flat angles C4'-P-C4' energy: -32.173
flat angles P-C4'-P energy: -21.644
tors. eta vs tors. theta energy: -50.652
Dist. restrs. and SS energy: 0.071 (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: 398
Temperature: 1.150000
Total energy: -572.306963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.306963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.487869 (E_RNA)
where:
Base-Base interactions energy: -420.782
where: short stacking energy: -162.179
Base-Backbone interact. energy: -0.001
local terms energy: -151.705157
where:
bonds (distance) C4'-P energy: -19.918
bonds (distance) P-C4' energy: -28.241
flat angles C4'-P-C4' energy: -29.286
flat angles P-C4'-P energy: -24.144
tors. eta vs tors. theta energy: -50.116
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -567.763930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.763930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.008664 (E_RNA)
where:
Base-Base interactions energy: -419.247
where: short stacking energy: -160.335
Base-Backbone interact. energy: -0.608
local terms energy: -148.152780
where:
bonds (distance) C4'-P energy: -24.117
bonds (distance) P-C4' energy: -23.891
flat angles C4'-P-C4' energy: -32.109
flat angles P-C4'-P energy: -21.818
tors. eta vs tors. theta energy: -46.217
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -570.831094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.831094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.005986 (E_RNA)
where:
Base-Base interactions energy: -424.487
where: short stacking energy: -158.919
Base-Backbone interact. energy: -0.527
local terms energy: -145.991557
where:
bonds (distance) C4'-P energy: -19.187
bonds (distance) P-C4' energy: -25.288
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -47.400
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -509.158341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.158341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.377657 (E_RNA)
where:
Base-Base interactions energy: -379.552
where: short stacking energy: -137.114
Base-Backbone interact. energy: -0.066
local terms energy: -130.759817
where:
bonds (distance) C4'-P energy: -19.383
bonds (distance) P-C4' energy: -31.031
flat angles C4'-P-C4' energy: -26.710
flat angles P-C4'-P energy: -15.433
tors. eta vs tors. theta energy: -38.204
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -502.843936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.843936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.121502 (E_RNA)
where:
Base-Base interactions energy: -390.639
where: short stacking energy: -143.544
Base-Backbone interact. energy: -0.831
local terms energy: -115.651151
where:
bonds (distance) C4'-P energy: -12.259
bonds (distance) P-C4' energy: -26.289
flat angles C4'-P-C4' energy: -24.366
flat angles P-C4'-P energy: -16.047
tors. eta vs tors. theta energy: -36.689
Dist. restrs. and SS energy: 4.278 (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: 2
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -615.072489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.072489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.176917 (E_RNA)
where:
Base-Base interactions energy: -449.776
where: short stacking energy: -170.226
Base-Backbone interact. energy: -0.044
local terms energy: -165.357240
where:
bonds (distance) C4'-P energy: -26.679
bonds (distance) P-C4' energy: -27.918
flat angles C4'-P-C4' energy: -34.791
flat angles P-C4'-P energy: -27.438
tors. eta vs tors. theta energy: -48.531
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -607.840805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.840805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.956608 (E_RNA)
where:
Base-Base interactions energy: -438.330
where: short stacking energy: -168.065
Base-Backbone interact. energy: 0.293
local terms energy: -169.919349
where:
bonds (distance) C4'-P energy: -30.772
bonds (distance) P-C4' energy: -31.396
flat angles C4'-P-C4' energy: -34.341
flat angles P-C4'-P energy: -21.577
tors. eta vs tors. theta energy: -51.832
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -595.143496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.143496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.305151 (E_RNA)
where:
Base-Base interactions energy: -429.302
where: short stacking energy: -161.638
Base-Backbone interact. energy: -0.105
local terms energy: -165.898302
where:
bonds (distance) C4'-P energy: -27.022
bonds (distance) P-C4' energy: -29.427
flat angles C4'-P-C4' energy: -35.554
flat angles P-C4'-P energy: -24.531
tors. eta vs tors. theta energy: -49.363
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -602.493114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.493114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.905654 (E_RNA)
where:
Base-Base interactions energy: -432.136
where: short stacking energy: -169.262
Base-Backbone interact. energy: -0.002
local terms energy: -170.767920
where:
bonds (distance) C4'-P energy: -30.595
bonds (distance) P-C4' energy: -32.617
flat angles C4'-P-C4' energy: -29.959
flat angles P-C4'-P energy: -28.291
tors. eta vs tors. theta energy: -49.306
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -590.277256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.277256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.550556 (E_RNA)
where:
Base-Base interactions energy: -430.374
where: short stacking energy: -165.168
Base-Backbone interact. energy: -0.001
local terms energy: -160.174859
where:
bonds (distance) C4'-P energy: -31.786
bonds (distance) P-C4' energy: -25.770
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -22.758
tors. eta vs tors. theta energy: -48.405
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -586.006966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.006966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.400860 (E_RNA)
where:
Base-Base interactions energy: -426.883
where: short stacking energy: -164.611
Base-Backbone interact. energy: -0.001
local terms energy: -159.516593
where:
bonds (distance) C4'-P energy: -29.481
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -30.186
flat angles P-C4'-P energy: -25.438
tors. eta vs tors. theta energy: -46.032
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -566.569446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.569446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.699831 (E_RNA)
where:
Base-Base interactions energy: -425.047
where: short stacking energy: -165.878
Base-Backbone interact. energy: -0.001
local terms energy: -141.651429
where:
bonds (distance) C4'-P energy: -26.633
bonds (distance) P-C4' energy: -17.556
flat angles C4'-P-C4' energy: -28.410
flat angles P-C4'-P energy: -20.483
tors. eta vs tors. theta energy: -48.569
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -586.993442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.993442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.666006 (E_RNA)
where:
Base-Base interactions energy: -439.642
where: short stacking energy: -174.419
Base-Backbone interact. energy: -0.001
local terms energy: -148.023257
where:
bonds (distance) C4'-P energy: -25.492
bonds (distance) P-C4' energy: -15.649
flat angles C4'-P-C4' energy: -30.663
flat angles P-C4'-P energy: -26.678
tors. eta vs tors. theta energy: -49.541
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: 9, replica: 7
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -513.626051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.626051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.548743 (E_RNA)
where:
Base-Base interactions energy: -393.285
where: short stacking energy: -149.388
Base-Backbone interact. energy: 2.025
local terms energy: -124.289406
where:
bonds (distance) C4'-P energy: -27.030
bonds (distance) P-C4' energy: -16.012
flat angles C4'-P-C4' energy: -27.352
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -37.341
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: 10, replica: 4
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -511.077673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.077673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.164060 (E_RNA)
where:
Base-Base interactions energy: -382.438
where: short stacking energy: -146.294
Base-Backbone interact. energy: -0.193
local terms energy: -129.533136
where:
bonds (distance) C4'-P energy: -26.060
bonds (distance) P-C4' energy: -17.811
flat angles C4'-P-C4' energy: -28.138
flat angles P-C4'-P energy: -18.328
tors. eta vs tors. theta energy: -39.196
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: 2
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -616.913385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.913385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.981224 (E_RNA)
where:
Base-Base interactions energy: -442.550
where: short stacking energy: -165.404
Base-Backbone interact. energy: -0.302
local terms energy: -174.129389
where:
bonds (distance) C4'-P energy: -31.407
bonds (distance) P-C4' energy: -31.291
flat angles C4'-P-C4' energy: -32.684
flat angles P-C4'-P energy: -26.894
tors. eta vs tors. theta energy: -51.854
Dist. restrs. and SS energy: 0.068 (S_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: 400
Temperature: 0.950000
Total energy: -600.852869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.852869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.074436 (E_RNA)
where:
Base-Base interactions energy: -441.893
where: short stacking energy: -165.969
Base-Backbone interact. energy: -0.322
local terms energy: -158.858752
where:
bonds (distance) C4'-P energy: -24.088
bonds (distance) P-C4' energy: -26.238
flat angles C4'-P-C4' energy: -34.618
flat angles P-C4'-P energy: -22.745
tors. eta vs tors. theta energy: -51.170
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -603.818217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.818217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.060115 (E_RNA)
where:
Base-Base interactions energy: -438.032
where: short stacking energy: -165.167
Base-Backbone interact. energy: -0.588
local terms energy: -165.440523
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -33.062
flat angles C4'-P-C4' energy: -30.654
flat angles P-C4'-P energy: -27.077
tors. eta vs tors. theta energy: -49.990
Dist. restrs. and SS energy: 0.242 (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: 6
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -602.580735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.580735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.815113 (E_RNA)
where:
Base-Base interactions energy: -440.269
where: short stacking energy: -166.450
Base-Backbone interact. energy: -0.001
local terms energy: -162.545004
where:
bonds (distance) C4'-P energy: -29.484
bonds (distance) P-C4' energy: -28.734
flat angles C4'-P-C4' energy: -33.117
flat angles P-C4'-P energy: -23.616
tors. eta vs tors. theta energy: -47.594
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -590.335538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.335538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.671293 (E_RNA)
where:
Base-Base interactions energy: -441.209
where: short stacking energy: -167.308
Base-Backbone interact. energy: -0.000
local terms energy: -149.461601
where:
bonds (distance) C4'-P energy: -27.062
bonds (distance) P-C4' energy: -23.756
flat angles C4'-P-C4' energy: -29.760
flat angles P-C4'-P energy: -20.469
tors. eta vs tors. theta energy: -48.414
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: 6, replica: 8
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -580.248694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.248694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.362621 (E_RNA)
where:
Base-Base interactions energy: -429.298
where: short stacking energy: -161.587
Base-Backbone interact. energy: -0.000
local terms energy: -151.063858
where:
bonds (distance) C4'-P energy: -23.511
bonds (distance) P-C4' energy: -26.162
flat angles C4'-P-C4' energy: -28.554
flat angles P-C4'-P energy: -21.684
tors. eta vs tors. theta energy: -51.153
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -576.344712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.344712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.651408 (E_RNA)
where:
Base-Base interactions energy: -431.205
where: short stacking energy: -156.163
Base-Backbone interact. energy: -0.607
local terms energy: -144.839414
where:
bonds (distance) C4'-P energy: -21.127
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -29.288
flat angles P-C4'-P energy: -23.408
tors. eta vs tors. theta energy: -47.131
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -563.605454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.605454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.008682 (E_RNA)
where:
Base-Base interactions energy: -426.104
where: short stacking energy: -163.741
Base-Backbone interact. energy: -0.219
local terms energy: -137.686329
where:
bonds (distance) C4'-P energy: -19.067
bonds (distance) P-C4' energy: -16.012
flat angles C4'-P-C4' energy: -29.454
flat angles P-C4'-P energy: -25.295
tors. eta vs tors. theta energy: -47.857
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -513.599788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.599788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.129012 (E_RNA)
where:
Base-Base interactions energy: -399.465
where: short stacking energy: -148.751
Base-Backbone interact. energy: 6.106
local terms energy: -120.770206
where:
bonds (distance) C4'-P energy: -21.711
bonds (distance) P-C4' energy: -17.179
flat angles C4'-P-C4' energy: -23.859
flat angles P-C4'-P energy: -20.623
tors. eta vs tors. theta energy: -37.398
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -508.709526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.709526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.656565 (E_RNA)
where:
Base-Base interactions energy: -373.086
where: short stacking energy: -134.890
Base-Backbone interact. energy: 0.850
local terms energy: -138.421301
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -30.187
flat angles P-C4'-P energy: -13.501
tors. eta vs tors. theta energy: -38.159
Dist. restrs. and SS energy: 1.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -610.152367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.152367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.672347 (E_RNA)
where:
Base-Base interactions energy: -442.819
where: short stacking energy: -170.714
Base-Backbone interact. energy: -0.005
local terms energy: -167.849221
where:
bonds (distance) C4'-P energy: -30.694
bonds (distance) P-C4' energy: -30.972
flat angles C4'-P-C4' energy: -31.879
flat angles P-C4'-P energy: -24.874
tors. eta vs tors. theta energy: -49.430
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: 9
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -607.850338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.850338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.057058 (E_RNA)
where:
Base-Base interactions energy: -445.473
where: short stacking energy: -165.832
Base-Backbone interact. energy: -0.000
local terms energy: -162.583433
where:
bonds (distance) C4'-P energy: -30.922
bonds (distance) P-C4' energy: -28.584
flat angles C4'-P-C4' energy: -29.365
flat angles P-C4'-P energy: -25.722
tors. eta vs tors. theta energy: -47.991
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -592.833210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.833210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.296166 (E_RNA)
where:
Base-Base interactions energy: -441.942
where: short stacking energy: -168.847
Base-Backbone interact. energy: 0.067
local terms energy: -151.421130
where:
bonds (distance) C4'-P energy: -22.987
bonds (distance) P-C4' energy: -20.997
flat angles C4'-P-C4' energy: -33.726
flat angles P-C4'-P energy: -26.267
tors. eta vs tors. theta energy: -47.445
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -586.902523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.902523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.165932 (E_RNA)
where:
Base-Base interactions energy: -428.532
where: short stacking energy: -157.169
Base-Backbone interact. energy: -0.289
local terms energy: -158.345189
where:
bonds (distance) C4'-P energy: -27.667
bonds (distance) P-C4' energy: -27.518
flat angles C4'-P-C4' energy: -28.983
flat angles P-C4'-P energy: -26.439
tors. eta vs tors. theta energy: -47.738
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: 5, replica: 6
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -583.157814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.157814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.443229 (E_RNA)
where:
Base-Base interactions energy: -431.016
where: short stacking energy: -161.891
Base-Backbone interact. energy: -0.005
local terms energy: -152.422287
where:
bonds (distance) C4'-P energy: -23.672
bonds (distance) P-C4' energy: -25.236
flat angles C4'-P-C4' energy: -32.669
flat angles P-C4'-P energy: -21.480
tors. eta vs tors. theta energy: -49.365
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -586.061472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.061472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.241945 (E_RNA)
where:
Base-Base interactions energy: -429.082
where: short stacking energy: -166.269
Base-Backbone interact. energy: -0.004
local terms energy: -157.155883
where:
bonds (distance) C4'-P energy: -29.461
bonds (distance) P-C4' energy: -28.003
flat angles C4'-P-C4' energy: -26.784
flat angles P-C4'-P energy: -22.216
tors. eta vs tors. theta energy: -50.692
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -580.338385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.338385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.574255 (E_RNA)
where:
Base-Base interactions energy: -429.845
where: short stacking energy: -165.739
Base-Backbone interact. energy: -0.003
local terms energy: -150.726800
where:
bonds (distance) C4'-P energy: -27.821
bonds (distance) P-C4' energy: -22.555
flat angles C4'-P-C4' energy: -28.124
flat angles P-C4'-P energy: -22.109
tors. eta vs tors. theta energy: -50.119
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: 8, replica: 5
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -565.417437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.417437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.629144 (E_RNA)
where:
Base-Base interactions energy: -417.969
where: short stacking energy: -157.687
Base-Backbone interact. energy: -0.003
local terms energy: -147.657543
where:
bonds (distance) C4'-P energy: -22.068
bonds (distance) P-C4' energy: -24.838
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -25.215
tors. eta vs tors. theta energy: -45.670
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -511.470503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.470503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.636363 (E_RNA)
where:
Base-Base interactions energy: -379.546
where: short stacking energy: -138.404
Base-Backbone interact. energy: 2.317
local terms energy: -135.408065
where:
bonds (distance) C4'-P energy: -26.770
bonds (distance) P-C4' energy: -24.624
flat angles C4'-P-C4' energy: -25.694
flat angles P-C4'-P energy: -21.791
tors. eta vs tors. theta energy: -36.528
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: 4
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -503.237338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.237338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.604702 (E_RNA)
where:
Base-Base interactions energy: -371.913
where: short stacking energy: -138.526
Base-Backbone interact. energy: 1.927
local terms energy: -134.619590
where:
bonds (distance) C4'-P energy: -22.137
bonds (distance) P-C4' energy: -28.569
flat angles C4'-P-C4' energy: -30.303
flat angles P-C4'-P energy: -12.349
tors. eta vs tors. theta energy: -41.262
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: 1, replica: 9
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -611.027228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.027228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.241587 (E_RNA)
where:
Base-Base interactions energy: -441.721
where: short stacking energy: -166.033
Base-Backbone interact. energy: -0.001
local terms energy: -169.519615
where:
bonds (distance) C4'-P energy: -29.166
bonds (distance) P-C4' energy: -27.507
flat angles C4'-P-C4' energy: -34.495
flat angles P-C4'-P energy: -26.980
tors. eta vs tors. theta energy: -51.372
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -602.217750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.217750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.393587 (E_RNA)
where:
Base-Base interactions energy: -442.070
where: short stacking energy: -165.765
Base-Backbone interact. energy: -0.595
local terms energy: -159.728517
where:
bonds (distance) C4'-P energy: -27.717
bonds (distance) P-C4' energy: -20.699
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -28.336
tors. eta vs tors. theta energy: -52.208
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -601.017800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.017800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.065811 (E_RNA)
where:
Base-Base interactions energy: -438.524
where: short stacking energy: -169.254
Base-Backbone interact. energy: -0.002
local terms energy: -162.540197
where:
bonds (distance) C4'-P energy: -22.162
bonds (distance) P-C4' energy: -30.667
flat angles C4'-P-C4' energy: -29.968
flat angles P-C4'-P energy: -28.871
tors. eta vs tors. theta energy: -50.872
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -588.650666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.650666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.762791 (E_RNA)
where:
Base-Base interactions energy: -433.968
where: short stacking energy: -162.631
Base-Backbone interact. energy: -0.001
local terms energy: -155.097077
where:
bonds (distance) C4'-P energy: -19.437
bonds (distance) P-C4' energy: -28.733
flat angles C4'-P-C4' energy: -32.786
flat angles P-C4'-P energy: -24.498
tors. eta vs tors. theta energy: -49.644
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -592.514927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.514927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.658774 (E_RNA)
where:
Base-Base interactions energy: -439.044
where: short stacking energy: -174.149
Base-Backbone interact. energy: -0.002
local terms energy: -153.612765
where:
bonds (distance) C4'-P energy: -32.523
bonds (distance) P-C4' energy: -21.026
flat angles C4'-P-C4' energy: -28.066
flat angles P-C4'-P energy: -21.666
tors. eta vs tors. theta energy: -50.332
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -586.870035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.870035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.076267 (E_RNA)
where:
Base-Base interactions energy: -425.381
where: short stacking energy: -163.940
Base-Backbone interact. energy: -0.042
local terms energy: -161.653736
where:
bonds (distance) C4'-P energy: -25.071
bonds (distance) P-C4' energy: -25.293
flat angles C4'-P-C4' energy: -32.367
flat angles P-C4'-P energy: -27.972
tors. eta vs tors. theta energy: -50.950
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: 5
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -561.931558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.931558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.212776 (E_RNA)
where:
Base-Base interactions energy: -411.740
where: short stacking energy: -157.350
Base-Backbone interact. energy: -0.003
local terms energy: -150.470190
where:
bonds (distance) C4'-P energy: -21.284
bonds (distance) P-C4' energy: -26.798
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -20.991
tors. eta vs tors. theta energy: -49.573
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -570.761696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.761696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.302188 (E_RNA)
where:
Base-Base interactions energy: -421.002
where: short stacking energy: -161.893
Base-Backbone interact. energy: -1.211
local terms energy: -149.089122
where:
bonds (distance) C4'-P energy: -28.400
bonds (distance) P-C4' energy: -22.576
flat angles C4'-P-C4' energy: -29.405
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -47.479
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: 9, replica: 4
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -519.297601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.297601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.810317 (E_RNA)
where:
Base-Base interactions energy: -396.109
where: short stacking energy: -140.121
Base-Backbone interact. energy: -0.570
local terms energy: -123.131215
where:
bonds (distance) C4'-P energy: -17.717
bonds (distance) P-C4' energy: -25.313
flat angles C4'-P-C4' energy: -29.543
flat angles P-C4'-P energy: -15.958
tors. eta vs tors. theta energy: -34.600
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: 10, replica: 7
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -501.949534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.949534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.646073 (E_RNA)
where:
Base-Base interactions energy: -367.587
where: short stacking energy: -131.932
Base-Backbone interact. energy: -0.900
local terms energy: -134.159729
where:
bonds (distance) C4'-P energy: -21.516
bonds (distance) P-C4' energy: -26.222
flat angles C4'-P-C4' energy: -27.278
flat angles P-C4'-P energy: -21.342
tors. eta vs tors. theta energy: -37.802
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: 1, replica: 9
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -617.811010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.811010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.120799 (E_RNA)
where:
Base-Base interactions energy: -451.920
where: short stacking energy: -175.125
Base-Backbone interact. energy: -0.000
local terms energy: -166.200245
where:
bonds (distance) C4'-P energy: -23.258
bonds (distance) P-C4' energy: -34.337
flat angles C4'-P-C4' energy: -34.249
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -50.520
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -615.214220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.214220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.449286 (E_RNA)
where:
Base-Base interactions energy: -447.121
where: short stacking energy: -166.274
Base-Backbone interact. energy: -0.001
local terms energy: -168.327159
where:
bonds (distance) C4'-P energy: -31.194
bonds (distance) P-C4' energy: -29.288
flat angles C4'-P-C4' energy: -31.602
flat angles P-C4'-P energy: -26.345
tors. eta vs tors. theta energy: -49.899
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -600.378088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.378088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.645969 (E_RNA)
where:
Base-Base interactions energy: -438.124
where: short stacking energy: -165.764
Base-Backbone interact. energy: -0.003
local terms energy: -162.519373
where:
bonds (distance) C4'-P energy: -30.514
bonds (distance) P-C4' energy: -25.665
flat angles C4'-P-C4' energy: -30.305
flat angles P-C4'-P energy: -24.273
tors. eta vs tors. theta energy: -51.763
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: 10
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -583.195568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.195568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.462648 (E_RNA)
where:
Base-Base interactions energy: -436.723
where: short stacking energy: -172.640
Base-Backbone interact. energy: -0.025
local terms energy: -147.741822
where:
bonds (distance) C4'-P energy: -23.945
bonds (distance) P-C4' energy: -25.377
flat angles C4'-P-C4' energy: -31.821
flat angles P-C4'-P energy: -17.990
tors. eta vs tors. theta energy: -48.609
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -578.804484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.804484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.093710 (E_RNA)
where:
Base-Base interactions energy: -438.265
where: short stacking energy: -169.573
Base-Backbone interact. energy: -0.045
local terms energy: -140.784074
where:
bonds (distance) C4'-P energy: -13.215
bonds (distance) P-C4' energy: -26.438
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -22.500
tors. eta vs tors. theta energy: -48.042
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: 6, replica: 3
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -595.144381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.144381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.318184 (E_RNA)
where:
Base-Base interactions energy: -437.576
where: short stacking energy: -169.522
Base-Backbone interact. energy: -0.280
local terms energy: -157.461717
where:
bonds (distance) C4'-P energy: -29.177
bonds (distance) P-C4' energy: -26.103
flat angles C4'-P-C4' energy: -32.035
flat angles P-C4'-P energy: -21.925
tors. eta vs tors. theta energy: -48.220
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -547.977731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.977731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.198490 (E_RNA)
where:
Base-Base interactions energy: -399.318
where: short stacking energy: -153.286
Base-Backbone interact. energy: -0.009
local terms energy: -148.872202
where:
bonds (distance) C4'-P energy: -30.701
bonds (distance) P-C4' energy: -25.880
flat angles C4'-P-C4' energy: -28.724
flat angles P-C4'-P energy: -17.379
tors. eta vs tors. theta energy: -46.188
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: 8, replica: 4
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -531.952794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.952794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.520244 (E_RNA)
where:
Base-Base interactions energy: -398.769
where: short stacking energy: -147.968
Base-Backbone interact. energy: 4.606
local terms energy: -138.356882
where:
bonds (distance) C4'-P energy: -23.838
bonds (distance) P-C4' energy: -22.239
flat angles C4'-P-C4' energy: -31.610
flat angles P-C4'-P energy: -18.647
tors. eta vs tors. theta energy: -42.023
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -563.872571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.872571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.068620 (E_RNA)
where:
Base-Base interactions energy: -409.371
where: short stacking energy: -159.221
Base-Backbone interact. energy: -0.426
local terms energy: -154.271263
where:
bonds (distance) C4'-P energy: -23.528
bonds (distance) P-C4' energy: -25.177
flat angles C4'-P-C4' energy: -32.687
flat angles P-C4'-P energy: -22.360
tors. eta vs tors. theta energy: -50.520
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -510.311768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.311768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.861280 (E_RNA)
where:
Base-Base interactions energy: -389.720
where: short stacking energy: -139.901
Base-Backbone interact. energy: -0.496
local terms energy: -120.645348
where:
bonds (distance) C4'-P energy: -21.470
bonds (distance) P-C4' energy: -24.183
flat angles C4'-P-C4' energy: -24.483
flat angles P-C4'-P energy: -14.609
tors. eta vs tors. theta energy: -35.900
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: 1, replica: 9
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -614.285452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.285452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.370021 (E_RNA)
where:
Base-Base interactions energy: -457.889
where: short stacking energy: -173.863
Base-Backbone interact. energy: -0.000
local terms energy: -156.480157
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -25.792
flat angles C4'-P-C4' energy: -30.220
flat angles P-C4'-P energy: -24.029
tors. eta vs tors. theta energy: -48.354
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -610.352035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.352035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.488347 (E_RNA)
where:
Base-Base interactions energy: -442.158
where: short stacking energy: -168.210
Base-Backbone interact. energy: -0.001
local terms energy: -168.329468
where:
bonds (distance) C4'-P energy: -30.002
bonds (distance) P-C4' energy: -32.038
flat angles C4'-P-C4' energy: -32.451
flat angles P-C4'-P energy: -23.520
tors. eta vs tors. theta energy: -50.319
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -594.899280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.899280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.044709 (E_RNA)
where:
Base-Base interactions energy: -446.079
where: short stacking energy: -171.638
Base-Backbone interact. energy: -0.001
local terms energy: -148.964815
where:
bonds (distance) C4'-P energy: -19.832
bonds (distance) P-C4' energy: -22.809
flat angles C4'-P-C4' energy: -31.455
flat angles P-C4'-P energy: -24.202
tors. eta vs tors. theta energy: -50.667
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -588.107743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.107743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.359071 (E_RNA)
where:
Base-Base interactions energy: -438.130
where: short stacking energy: -165.968
Base-Backbone interact. energy: -0.157
local terms energy: -150.882631
where:
bonds (distance) C4'-P energy: -22.760
bonds (distance) P-C4' energy: -22.898
flat angles C4'-P-C4' energy: -32.186
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -49.974
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -585.570712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.570712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.645801 (E_RNA)
where:
Base-Base interactions energy: -432.282
where: short stacking energy: -166.152
Base-Backbone interact. energy: -0.122
local terms energy: -153.241477
where:
bonds (distance) C4'-P energy: -25.833
bonds (distance) P-C4' energy: -27.514
flat angles C4'-P-C4' energy: -30.231
flat angles P-C4'-P energy: -20.499
tors. eta vs tors. theta energy: -49.164
Dist. restrs. and SS energy: 0.075 (S_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: 404
Temperature: 1.150000
Total energy: -586.759948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.759948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.141250 (E_RNA)
where:
Base-Base interactions energy: -437.411
where: short stacking energy: -162.236
Base-Backbone interact. energy: -0.001
local terms energy: -149.729207
where:
bonds (distance) C4'-P energy: -25.890
bonds (distance) P-C4' energy: -24.481
flat angles C4'-P-C4' energy: -30.402
flat angles P-C4'-P energy: -17.515
tors. eta vs tors. theta energy: -51.441
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -546.997102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.997102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.160065 (E_RNA)
where:
Base-Base interactions energy: -415.158
where: short stacking energy: -153.810
Base-Backbone interact. energy: 0.282
local terms energy: -132.283263
where:
bonds (distance) C4'-P energy: -13.503
bonds (distance) P-C4' energy: -25.250
flat angles C4'-P-C4' energy: -29.315
flat angles P-C4'-P energy: -24.297
tors. eta vs tors. theta energy: -39.918
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -540.700694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.700694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.786159 (E_RNA)
where:
Base-Base interactions energy: -395.830
where: short stacking energy: -143.054
Base-Backbone interact. energy: -0.009
local terms energy: -144.947426
where:
bonds (distance) C4'-P energy: -23.476
bonds (distance) P-C4' energy: -30.857
flat angles C4'-P-C4' energy: -28.506
flat angles P-C4'-P energy: -16.309
tors. eta vs tors. theta energy: -45.799
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -561.832278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.832278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.193399 (E_RNA)
where:
Base-Base interactions energy: -428.869
where: short stacking energy: -165.712
Base-Backbone interact. energy: -0.005
local terms energy: -133.320183
where:
bonds (distance) C4'-P energy: -23.664
bonds (distance) P-C4' energy: -16.624
flat angles C4'-P-C4' energy: -22.960
flat angles P-C4'-P energy: -19.302
tors. eta vs tors. theta energy: -50.769
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -505.455734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.455734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.006301 (E_RNA)
where:
Base-Base interactions energy: -379.147
where: short stacking energy: -138.682
Base-Backbone interact. energy: 0.308
local terms energy: -127.167123
where:
bonds (distance) C4'-P energy: -18.338
bonds (distance) P-C4' energy: -22.769
flat angles C4'-P-C4' energy: -25.610
flat angles P-C4'-P energy: -22.301
tors. eta vs tors. theta energy: -38.148
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -614.679701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.679701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.799332 (E_RNA)
where:
Base-Base interactions energy: -442.901
where: short stacking energy: -168.815
Base-Backbone interact. energy: -0.156
local terms energy: -171.742379
where:
bonds (distance) C4'-P energy: -28.795
bonds (distance) P-C4' energy: -31.353
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -28.628
tors. eta vs tors. theta energy: -50.123
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -611.297982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.297982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.469818 (E_RNA)
where:
Base-Base interactions energy: -440.755
where: short stacking energy: -166.387
Base-Backbone interact. energy: -0.124
local terms energy: -170.591303
where:
bonds (distance) C4'-P energy: -26.291
bonds (distance) P-C4' energy: -31.843
flat angles C4'-P-C4' energy: -34.232
flat angles P-C4'-P energy: -27.275
tors. eta vs tors. theta energy: -50.950
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -599.004802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.004802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.144958 (E_RNA)
where:
Base-Base interactions energy: -437.833
where: short stacking energy: -165.444
Base-Backbone interact. energy: -0.004
local terms energy: -161.307967
where:
bonds (distance) C4'-P energy: -29.870
bonds (distance) P-C4' energy: -29.315
flat angles C4'-P-C4' energy: -30.279
flat angles P-C4'-P energy: -20.715
tors. eta vs tors. theta energy: -51.129
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -592.687707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.687707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.047180 (E_RNA)
where:
Base-Base interactions energy: -431.746
where: short stacking energy: -163.874
Base-Backbone interact. energy: -0.001
local terms energy: -161.300856
where:
bonds (distance) C4'-P energy: -31.398
bonds (distance) P-C4' energy: -23.113
flat angles C4'-P-C4' energy: -29.905
flat angles P-C4'-P energy: -27.733
tors. eta vs tors. theta energy: -49.152
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -579.127140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.127140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.479265 (E_RNA)
where:
Base-Base interactions energy: -430.679
where: short stacking energy: -161.430
Base-Backbone interact. energy: -0.001
local terms energy: -148.925458
where:
bonds (distance) C4'-P energy: -24.290
bonds (distance) P-C4' energy: -25.062
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -18.512
tors. eta vs tors. theta energy: -50.431
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -578.838594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.838594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.070256 (E_RNA)
where:
Base-Base interactions energy: -433.229
where: short stacking energy: -161.476
Base-Backbone interact. energy: -0.041
local terms energy: -145.800331
where:
bonds (distance) C4'-P energy: -18.664
bonds (distance) P-C4' energy: -28.159
flat angles C4'-P-C4' energy: -27.557
flat angles P-C4'-P energy: -21.642
tors. eta vs tors. theta energy: -49.779
Dist. restrs. and SS energy: 0.232 (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: 4
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -547.589760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.589760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.290242 (E_RNA)
where:
Base-Base interactions energy: -401.611
where: short stacking energy: -153.247
Base-Backbone interact. energy: -0.207
local terms energy: -146.472238
where:
bonds (distance) C4'-P energy: -24.342
bonds (distance) P-C4' energy: -22.563
flat angles C4'-P-C4' energy: -32.383
flat angles P-C4'-P energy: -24.974
tors. eta vs tors. theta energy: -42.210
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: 8, replica: 8
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -576.424334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.424334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.939099 (E_RNA)
where:
Base-Base interactions energy: -432.221
where: short stacking energy: -163.832
Base-Backbone interact. energy: -0.005
local terms energy: -144.713236
where:
bonds (distance) C4'-P energy: -18.379
bonds (distance) P-C4' energy: -26.976
flat angles C4'-P-C4' energy: -31.749
flat angles P-C4'-P energy: -15.453
tors. eta vs tors. theta energy: -52.156
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -557.500146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.500146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.225746 (E_RNA)
where:
Base-Base interactions energy: -420.971
where: short stacking energy: -160.007
Base-Backbone interact. energy: -0.000
local terms energy: -137.254691
where:
bonds (distance) C4'-P energy: -18.815
bonds (distance) P-C4' energy: -19.437
flat angles C4'-P-C4' energy: -31.616
flat angles P-C4'-P energy: -18.137
tors. eta vs tors. theta energy: -49.250
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -497.422197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.422197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.676638 (E_RNA)
where:
Base-Base interactions energy: -382.068
where: short stacking energy: -141.687
Base-Backbone interact. energy: -0.266
local terms energy: -116.342132
where:
bonds (distance) C4'-P energy: -15.453
bonds (distance) P-C4' energy: -24.975
flat angles C4'-P-C4' energy: -23.434
flat angles P-C4'-P energy: -17.801
tors. eta vs tors. theta energy: -34.678
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: 9
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -607.436872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.436872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.689175 (E_RNA)
where:
Base-Base interactions energy: -443.311
where: short stacking energy: -167.910
Base-Backbone interact. energy: -0.156
local terms energy: -164.222344
where:
bonds (distance) C4'-P energy: -29.941
bonds (distance) P-C4' energy: -31.398
flat angles C4'-P-C4' energy: -31.450
flat angles P-C4'-P energy: -23.775
tors. eta vs tors. theta energy: -47.659
Dist. restrs. and SS energy: 0.252 (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: 2
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -611.362346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.362346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.917091 (E_RNA)
where:
Base-Base interactions energy: -444.814
where: short stacking energy: -172.353
Base-Backbone interact. energy: -0.001
local terms energy: -167.102179
where:
bonds (distance) C4'-P energy: -28.702
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -33.670
flat angles P-C4'-P energy: -25.319
tors. eta vs tors. theta energy: -50.047
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: 3, replica: 1
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -598.954425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.954425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.115185 (E_RNA)
where:
Base-Base interactions energy: -441.212
where: short stacking energy: -168.527
Base-Backbone interact. energy: -0.001
local terms energy: -158.468665
where:
bonds (distance) C4'-P energy: -25.173
bonds (distance) P-C4' energy: -25.491
flat angles C4'-P-C4' energy: -33.267
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -49.450
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -591.413647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.413647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.721619 (E_RNA)
where:
Base-Base interactions energy: -436.953
where: short stacking energy: -166.021
Base-Backbone interact. energy: -0.002
local terms energy: -154.766874
where:
bonds (distance) C4'-P energy: -27.813
bonds (distance) P-C4' energy: -24.360
flat angles C4'-P-C4' energy: -28.678
flat angles P-C4'-P energy: -23.962
tors. eta vs tors. theta energy: -49.954
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: 5, replica: 3
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -587.602646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.602646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.822371 (E_RNA)
where:
Base-Base interactions energy: -434.348
where: short stacking energy: -158.966
Base-Backbone interact. energy: -0.000
local terms energy: -153.473958
where:
bonds (distance) C4'-P energy: -28.603
bonds (distance) P-C4' energy: -23.432
flat angles C4'-P-C4' energy: -31.119
flat angles P-C4'-P energy: -20.985
tors. eta vs tors. theta energy: -49.334
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -580.227759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.227759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.634730 (E_RNA)
where:
Base-Base interactions energy: -424.927
where: short stacking energy: -161.340
Base-Backbone interact. energy: -0.001
local terms energy: -156.466166
where:
bonds (distance) C4'-P energy: -25.533
bonds (distance) P-C4' energy: -25.156
flat angles C4'-P-C4' energy: -31.408
flat angles P-C4'-P energy: -22.039
tors. eta vs tors. theta energy: -52.331
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -581.288461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.288461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.711456 (E_RNA)
where:
Base-Base interactions energy: -428.778
where: short stacking energy: -164.085
Base-Backbone interact. energy: -0.004
local terms energy: -152.929952
where:
bonds (distance) C4'-P energy: -26.364
bonds (distance) P-C4' energy: -22.744
flat angles C4'-P-C4' energy: -25.768
flat angles P-C4'-P energy: -27.379
tors. eta vs tors. theta energy: -50.676
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -523.758386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.758386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.479685 (E_RNA)
where:
Base-Base interactions energy: -393.822
where: short stacking energy: -140.060
Base-Backbone interact. energy: -0.335
local terms energy: -130.322788
where:
bonds (distance) C4'-P energy: -26.030
bonds (distance) P-C4' energy: -25.998
flat angles C4'-P-C4' energy: -26.522
flat angles P-C4'-P energy: -15.003
tors. eta vs tors. theta energy: -36.770
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: 9, replica: 5
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -560.753294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.753294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.129789 (E_RNA)
where:
Base-Base interactions energy: -415.484
where: short stacking energy: -157.717
Base-Backbone interact. energy: -0.422
local terms energy: -145.223781
where:
bonds (distance) C4'-P energy: -25.418
bonds (distance) P-C4' energy: -26.177
flat angles C4'-P-C4' energy: -24.039
flat angles P-C4'-P energy: -22.201
tors. eta vs tors. theta energy: -47.389
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: 10, replica: 7
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -515.719972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.719972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.809738 (E_RNA)
where:
Base-Base interactions energy: -386.142
where: short stacking energy: -141.159
Base-Backbone interact. energy: 1.401
local terms energy: -133.068235
where:
bonds (distance) C4'-P energy: -19.823
bonds (distance) P-C4' energy: -20.056
flat angles C4'-P-C4' energy: -28.313
flat angles P-C4'-P energy: -24.467
tors. eta vs tors. theta energy: -40.408
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: 9
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -613.279835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.279835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.440994 (E_RNA)
where:
Base-Base interactions energy: -441.387
where: short stacking energy: -168.579
Base-Backbone interact. energy: -0.005
local terms energy: -172.048587
where:
bonds (distance) C4'-P energy: -30.490
bonds (distance) P-C4' energy: -33.497
flat angles C4'-P-C4' energy: -35.156
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -47.129
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -610.773558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.773558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.189060 (E_RNA)
where:
Base-Base interactions energy: -443.279
where: short stacking energy: -171.073
Base-Backbone interact. energy: -0.001
local terms energy: -167.941354
where:
bonds (distance) C4'-P energy: -30.117
bonds (distance) P-C4' energy: -31.927
flat angles C4'-P-C4' energy: -32.975
flat angles P-C4'-P energy: -22.843
tors. eta vs tors. theta energy: -50.080
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -605.715408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.715408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.806764 (E_RNA)
where:
Base-Base interactions energy: -444.698
where: short stacking energy: -167.579
Base-Backbone interact. energy: -0.001
local terms energy: -161.422089
where:
bonds (distance) C4'-P energy: -28.093
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -22.977
tors. eta vs tors. theta energy: -51.546
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -584.589214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.589214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.967410 (E_RNA)
where:
Base-Base interactions energy: -427.968
where: short stacking energy: -160.190
Base-Backbone interact. energy: -0.002
local terms energy: -156.997716
where:
bonds (distance) C4'-P energy: -20.716
bonds (distance) P-C4' energy: -33.866
flat angles C4'-P-C4' energy: -30.646
flat angles P-C4'-P energy: -23.119
tors. eta vs tors. theta energy: -48.650
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -585.902206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.902206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.107711 (E_RNA)
where:
Base-Base interactions energy: -439.761
where: short stacking energy: -168.073
Base-Backbone interact. energy: -0.001
local terms energy: -146.346095
where:
bonds (distance) C4'-P energy: -16.328
bonds (distance) P-C4' energy: -18.203
flat angles C4'-P-C4' energy: -36.855
flat angles P-C4'-P energy: -26.381
tors. eta vs tors. theta energy: -48.579
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: 6, replica: 8
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -577.371193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.371193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.876137 (E_RNA)
where:
Base-Base interactions energy: -430.595
where: short stacking energy: -161.573
Base-Backbone interact. energy: 0.072
local terms energy: -147.352716
where:
bonds (distance) C4'-P energy: -25.426
bonds (distance) P-C4' energy: -20.615
flat angles C4'-P-C4' energy: -30.128
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -47.872
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -570.754835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.754835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.900803 (E_RNA)
where:
Base-Base interactions energy: -421.094
where: short stacking energy: -162.345
Base-Backbone interact. energy: -0.291
local terms energy: -149.828496
where:
bonds (distance) C4'-P energy: -23.784
bonds (distance) P-C4' energy: -25.936
flat angles C4'-P-C4' energy: -29.233
flat angles P-C4'-P energy: -21.888
tors. eta vs tors. theta energy: -48.988
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -548.556734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.556734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.730706 (E_RNA)
where:
Base-Base interactions energy: -410.990
where: short stacking energy: -156.161
Base-Backbone interact. energy: -0.166
local terms energy: -137.574852
where:
bonds (distance) C4'-P energy: -14.644
bonds (distance) P-C4' energy: -26.312
flat angles C4'-P-C4' energy: -24.615
flat angles P-C4'-P energy: -23.478
tors. eta vs tors. theta energy: -48.526
Dist. restrs. and SS energy: 0.174 (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: 4
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -508.720573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.720573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.391395 (E_RNA)
where:
Base-Base interactions energy: -367.290
where: short stacking energy: -127.037
Base-Backbone interact. energy: 2.510
local terms energy: -144.611618
where:
bonds (distance) C4'-P energy: -26.466
bonds (distance) P-C4' energy: -25.372
flat angles C4'-P-C4' energy: -28.164
flat angles P-C4'-P energy: -25.744
tors. eta vs tors. theta energy: -38.866
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -510.601942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.601942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.255126 (E_RNA)
where:
Base-Base interactions energy: -387.754
where: short stacking energy: -138.368
Base-Backbone interact. energy: 0.070
local terms energy: -123.570885
where:
bonds (distance) C4'-P energy: -24.150
bonds (distance) P-C4' energy: -20.904
flat angles C4'-P-C4' energy: -26.600
flat angles P-C4'-P energy: -16.769
tors. eta vs tors. theta energy: -35.147
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: 1, replica: 2
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -610.641295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.641295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.232918 (E_RNA)
where:
Base-Base interactions energy: -442.628
where: short stacking energy: -168.041
Base-Backbone interact. energy: -0.000
local terms energy: -168.604247
where:
bonds (distance) C4'-P energy: -29.737
bonds (distance) P-C4' energy: -27.208
flat angles C4'-P-C4' energy: -33.351
flat angles P-C4'-P energy: -27.183
tors. eta vs tors. theta energy: -51.126
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: 9
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -612.925379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.925379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.485619 (E_RNA)
where:
Base-Base interactions energy: -448.644
where: short stacking energy: -170.026
Base-Backbone interact. energy: -0.000
local terms energy: -164.841584
where:
bonds (distance) C4'-P energy: -27.341
bonds (distance) P-C4' energy: -29.993
flat angles C4'-P-C4' energy: -34.943
flat angles P-C4'-P energy: -23.090
tors. eta vs tors. theta energy: -49.474
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: 6
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -589.143489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.143489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.867577 (E_RNA)
where:
Base-Base interactions energy: -429.568
where: short stacking energy: -161.891
Base-Backbone interact. energy: -0.003
local terms energy: -160.297319
where:
bonds (distance) C4'-P energy: -27.244
bonds (distance) P-C4' energy: -28.680
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -48.784
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -599.112910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.112910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.459311 (E_RNA)
where:
Base-Base interactions energy: -441.899
where: short stacking energy: -163.331
Base-Backbone interact. energy: -0.001
local terms energy: -157.559474
where:
bonds (distance) C4'-P energy: -25.750
bonds (distance) P-C4' energy: -20.728
flat angles C4'-P-C4' energy: -33.094
flat angles P-C4'-P energy: -26.707
tors. eta vs tors. theta energy: -51.281
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -582.518738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.518738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.736896 (E_RNA)
where:
Base-Base interactions energy: -427.747
where: short stacking energy: -162.670
Base-Backbone interact. energy: -0.010
local terms energy: -154.979864
where:
bonds (distance) C4'-P energy: -28.009
bonds (distance) P-C4' energy: -25.218
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -50.714
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -580.256421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.256421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.489367 (E_RNA)
where:
Base-Base interactions energy: -430.165
where: short stacking energy: -167.245
Base-Backbone interact. energy: -0.283
local terms energy: -150.041429
where:
bonds (distance) C4'-P energy: -28.190
bonds (distance) P-C4' energy: -25.761
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -17.161
tors. eta vs tors. theta energy: -49.651
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -550.782946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.782946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.200940 (E_RNA)
where:
Base-Base interactions energy: -419.431
where: short stacking energy: -155.856
Base-Backbone interact. energy: -0.003
local terms energy: -131.906014
where:
bonds (distance) C4'-P energy: -22.863
bonds (distance) P-C4' energy: -16.275
flat angles C4'-P-C4' energy: -28.797
flat angles P-C4'-P energy: -17.950
tors. eta vs tors. theta energy: -46.020
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -570.604767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.604767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.054417 (E_RNA)
where:
Base-Base interactions energy: -423.076
where: short stacking energy: -160.283
Base-Backbone interact. energy: -0.009
local terms energy: -147.969360
where:
bonds (distance) C4'-P energy: -28.579
bonds (distance) P-C4' energy: -18.518
flat angles C4'-P-C4' energy: -29.091
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -48.836
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: 9, replica: 7
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -509.149595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.149595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.901523 (E_RNA)
where:
Base-Base interactions energy: -370.073
where: short stacking energy: -132.568
Base-Backbone interact. energy: -0.190
local terms energy: -144.637947
where:
bonds (distance) C4'-P energy: -29.066
bonds (distance) P-C4' energy: -26.083
flat angles C4'-P-C4' energy: -30.662
flat angles P-C4'-P energy: -19.945
tors. eta vs tors. theta energy: -38.881
Dist. restrs. and SS energy: 5.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -525.295965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.295965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.995185 (E_RNA)
where:
Base-Base interactions energy: -392.123
where: short stacking energy: -141.888
Base-Backbone interact. energy: 1.302
local terms energy: -135.173626
where:
bonds (distance) C4'-P energy: -19.408
bonds (distance) P-C4' energy: -23.447
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -18.737
tors. eta vs tors. theta energy: -41.878
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: 1, replica: 2
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -615.538747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.538747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.599875 (E_RNA)
where:
Base-Base interactions energy: -451.293
where: short stacking energy: -170.137
Base-Backbone interact. energy: -0.239
local terms energy: -164.067965
where:
bonds (distance) C4'-P energy: -27.543
bonds (distance) P-C4' energy: -30.241
flat angles C4'-P-C4' energy: -32.074
flat angles P-C4'-P energy: -24.325
tors. eta vs tors. theta energy: -49.885
Dist. restrs. and SS energy: 0.061 (S_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: 409
Temperature: 0.950000
Total energy: -598.958779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.958779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.272165 (E_RNA)
where:
Base-Base interactions energy: -440.613
where: short stacking energy: -173.376
Base-Backbone interact. energy: -0.001
local terms energy: -158.659072
where:
bonds (distance) C4'-P energy: -26.502
bonds (distance) P-C4' energy: -33.392
flat angles C4'-P-C4' energy: -31.601
flat angles P-C4'-P energy: -18.239
tors. eta vs tors. theta energy: -48.925
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -598.221353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.221353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.269084 (E_RNA)
where:
Base-Base interactions energy: -439.751
where: short stacking energy: -166.440
Base-Backbone interact. energy: -0.158
local terms energy: -158.360992
where:
bonds (distance) C4'-P energy: -27.385
bonds (distance) P-C4' energy: -28.874
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -24.074
tors. eta vs tors. theta energy: -47.499
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -592.742068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.742068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.097298 (E_RNA)
where:
Base-Base interactions energy: -430.433
where: short stacking energy: -167.429
Base-Backbone interact. energy: -0.042
local terms energy: -162.622676
where:
bonds (distance) C4'-P energy: -29.861
bonds (distance) P-C4' energy: -29.436
flat angles C4'-P-C4' energy: -29.990
flat angles P-C4'-P energy: -22.351
tors. eta vs tors. theta energy: -50.985
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: 8
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -596.376085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.376085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.447259 (E_RNA)
where:
Base-Base interactions energy: -435.475
where: short stacking energy: -168.481
Base-Backbone interact. energy: -0.002
local terms energy: -160.970874
where:
bonds (distance) C4'-P energy: -28.720
bonds (distance) P-C4' energy: -24.912
flat angles C4'-P-C4' energy: -32.207
flat angles P-C4'-P energy: -26.700
tors. eta vs tors. theta energy: -48.432
Dist. restrs. and SS energy: 0.071 (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: 3
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -586.413526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.413526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.892614 (E_RNA)
where:
Base-Base interactions energy: -422.779
where: short stacking energy: -165.024
Base-Backbone interact. energy: -0.314
local terms energy: -163.800065
where:
bonds (distance) C4'-P energy: -28.581
bonds (distance) P-C4' energy: -26.952
flat angles C4'-P-C4' energy: -34.201
flat angles P-C4'-P energy: -24.104
tors. eta vs tors. theta energy: -49.961
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: 7, replica: 5
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -552.831929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.831929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.214991 (E_RNA)
where:
Base-Base interactions energy: -426.397
where: short stacking energy: -158.309
Base-Backbone interact. energy: -0.044
local terms energy: -126.883364
where:
bonds (distance) C4'-P energy: -22.663
bonds (distance) P-C4' energy: -7.069
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -47.421
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -561.806331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.806331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.619725 (E_RNA)
where:
Base-Base interactions energy: -415.208
where: short stacking energy: -163.925
Base-Backbone interact. energy: -0.263
local terms energy: -147.148758
where:
bonds (distance) C4'-P energy: -21.127
bonds (distance) P-C4' energy: -22.231
flat angles C4'-P-C4' energy: -30.441
flat angles P-C4'-P energy: -25.430
tors. eta vs tors. theta energy: -47.920
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -510.209714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.209714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.729442 (E_RNA)
where:
Base-Base interactions energy: -382.046
where: short stacking energy: -133.035
Base-Backbone interact. energy: -0.623
local terms energy: -128.060198
where:
bonds (distance) C4'-P energy: -23.237
bonds (distance) P-C4' energy: -29.790
flat angles C4'-P-C4' energy: -23.804
flat angles P-C4'-P energy: -12.934
tors. eta vs tors. theta energy: -38.294
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -491.997125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.997125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.034788 (E_RNA)
where:
Base-Base interactions energy: -365.529
where: short stacking energy: -132.110
Base-Backbone interact. energy: -0.885
local terms energy: -128.621475
where:
bonds (distance) C4'-P energy: -22.780
bonds (distance) P-C4' energy: -20.590
flat angles C4'-P-C4' energy: -31.985
flat angles P-C4'-P energy: -19.325
tors. eta vs tors. theta energy: -33.942
Dist. restrs. and SS energy: 3.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -613.896218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.896218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.393615 (E_RNA)
where:
Base-Base interactions energy: -449.770
where: short stacking energy: -175.242
Base-Backbone interact. energy: -0.000
local terms energy: -164.623400
where:
bonds (distance) C4'-P energy: -25.722
bonds (distance) P-C4' energy: -30.929
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -51.445
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -606.633779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.633779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.866883 (E_RNA)
where:
Base-Base interactions energy: -449.546
where: short stacking energy: -169.325
Base-Backbone interact. energy: -0.001
local terms energy: -157.319230
where:
bonds (distance) C4'-P energy: -19.599
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -33.620
flat angles P-C4'-P energy: -25.869
tors. eta vs tors. theta energy: -50.424
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -596.806465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.806465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.993973 (E_RNA)
where:
Base-Base interactions energy: -435.487
where: short stacking energy: -164.471
Base-Backbone interact. energy: -0.000
local terms energy: -161.655898
where:
bonds (distance) C4'-P energy: -26.652
bonds (distance) P-C4' energy: -29.978
flat angles C4'-P-C4' energy: -33.781
flat angles P-C4'-P energy: -25.206
tors. eta vs tors. theta energy: -46.039
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -590.886298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.886298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.045040 (E_RNA)
where:
Base-Base interactions energy: -444.177
where: short stacking energy: -173.563
Base-Backbone interact. energy: -0.002
local terms energy: -146.866168
where:
bonds (distance) C4'-P energy: -17.867
bonds (distance) P-C4' energy: -25.188
flat angles C4'-P-C4' energy: -31.293
flat angles P-C4'-P energy: -23.533
tors. eta vs tors. theta energy: -48.986
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -578.646235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.646235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.807333 (E_RNA)
where:
Base-Base interactions energy: -424.942
where: short stacking energy: -160.726
Base-Backbone interact. energy: -0.074
local terms energy: -153.791968
where:
bonds (distance) C4'-P energy: -30.366
bonds (distance) P-C4' energy: -23.153
flat angles C4'-P-C4' energy: -28.472
flat angles P-C4'-P energy: -25.221
tors. eta vs tors. theta energy: -46.579
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -575.006632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.006632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.124677 (E_RNA)
where:
Base-Base interactions energy: -434.419
where: short stacking energy: -166.744
Base-Backbone interact. energy: 0.482
local terms energy: -141.187739
where:
bonds (distance) C4'-P energy: -20.618
bonds (distance) P-C4' energy: -22.787
flat angles C4'-P-C4' energy: -28.396
flat angles P-C4'-P energy: -20.226
tors. eta vs tors. theta energy: -49.159
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -565.041959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.041959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.425475 (E_RNA)
where:
Base-Base interactions energy: -426.624
where: short stacking energy: -160.375
Base-Backbone interact. energy: -0.002
local terms energy: -138.799071
where:
bonds (distance) C4'-P energy: -20.737
bonds (distance) P-C4' energy: -25.104
flat angles C4'-P-C4' energy: -25.828
flat angles P-C4'-P energy: -21.238
tors. eta vs tors. theta energy: -45.892
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -569.223603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.223603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.493147 (E_RNA)
where:
Base-Base interactions energy: -424.185
where: short stacking energy: -158.391
Base-Backbone interact. energy: 2.784
local terms energy: -148.092524
where:
bonds (distance) C4'-P energy: -20.113
bonds (distance) P-C4' energy: -25.575
flat angles C4'-P-C4' energy: -31.212
flat angles P-C4'-P energy: -23.078
tors. eta vs tors. theta energy: -48.115
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -517.100582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.100582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.765268 (E_RNA)
where:
Base-Base interactions energy: -383.781
where: short stacking energy: -138.728
Base-Backbone interact. energy: -0.191
local terms energy: -134.793042
where:
bonds (distance) C4'-P energy: -24.441
bonds (distance) P-C4' energy: -23.781
flat angles C4'-P-C4' energy: -29.036
flat angles P-C4'-P energy: -20.476
tors. eta vs tors. theta energy: -37.060
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -525.893474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.893474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.444175 (E_RNA)
where:
Base-Base interactions energy: -395.522
where: short stacking energy: -140.824
Base-Backbone interact. energy: -0.479
local terms energy: -130.443935
where:
bonds (distance) C4'-P energy: -19.784
bonds (distance) P-C4' energy: -26.601
flat angles C4'-P-C4' energy: -28.491
flat angles P-C4'-P energy: -17.563
tors. eta vs tors. theta energy: -38.005
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -611.131141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.131141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.491039 (E_RNA)
where:
Base-Base interactions energy: -443.238
where: short stacking energy: -172.618
Base-Backbone interact. energy: -0.124
local terms energy: -168.731741
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -31.542
flat angles C4'-P-C4' energy: -34.464
flat angles P-C4'-P energy: -25.560
tors. eta vs tors. theta energy: -51.382
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -604.023856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.023856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.767596 (E_RNA)
where:
Base-Base interactions energy: -431.705
where: short stacking energy: -171.590
Base-Backbone interact. energy: -0.001
local terms energy: -173.061982
where:
bonds (distance) C4'-P energy: -29.755
bonds (distance) P-C4' energy: -33.695
flat angles C4'-P-C4' energy: -33.328
flat angles P-C4'-P energy: -26.038
tors. eta vs tors. theta energy: -50.246
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: 1
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -595.592464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.592464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.755693 (E_RNA)
where:
Base-Base interactions energy: -434.442
where: short stacking energy: -166.229
Base-Backbone interact. energy: -0.286
local terms energy: -162.379266
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -26.049
flat angles C4'-P-C4' energy: -36.050
flat angles P-C4'-P energy: -26.696
tors. eta vs tors. theta energy: -47.407
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -593.708864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.708864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.970300 (E_RNA)
where:
Base-Base interactions energy: -439.185
where: short stacking energy: -167.236
Base-Backbone interact. energy: -0.043
local terms energy: -154.742279
where:
bonds (distance) C4'-P energy: -31.050
bonds (distance) P-C4' energy: -29.289
flat angles C4'-P-C4' energy: -30.040
flat angles P-C4'-P energy: -17.977
tors. eta vs tors. theta energy: -46.386
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -589.597532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.597532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.804589 (E_RNA)
where:
Base-Base interactions energy: -428.252
where: short stacking energy: -161.499
Base-Backbone interact. energy: -0.123
local terms energy: -161.429034
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -30.398
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -23.420
tors. eta vs tors. theta energy: -50.531
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -582.033219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.033219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.116763 (E_RNA)
where:
Base-Base interactions energy: -425.371
where: short stacking energy: -164.329
Base-Backbone interact. energy: -0.545
local terms energy: -156.200433
where:
bonds (distance) C4'-P energy: -27.397
bonds (distance) P-C4' energy: -25.477
flat angles C4'-P-C4' energy: -33.248
flat angles P-C4'-P energy: -19.203
tors. eta vs tors. theta energy: -50.876
Dist. restrs. and SS energy: 0.084 (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: 5
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -550.565054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.565054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.738141 (E_RNA)
where:
Base-Base interactions energy: -418.140
where: short stacking energy: -156.266
Base-Backbone interact. energy: -0.026
local terms energy: -132.571707
where:
bonds (distance) C4'-P energy: -19.790
bonds (distance) P-C4' energy: -21.147
flat angles C4'-P-C4' energy: -24.232
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -47.373
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -547.848983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.848983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.168136 (E_RNA)
where:
Base-Base interactions energy: -414.978
where: short stacking energy: -158.720
Base-Backbone interact. energy: -0.174
local terms energy: -133.378782
where:
bonds (distance) C4'-P energy: -12.165
bonds (distance) P-C4' energy: -25.208
flat angles C4'-P-C4' energy: -29.402
flat angles P-C4'-P energy: -14.472
tors. eta vs tors. theta energy: -52.133
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -528.702573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.702573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.708610 (E_RNA)
where:
Base-Base interactions energy: -396.019
where: short stacking energy: -148.190
Base-Backbone interact. energy: 0.191
local terms energy: -133.880352
where:
bonds (distance) C4'-P energy: -30.726
bonds (distance) P-C4' energy: -17.799
flat angles C4'-P-C4' energy: -27.019
flat angles P-C4'-P energy: -19.872
tors. eta vs tors. theta energy: -38.465
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: 10, replica: 7
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -499.264955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.264955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.793507 (E_RNA)
where:
Base-Base interactions energy: -372.539
where: short stacking energy: -136.956
Base-Backbone interact. energy: -0.251
local terms energy: -131.004037
where:
bonds (distance) C4'-P energy: -22.560
bonds (distance) P-C4' energy: -23.845
flat angles C4'-P-C4' energy: -27.564
flat angles P-C4'-P energy: -17.823
tors. eta vs tors. theta energy: -39.213
Dist. restrs. and SS energy: 4.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -617.343456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.343456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.594167 (E_RNA)
where:
Base-Base interactions energy: -451.351
where: short stacking energy: -177.727
Base-Backbone interact. energy: -0.042
local terms energy: -166.621923
where:
bonds (distance) C4'-P energy: -31.456
bonds (distance) P-C4' energy: -23.506
flat angles C4'-P-C4' energy: -35.804
flat angles P-C4'-P energy: -25.674
tors. eta vs tors. theta energy: -50.182
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -605.707374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.707374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.078477 (E_RNA)
where:
Base-Base interactions energy: -440.987
where: short stacking energy: -172.723
Base-Backbone interact. energy: -0.505
local terms energy: -164.586416
where:
bonds (distance) C4'-P energy: -29.402
bonds (distance) P-C4' energy: -32.543
flat angles C4'-P-C4' energy: -32.215
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -49.576
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -603.078713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.078713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.204950 (E_RNA)
where:
Base-Base interactions energy: -438.580
where: short stacking energy: -164.092
Base-Backbone interact. energy: -0.001
local terms energy: -164.623711
where:
bonds (distance) C4'-P energy: -29.178
bonds (distance) P-C4' energy: -29.277
flat angles C4'-P-C4' energy: -33.833
flat angles P-C4'-P energy: -23.257
tors. eta vs tors. theta energy: -49.079
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -585.596521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.596521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.841609 (E_RNA)
where:
Base-Base interactions energy: -435.487
where: short stacking energy: -163.907
Base-Backbone interact. energy: -0.008
local terms energy: -151.571454
where:
bonds (distance) C4'-P energy: -24.078
bonds (distance) P-C4' energy: -30.135
flat angles C4'-P-C4' energy: -29.354
flat angles P-C4'-P energy: -20.039
tors. eta vs tors. theta energy: -47.965
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -581.888338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.888338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.020164 (E_RNA)
where:
Base-Base interactions energy: -431.508
where: short stacking energy: -166.297
Base-Backbone interact. energy: -0.058
local terms energy: -150.453204
where:
bonds (distance) C4'-P energy: -26.054
bonds (distance) P-C4' energy: -16.331
flat angles C4'-P-C4' energy: -34.838
flat angles P-C4'-P energy: -21.984
tors. eta vs tors. theta energy: -51.246
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -583.277534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.277534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.869222 (E_RNA)
where:
Base-Base interactions energy: -443.421
where: short stacking energy: -168.953
Base-Backbone interact. energy: -0.123
local terms energy: -140.325816
where:
bonds (distance) C4'-P energy: -16.344
bonds (distance) P-C4' energy: -25.442
flat angles C4'-P-C4' energy: -24.628
flat angles P-C4'-P energy: -23.012
tors. eta vs tors. theta energy: -50.899
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: 7, replica: 5
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -565.263681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.263681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.584110 (E_RNA)
where:
Base-Base interactions energy: -419.377
where: short stacking energy: -159.818
Base-Backbone interact. energy: -0.081
local terms energy: -146.126308
where:
bonds (distance) C4'-P energy: -23.215
bonds (distance) P-C4' energy: -25.926
flat angles C4'-P-C4' energy: -28.048
flat angles P-C4'-P energy: -20.502
tors. eta vs tors. theta energy: -48.436
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -550.311111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.311111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.549528 (E_RNA)
where:
Base-Base interactions energy: -408.302
where: short stacking energy: -147.886
Base-Backbone interact. energy: 1.326
local terms energy: -143.573492
where:
bonds (distance) C4'-P energy: -23.884
bonds (distance) P-C4' energy: -29.898
flat angles C4'-P-C4' energy: -25.771
flat angles P-C4'-P energy: -19.073
tors. eta vs tors. theta energy: -44.947
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -520.871642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.871642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.165017 (E_RNA)
where:
Base-Base interactions energy: -402.291
where: short stacking energy: -147.362
Base-Backbone interact. energy: 3.803
local terms energy: -122.677909
where:
bonds (distance) C4'-P energy: -12.415
bonds (distance) P-C4' energy: -28.335
flat angles C4'-P-C4' energy: -23.676
flat angles P-C4'-P energy: -17.786
tors. eta vs tors. theta energy: -40.466
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -504.061778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.061778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.418816 (E_RNA)
where:
Base-Base interactions energy: -367.991
where: short stacking energy: -130.307
Base-Backbone interact. energy: 0.596
local terms energy: -137.024378
where:
bonds (distance) C4'-P energy: -18.482
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -31.086
flat angles P-C4'-P energy: -22.160
tors. eta vs tors. theta energy: -38.293
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -606.050749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.050749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.430834 (E_RNA)
where:
Base-Base interactions energy: -442.671
where: short stacking energy: -171.435
Base-Backbone interact. energy: -0.047
local terms energy: -163.713403
where:
bonds (distance) C4'-P energy: -25.288
bonds (distance) P-C4' energy: -32.255
flat angles C4'-P-C4' energy: -33.235
flat angles P-C4'-P energy: -23.182
tors. eta vs tors. theta energy: -49.753
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -597.178110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.178110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.545073 (E_RNA)
where:
Base-Base interactions energy: -438.244
where: short stacking energy: -163.750
Base-Backbone interact. energy: -0.280
local terms energy: -159.020652
where:
bonds (distance) C4'-P energy: -24.631
bonds (distance) P-C4' energy: -28.362
flat angles C4'-P-C4' energy: -31.016
flat angles P-C4'-P energy: -24.462
tors. eta vs tors. theta energy: -50.549
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -604.511524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.511524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.903457 (E_RNA)
where:
Base-Base interactions energy: -438.004
where: short stacking energy: -164.033
Base-Backbone interact. energy: -0.156
local terms energy: -166.743525
where:
bonds (distance) C4'-P energy: -25.788
bonds (distance) P-C4' energy: -32.302
flat angles C4'-P-C4' energy: -30.509
flat angles P-C4'-P energy: -27.563
tors. eta vs tors. theta energy: -50.581
Dist. restrs. and SS energy: 0.392 (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: 8
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -588.432101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.432101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.894457 (E_RNA)
where:
Base-Base interactions energy: -435.122
where: short stacking energy: -170.817
Base-Backbone interact. energy: -0.003
local terms energy: -153.769953
where:
bonds (distance) C4'-P energy: -20.833
bonds (distance) P-C4' energy: -25.409
flat angles C4'-P-C4' energy: -31.281
flat angles P-C4'-P energy: -25.837
tors. eta vs tors. theta energy: -50.411
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -582.384491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.384491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.571312 (E_RNA)
where:
Base-Base interactions energy: -426.331
where: short stacking energy: -162.558
Base-Backbone interact. energy: -0.002
local terms energy: -156.975727
where:
bonds (distance) C4'-P energy: -24.717
bonds (distance) P-C4' energy: -29.655
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -24.283
tors. eta vs tors. theta energy: -47.677
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -568.402664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.402664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.610165 (E_RNA)
where:
Base-Base interactions energy: -424.348
where: short stacking energy: -157.521
Base-Backbone interact. energy: -0.036
local terms energy: -144.226269
where:
bonds (distance) C4'-P energy: -23.670
bonds (distance) P-C4' energy: -20.756
flat angles C4'-P-C4' energy: -30.567
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -48.561
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -579.628715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.628715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.891680 (E_RNA)
where:
Base-Base interactions energy: -425.140
where: short stacking energy: -163.294
Base-Backbone interact. energy: -0.166
local terms energy: -154.585026
where:
bonds (distance) C4'-P energy: -22.592
bonds (distance) P-C4' energy: -25.686
flat angles C4'-P-C4' energy: -30.263
flat angles P-C4'-P energy: -26.114
tors. eta vs tors. theta energy: -49.929
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: 8, replica: 4
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -516.466897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.466897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.554309 (E_RNA)
where:
Base-Base interactions energy: -386.661
where: short stacking energy: -145.483
Base-Backbone interact. energy: -0.198
local terms energy: -131.694581
where:
bonds (distance) C4'-P energy: -19.776
bonds (distance) P-C4' energy: -25.251
flat angles C4'-P-C4' energy: -26.580
flat angles P-C4'-P energy: -19.834
tors. eta vs tors. theta energy: -40.253
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: 10
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -541.583606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.583606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.883016 (E_RNA)
where:
Base-Base interactions energy: -409.043
where: short stacking energy: -152.395
Base-Backbone interact. energy: -0.007
local terms energy: -132.833789
where:
bonds (distance) C4'-P energy: -15.831
bonds (distance) P-C4' energy: -18.629
flat angles C4'-P-C4' energy: -31.358
flat angles P-C4'-P energy: -19.007
tors. eta vs tors. theta energy: -48.009
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: 10, replica: 7
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -519.803287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.803287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.125460 (E_RNA)
where:
Base-Base interactions energy: -389.800
where: short stacking energy: -134.896
Base-Backbone interact. energy: 0.618
local terms energy: -130.943097
where:
bonds (distance) C4'-P energy: -17.897
bonds (distance) P-C4' energy: -29.582
flat angles C4'-P-C4' energy: -28.134
flat angles P-C4'-P energy: -16.588
tors. eta vs tors. theta energy: -38.742
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -604.854595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.854595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.945722 (E_RNA)
where:
Base-Base interactions energy: -448.171
where: short stacking energy: -165.463
Base-Backbone interact. energy: -0.006
local terms energy: -156.769158
where:
bonds (distance) C4'-P energy: -24.608
bonds (distance) P-C4' energy: -25.608
flat angles C4'-P-C4' energy: -30.836
flat angles P-C4'-P energy: -25.231
tors. eta vs tors. theta energy: -50.486
Dist. restrs. and SS energy: 0.091 (S_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: 414
Temperature: 0.950000
Total energy: -603.082900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.082900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.237570 (E_RNA)
where:
Base-Base interactions energy: -447.259
where: short stacking energy: -169.828
Base-Backbone interact. energy: -0.002
local terms energy: -155.976119
where:
bonds (distance) C4'-P energy: -27.778
bonds (distance) P-C4' energy: -25.169
flat angles C4'-P-C4' energy: -29.393
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -49.704
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -593.232409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.232409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.295458 (E_RNA)
where:
Base-Base interactions energy: -439.475
where: short stacking energy: -162.675
Base-Backbone interact. energy: -0.013
local terms energy: -153.807087
where:
bonds (distance) C4'-P energy: -29.248
bonds (distance) P-C4' energy: -23.499
flat angles C4'-P-C4' energy: -29.692
flat angles P-C4'-P energy: -21.872
tors. eta vs tors. theta energy: -49.496
Dist. restrs. and SS energy: 0.063 (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: 9
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -586.835653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.835653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.078074 (E_RNA)
where:
Base-Base interactions energy: -432.400
where: short stacking energy: -164.964
Base-Backbone interact. energy: -0.047
local terms energy: -154.631566
where:
bonds (distance) C4'-P energy: -28.575
bonds (distance) P-C4' energy: -25.074
flat angles C4'-P-C4' energy: -31.826
flat angles P-C4'-P energy: -18.993
tors. eta vs tors. theta energy: -50.164
Dist. restrs. and SS energy: 0.242 (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: 5
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -577.933583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.933583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.273405 (E_RNA)
where:
Base-Base interactions energy: -427.469
where: short stacking energy: -166.557
Base-Backbone interact. energy: -0.005
local terms energy: -150.798767
where:
bonds (distance) C4'-P energy: -23.410
bonds (distance) P-C4' energy: -26.583
flat angles C4'-P-C4' energy: -31.679
flat angles P-C4'-P energy: -19.374
tors. eta vs tors. theta energy: -49.752
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: 6, replica: 1
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -581.492382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.492382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.591841 (E_RNA)
where:
Base-Base interactions energy: -430.539
where: short stacking energy: -159.836
Base-Backbone interact. energy: -0.455
local terms energy: -150.597413
where:
bonds (distance) C4'-P energy: -25.083
bonds (distance) P-C4' energy: -24.982
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -23.574
tors. eta vs tors. theta energy: -48.589
Dist. restrs. and SS energy: 0.099 (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: 414
Temperature: 1.200000
Total energy: -537.174466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.174466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.026027 (E_RNA)
where:
Base-Base interactions energy: -399.045
where: short stacking energy: -149.625
Base-Backbone interact. energy: 0.392
local terms energy: -139.372502
where:
bonds (distance) C4'-P energy: -20.390
bonds (distance) P-C4' energy: -24.768
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -19.901
tors. eta vs tors. theta energy: -42.640
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: 8, replica: 3
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -576.479781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.479781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.825233 (E_RNA)
where:
Base-Base interactions energy: -421.737
where: short stacking energy: -163.696
Base-Backbone interact. energy: -0.241
local terms energy: -154.847455
where:
bonds (distance) C4'-P energy: -25.011
bonds (distance) P-C4' energy: -22.244
flat angles C4'-P-C4' energy: -33.104
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -50.895
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: 9, replica: 10
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -544.557542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.557542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.174792 (E_RNA)
where:
Base-Base interactions energy: -405.448
where: short stacking energy: -149.095
Base-Backbone interact. energy: -0.006
local terms energy: -139.720645
where:
bonds (distance) C4'-P energy: -23.291
bonds (distance) P-C4' energy: -24.510
flat angles C4'-P-C4' energy: -27.817
flat angles P-C4'-P energy: -16.564
tors. eta vs tors. theta energy: -47.539
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: 10, replica: 7
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -509.964470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.964470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.335237 (E_RNA)
where:
Base-Base interactions energy: -394.281
where: short stacking energy: -142.877
Base-Backbone interact. energy: -1.010
local terms energy: -115.044979
where:
bonds (distance) C4'-P energy: -20.495
bonds (distance) P-C4' energy: -19.434
flat angles C4'-P-C4' energy: -21.613
flat angles P-C4'-P energy: -17.416
tors. eta vs tors. theta energy: -36.087
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -604.532301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.532301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.831761 (E_RNA)
where:
Base-Base interactions energy: -436.792
where: short stacking energy: -162.794
Base-Backbone interact. energy: -0.003
local terms energy: -168.036259
where:
bonds (distance) C4'-P energy: -25.279
bonds (distance) P-C4' energy: -30.651
flat angles C4'-P-C4' energy: -33.395
flat angles P-C4'-P energy: -28.823
tors. eta vs tors. theta energy: -49.889
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: 2, replica: 2
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -606.401903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.401903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.775622 (E_RNA)
where:
Base-Base interactions energy: -437.222
where: short stacking energy: -168.453
Base-Backbone interact. energy: -0.164
local terms energy: -169.389304
where:
bonds (distance) C4'-P energy: -25.983
bonds (distance) P-C4' energy: -32.238
flat angles C4'-P-C4' energy: -32.966
flat angles P-C4'-P energy: -25.794
tors. eta vs tors. theta energy: -52.409
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -595.571182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.571182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.817158 (E_RNA)
where:
Base-Base interactions energy: -449.454
where: short stacking energy: -171.493
Base-Backbone interact. energy: -0.001
local terms energy: -146.362761
where:
bonds (distance) C4'-P energy: -25.035
bonds (distance) P-C4' energy: -20.924
flat angles C4'-P-C4' energy: -32.918
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -47.071
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -586.036006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.036006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.114433 (E_RNA)
where:
Base-Base interactions energy: -436.544
where: short stacking energy: -167.712
Base-Backbone interact. energy: -0.042
local terms energy: -149.528818
where:
bonds (distance) C4'-P energy: -22.122
bonds (distance) P-C4' energy: -27.200
flat angles C4'-P-C4' energy: -27.446
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -48.305
Dist. restrs. and SS energy: 0.078 (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: 415
Temperature: 1.100000
Total energy: -578.537064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.537064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.969300 (E_RNA)
where:
Base-Base interactions energy: -427.855
where: short stacking energy: -159.830
Base-Backbone interact. energy: -0.298
local terms energy: -150.816358
where:
bonds (distance) C4'-P energy: -24.893
bonds (distance) P-C4' energy: -26.670
flat angles C4'-P-C4' energy: -31.069
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -46.787
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: 6, replica: 4
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -554.154085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.154085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.663630 (E_RNA)
where:
Base-Base interactions energy: -408.803
where: short stacking energy: -152.459
Base-Backbone interact. energy: 2.619
local terms energy: -148.480288
where:
bonds (distance) C4'-P energy: -29.770
bonds (distance) P-C4' energy: -27.325
flat angles C4'-P-C4' energy: -31.035
flat angles P-C4'-P energy: -18.734
tors. eta vs tors. theta energy: -41.617
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: 7, replica: 1
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -567.377658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.377658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.261625 (E_RNA)
where:
Base-Base interactions energy: -417.009
where: short stacking energy: -157.543
Base-Backbone interact. energy: -0.280
local terms energy: -150.973029
where:
bonds (distance) C4'-P energy: -28.089
bonds (distance) P-C4' energy: -18.851
flat angles C4'-P-C4' energy: -30.954
flat angles P-C4'-P energy: -23.326
tors. eta vs tors. theta energy: -49.753
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: 8, replica: 10
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -552.528170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.528170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.855902 (E_RNA)
where:
Base-Base interactions energy: -413.252
where: short stacking energy: -155.616
Base-Backbone interact. energy: -0.199
local terms energy: -140.549103
where:
bonds (distance) C4'-P energy: -15.347
bonds (distance) P-C4' energy: -29.952
flat angles C4'-P-C4' energy: -28.738
flat angles P-C4'-P energy: -19.577
tors. eta vs tors. theta energy: -46.935
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -564.652944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.652944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.040527 (E_RNA)
where:
Base-Base interactions energy: -418.078
where: short stacking energy: -159.256
Base-Backbone interact. energy: -0.001
local terms energy: -146.961967
where:
bonds (distance) C4'-P energy: -23.675
bonds (distance) P-C4' energy: -17.646
flat angles C4'-P-C4' energy: -31.749
flat angles P-C4'-P energy: -26.472
tors. eta vs tors. theta energy: -47.420
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -505.042331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.042331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.795880 (E_RNA)
where:
Base-Base interactions energy: -385.024
where: short stacking energy: -143.415
Base-Backbone interact. energy: -0.072
local terms energy: -124.699446
where:
bonds (distance) C4'-P energy: -24.122
bonds (distance) P-C4' energy: -18.244
flat angles C4'-P-C4' energy: -26.703
flat angles P-C4'-P energy: -17.499
tors. eta vs tors. theta energy: -38.133
Dist. restrs. and SS energy: 4.754 (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: 6
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -612.853422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.853422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.112476 (E_RNA)
where:
Base-Base interactions energy: -448.974
where: short stacking energy: -170.656
Base-Backbone interact. energy: -0.001
local terms energy: -164.137154
where:
bonds (distance) C4'-P energy: -32.101
bonds (distance) P-C4' energy: -27.177
flat angles C4'-P-C4' energy: -30.661
flat angles P-C4'-P energy: -24.666
tors. eta vs tors. theta energy: -49.532
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -602.571335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.571335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.829204 (E_RNA)
where:
Base-Base interactions energy: -439.431
where: short stacking energy: -168.264
Base-Backbone interact. energy: 0.289
local terms energy: -163.765323
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -29.664
flat angles C4'-P-C4' energy: -32.186
flat angles P-C4'-P energy: -24.927
tors. eta vs tors. theta energy: -49.500
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -595.706747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.706747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.886040 (E_RNA)
where:
Base-Base interactions energy: -438.042
where: short stacking energy: -166.468
Base-Backbone interact. energy: -0.043
local terms energy: -157.800997
where:
bonds (distance) C4'-P energy: -25.281
bonds (distance) P-C4' energy: -29.526
flat angles C4'-P-C4' energy: -32.724
flat angles P-C4'-P energy: -19.269
tors. eta vs tors. theta energy: -51.002
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -589.624103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.624103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.221587 (E_RNA)
where:
Base-Base interactions energy: -433.638
where: short stacking energy: -166.257
Base-Backbone interact. energy: -0.001
local terms energy: -156.582018
where:
bonds (distance) C4'-P energy: -28.781
bonds (distance) P-C4' energy: -19.690
flat angles C4'-P-C4' energy: -31.947
flat angles P-C4'-P energy: -25.452
tors. eta vs tors. theta energy: -50.713
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: 5, replica: 5
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -571.250277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.250277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.574093 (E_RNA)
where:
Base-Base interactions energy: -421.811
where: short stacking energy: -160.619
Base-Backbone interact. energy: -0.002
local terms energy: -150.112743
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -30.195
flat angles C4'-P-C4' energy: -26.508
flat angles P-C4'-P energy: -19.351
tors. eta vs tors. theta energy: -50.855
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -540.362914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.362914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.700328 (E_RNA)
where:
Base-Base interactions energy: -399.043
where: short stacking energy: -148.694
Base-Backbone interact. energy: -1.037
local terms energy: -140.620216
where:
bonds (distance) C4'-P energy: -23.421
bonds (distance) P-C4' energy: -27.525
flat angles C4'-P-C4' energy: -28.894
flat angles P-C4'-P energy: -18.419
tors. eta vs tors. theta energy: -42.362
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -574.439492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.439492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.116945 (E_RNA)
where:
Base-Base interactions energy: -427.265
where: short stacking energy: -165.913
Base-Backbone interact. energy: -0.001
local terms energy: -147.850930
where:
bonds (distance) C4'-P energy: -16.683
bonds (distance) P-C4' energy: -26.042
flat angles C4'-P-C4' energy: -34.474
flat angles P-C4'-P energy: -19.457
tors. eta vs tors. theta energy: -51.195
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -559.574375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.574375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.269886 (E_RNA)
where:
Base-Base interactions energy: -421.182
where: short stacking energy: -168.157
Base-Backbone interact. energy: -0.047
local terms energy: -139.041521
where:
bonds (distance) C4'-P energy: -27.010
bonds (distance) P-C4' energy: -19.570
flat angles C4'-P-C4' energy: -27.674
flat angles P-C4'-P energy: -17.750
tors. eta vs tors. theta energy: -47.038
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -519.393154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.393154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.317467 (E_RNA)
where:
Base-Base interactions energy: -388.163
where: short stacking energy: -147.144
Base-Backbone interact. energy: 1.207
local terms energy: -133.360794
where:
bonds (distance) C4'-P energy: -26.454
bonds (distance) P-C4' energy: -25.091
flat angles C4'-P-C4' energy: -27.373
flat angles P-C4'-P energy: -16.574
tors. eta vs tors. theta energy: -37.869
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: 3
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -561.930677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.930677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.397640 (E_RNA)
where:
Base-Base interactions energy: -421.506
where: short stacking energy: -158.023
Base-Backbone interact. energy: -0.159
local terms energy: -140.732200
where:
bonds (distance) C4'-P energy: -19.867
bonds (distance) P-C4' energy: -23.277
flat angles C4'-P-C4' energy: -32.437
flat angles P-C4'-P energy: -19.384
tors. eta vs tors. theta energy: -45.767
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: 1, replica: 6
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -607.510611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.510611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.571310 (E_RNA)
where:
Base-Base interactions energy: -442.641
where: short stacking energy: -172.642
Base-Backbone interact. energy: -0.029
local terms energy: -164.901199
where:
bonds (distance) C4'-P energy: -24.954
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -35.490
flat angles P-C4'-P energy: -23.498
tors. eta vs tors. theta energy: -49.721
Dist. restrs. and SS energy: 0.061 (S_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: 417
Temperature: 0.950000
Total energy: -606.508680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.508680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.636781 (E_RNA)
where:
Base-Base interactions energy: -441.199
where: short stacking energy: -168.227
Base-Backbone interact. energy: -0.000
local terms energy: -165.437732
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -32.858
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -26.751
tors. eta vs tors. theta energy: -46.759
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -591.503504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.503504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.913868 (E_RNA)
where:
Base-Base interactions energy: -436.115
where: short stacking energy: -168.433
Base-Backbone interact. energy: -0.005
local terms energy: -155.794158
where:
bonds (distance) C4'-P energy: -23.815
bonds (distance) P-C4' energy: -25.535
flat angles C4'-P-C4' energy: -32.959
flat angles P-C4'-P energy: -26.312
tors. eta vs tors. theta energy: -47.173
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -593.890096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.890096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.319246 (E_RNA)
where:
Base-Base interactions energy: -436.890
where: short stacking energy: -170.230
Base-Backbone interact. energy: -0.279
local terms energy: -157.721765
where:
bonds (distance) C4'-P energy: -21.747
bonds (distance) P-C4' energy: -31.805
flat angles C4'-P-C4' energy: -32.171
flat angles P-C4'-P energy: -20.441
tors. eta vs tors. theta energy: -51.557
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -566.706515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.706515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.358657 (E_RNA)
where:
Base-Base interactions energy: -414.284
where: short stacking energy: -158.176
Base-Backbone interact. energy: -0.203
local terms energy: -152.871876
where:
bonds (distance) C4'-P energy: -21.410
bonds (distance) P-C4' energy: -32.604
flat angles C4'-P-C4' energy: -27.131
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -49.881
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: 6, replica: 1
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -581.519087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.519087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.906834 (E_RNA)
where:
Base-Base interactions energy: -435.508
where: short stacking energy: -166.441
Base-Backbone interact. energy: -0.002
local terms energy: -146.397072
where:
bonds (distance) C4'-P energy: -20.494
bonds (distance) P-C4' energy: -27.036
flat angles C4'-P-C4' energy: -28.525
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -44.563
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -536.010782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.010782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.392682 (E_RNA)
where:
Base-Base interactions energy: -398.261
where: short stacking energy: -148.732
Base-Backbone interact. energy: 1.822
local terms energy: -139.953270
where:
bonds (distance) C4'-P energy: -24.208
bonds (distance) P-C4' energy: -27.006
flat angles C4'-P-C4' energy: -26.878
flat angles P-C4'-P energy: -19.279
tors. eta vs tors. theta energy: -42.583
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -570.595531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.595531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.743392 (E_RNA)
where:
Base-Base interactions energy: -430.585
where: short stacking energy: -164.426
Base-Backbone interact. energy: -0.280
local terms energy: -140.431395
where:
bonds (distance) C4'-P energy: -19.960
bonds (distance) P-C4' energy: -21.674
flat angles C4'-P-C4' energy: -30.714
flat angles P-C4'-P energy: -22.135
tors. eta vs tors. theta energy: -45.949
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -504.820378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.820378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.192068 (E_RNA)
where:
Base-Base interactions energy: -374.901
where: short stacking energy: -142.183
Base-Backbone interact. energy: -0.644
local terms energy: -130.646330
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -21.690
flat angles C4'-P-C4' energy: -26.309
flat angles P-C4'-P energy: -19.577
tors. eta vs tors. theta energy: -38.836
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: 10, replica: 3
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -556.703708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.703708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.639080 (E_RNA)
where:
Base-Base interactions energy: -411.121
where: short stacking energy: -160.005
Base-Backbone interact. energy: -0.000
local terms energy: -147.518080
where:
bonds (distance) C4'-P energy: -15.108
bonds (distance) P-C4' energy: -27.720
flat angles C4'-P-C4' energy: -33.536
flat angles P-C4'-P energy: -22.025
tors. eta vs tors. theta energy: -49.129
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: 1, replica: 9
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -609.073434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.073434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.172377 (E_RNA)
where:
Base-Base interactions energy: -438.518
where: short stacking energy: -167.042
Base-Backbone interact. energy: -0.000
local terms energy: -170.654289
where:
bonds (distance) C4'-P energy: -29.265
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -37.136
flat angles P-C4'-P energy: -22.930
tors. eta vs tors. theta energy: -50.955
Dist. restrs. and SS energy: 0.099 (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: 6
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -592.799854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.799854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.130826 (E_RNA)
where:
Base-Base interactions energy: -438.836
where: short stacking energy: -166.125
Base-Backbone interact. energy: -0.123
local terms energy: -154.172399
where:
bonds (distance) C4'-P energy: -21.188
bonds (distance) P-C4' energy: -29.447
flat angles C4'-P-C4' energy: -33.653
flat angles P-C4'-P energy: -22.942
tors. eta vs tors. theta energy: -46.942
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -598.037410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.037410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.324893 (E_RNA)
where:
Base-Base interactions energy: -430.441
where: short stacking energy: -164.543
Base-Backbone interact. energy: -0.830
local terms energy: -168.558609
where:
bonds (distance) C4'-P energy: -29.774
bonds (distance) P-C4' energy: -29.540
flat angles C4'-P-C4' energy: -31.800
flat angles P-C4'-P energy: -26.719
tors. eta vs tors. theta energy: -50.726
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -592.168780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.168780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.417554 (E_RNA)
where:
Base-Base interactions energy: -434.606
where: short stacking energy: -171.313
Base-Backbone interact. energy: -0.001
local terms energy: -157.810345
where:
bonds (distance) C4'-P energy: -28.167
bonds (distance) P-C4' energy: -29.348
flat angles C4'-P-C4' energy: -29.723
flat angles P-C4'-P energy: -20.319
tors. eta vs tors. theta energy: -50.253
Dist. restrs. and SS energy: 0.249 (S_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: 418
Temperature: 1.100000
Total energy: -584.486129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.486129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.531394 (E_RNA)
where:
Base-Base interactions energy: -436.910
where: short stacking energy: -166.368
Base-Backbone interact. energy: -0.001
local terms energy: -147.620216
where:
bonds (distance) C4'-P energy: -24.732
bonds (distance) P-C4' energy: -21.367
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -18.263
tors. eta vs tors. theta energy: -49.802
Dist. restrs. and SS energy: 0.045 (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: 5
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -568.741589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.741589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.963877 (E_RNA)
where:
Base-Base interactions energy: -425.591
where: short stacking energy: -154.069
Base-Backbone interact. energy: -0.092
local terms energy: -143.281192
where:
bonds (distance) C4'-P energy: -20.603
bonds (distance) P-C4' energy: -27.934
flat angles C4'-P-C4' energy: -28.606
flat angles P-C4'-P energy: -17.853
tors. eta vs tors. theta energy: -48.284
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -557.335381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.335381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.976301 (E_RNA)
where:
Base-Base interactions energy: -417.547
where: short stacking energy: -160.211
Base-Backbone interact. energy: -0.001
local terms energy: -140.428468
where:
bonds (distance) C4'-P energy: -9.014
bonds (distance) P-C4' energy: -31.297
flat angles C4'-P-C4' energy: -29.815
flat angles P-C4'-P energy: -23.221
tors. eta vs tors. theta energy: -47.082
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: 4
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -528.383218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.383218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.852880 (E_RNA)
where:
Base-Base interactions energy: -388.275
where: short stacking energy: -145.352
Base-Backbone interact. energy: 1.616
local terms energy: -142.194180
where:
bonds (distance) C4'-P energy: -22.896
bonds (distance) P-C4' energy: -28.204
flat angles C4'-P-C4' energy: -31.441
flat angles P-C4'-P energy: -21.855
tors. eta vs tors. theta energy: -37.798
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -552.667079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.667079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.211075 (E_RNA)
where:
Base-Base interactions energy: -411.826
where: short stacking energy: -162.902
Base-Backbone interact. energy: -0.577
local terms energy: -140.808889
where:
bonds (distance) C4'-P energy: -15.704
bonds (distance) P-C4' energy: -21.363
flat angles C4'-P-C4' energy: -32.441
flat angles P-C4'-P energy: -22.280
tors. eta vs tors. theta energy: -49.021
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -488.705981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.705981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.083394 (E_RNA)
where:
Base-Base interactions energy: -380.681
where: short stacking energy: -145.626
Base-Backbone interact. energy: 2.473
local terms energy: -111.874953
where:
bonds (distance) C4'-P energy: -9.261
bonds (distance) P-C4' energy: -21.306
flat angles C4'-P-C4' energy: -29.685
flat angles P-C4'-P energy: -16.411
tors. eta vs tors. theta energy: -35.212
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: 9
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -614.444708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.444708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.476775 (E_RNA)
where:
Base-Base interactions energy: -452.386
where: short stacking energy: -171.810
Base-Backbone interact. energy: -0.000
local terms energy: -162.090477
where:
bonds (distance) C4'-P energy: -26.967
bonds (distance) P-C4' energy: -26.536
flat angles C4'-P-C4' energy: -34.164
flat angles P-C4'-P energy: -23.142
tors. eta vs tors. theta energy: -51.281
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -593.088609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.088609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.271986 (E_RNA)
where:
Base-Base interactions energy: -435.227
where: short stacking energy: -164.775
Base-Backbone interact. energy: -0.008
local terms energy: -158.036964
where:
bonds (distance) C4'-P energy: -27.047
bonds (distance) P-C4' energy: -28.544
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -22.330
tors. eta vs tors. theta energy: -49.487
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -604.696141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.696141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.179478 (E_RNA)
where:
Base-Base interactions energy: -442.371
where: short stacking energy: -171.528
Base-Backbone interact. energy: -0.042
local terms energy: -164.106301
where:
bonds (distance) C4'-P energy: -32.643
bonds (distance) P-C4' energy: -25.862
flat angles C4'-P-C4' energy: -33.059
flat angles P-C4'-P energy: -21.118
tors. eta vs tors. theta energy: -51.424
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -590.519708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.519708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.581538 (E_RNA)
where:
Base-Base interactions energy: -435.717
where: short stacking energy: -168.613
Base-Backbone interact. energy: -0.009
local terms energy: -154.855838
where:
bonds (distance) C4'-P energy: -23.468
bonds (distance) P-C4' energy: -24.880
flat angles C4'-P-C4' energy: -31.758
flat angles P-C4'-P energy: -25.831
tors. eta vs tors. theta energy: -48.920
Dist. restrs. and SS energy: 0.062 (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: 2
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -591.416175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.416175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.662795 (E_RNA)
where:
Base-Base interactions energy: -441.816
where: short stacking energy: -164.368
Base-Backbone interact. energy: -0.005
local terms energy: -150.086935
where:
bonds (distance) C4'-P energy: -25.850
bonds (distance) P-C4' energy: -20.744
flat angles C4'-P-C4' energy: -29.433
flat angles P-C4'-P energy: -22.259
tors. eta vs tors. theta energy: -51.800
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -572.544372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.544372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.569747 (E_RNA)
where:
Base-Base interactions energy: -428.586
where: short stacking energy: -166.537
Base-Backbone interact. energy: -0.003
local terms energy: -143.981462
where:
bonds (distance) C4'-P energy: -19.138
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -29.436
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -48.218
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -568.843841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.843841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.226154 (E_RNA)
where:
Base-Base interactions energy: -418.869
where: short stacking energy: -162.256
Base-Backbone interact. energy: -0.212
local terms energy: -150.144885
where:
bonds (distance) C4'-P energy: -22.836
bonds (distance) P-C4' energy: -29.232
flat angles C4'-P-C4' energy: -31.190
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -47.644
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -559.019625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.019625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.666039 (E_RNA)
where:
Base-Base interactions energy: -409.716
where: short stacking energy: -155.295
Base-Backbone interact. energy: -0.631
local terms energy: -149.319807
where:
bonds (distance) C4'-P energy: -25.073
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -31.265
flat angles P-C4'-P energy: -23.030
tors. eta vs tors. theta energy: -47.323
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: 9, replica: 4
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -495.847188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.847188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.404954 (E_RNA)
where:
Base-Base interactions energy: -380.290
where: short stacking energy: -141.095
Base-Backbone interact. energy: 3.665
local terms energy: -120.780216
where:
bonds (distance) C4'-P energy: -13.975
bonds (distance) P-C4' energy: -22.954
flat angles C4'-P-C4' energy: -25.935
flat angles P-C4'-P energy: -19.851
tors. eta vs tors. theta energy: -38.065
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: 10, replica: 7
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -479.035690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.035690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.799667 (E_RNA)
where:
Base-Base interactions energy: -360.808
where: short stacking energy: -127.946
Base-Backbone interact. energy: 0.452
local terms energy: -120.444218
where:
bonds (distance) C4'-P energy: -24.901
bonds (distance) P-C4' energy: -21.261
flat angles C4'-P-C4' energy: -27.338
flat angles P-C4'-P energy: -11.496
tors. eta vs tors. theta energy: -35.448
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: 1, replica: 6
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -606.397298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.397298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.452792 (E_RNA)
where:
Base-Base interactions energy: -445.183
where: short stacking energy: -171.913
Base-Backbone interact. energy: -0.003
local terms energy: -161.266158
where:
bonds (distance) C4'-P energy: -25.238
bonds (distance) P-C4' energy: -27.895
flat angles C4'-P-C4' energy: -35.252
flat angles P-C4'-P energy: -24.728
tors. eta vs tors. theta energy: -48.154
Dist. restrs. and SS energy: 0.055 (S_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: 420
Temperature: 0.950000
Total energy: -602.630147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.630147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.985606 (E_RNA)
where:
Base-Base interactions energy: -437.109
where: short stacking energy: -168.579
Base-Backbone interact. energy: -0.240
local terms energy: -165.636588
where:
bonds (distance) C4'-P energy: -30.812
bonds (distance) P-C4' energy: -29.327
flat angles C4'-P-C4' energy: -32.983
flat angles P-C4'-P energy: -24.512
tors. eta vs tors. theta energy: -48.003
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: 3, replica: 8
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -596.522990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.522990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.751752 (E_RNA)
where:
Base-Base interactions energy: -439.214
where: short stacking energy: -159.215
Base-Backbone interact. energy: -0.002
local terms energy: -158.125910
where:
bonds (distance) C4'-P energy: -24.957
bonds (distance) P-C4' energy: -27.432
flat angles C4'-P-C4' energy: -33.356
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -50.604
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -584.746292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.746292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.930211 (E_RNA)
where:
Base-Base interactions energy: -432.635
where: short stacking energy: -163.082
Base-Backbone interact. energy: -0.180
local terms energy: -152.115277
where:
bonds (distance) C4'-P energy: -26.520
bonds (distance) P-C4' energy: -23.421
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -48.139
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -569.784649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.784649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.182707 (E_RNA)
where:
Base-Base interactions energy: -421.220
where: short stacking energy: -154.875
Base-Backbone interact. energy: -0.041
local terms energy: -148.921274
where:
bonds (distance) C4'-P energy: -32.035
bonds (distance) P-C4' energy: -20.758
flat angles C4'-P-C4' energy: -25.695
flat angles P-C4'-P energy: -20.583
tors. eta vs tors. theta energy: -49.850
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -578.959977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.959977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.263031 (E_RNA)
where:
Base-Base interactions energy: -423.526
where: short stacking energy: -162.175
Base-Backbone interact. energy: -0.002
local terms energy: -156.721488
where:
bonds (distance) C4'-P energy: -24.954
bonds (distance) P-C4' energy: -29.685
flat angles C4'-P-C4' energy: -31.722
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -48.136
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -578.876767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.876767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.069662 (E_RNA)
where:
Base-Base interactions energy: -419.732
where: short stacking energy: -159.125
Base-Backbone interact. energy: -0.000
local terms energy: -159.336990
where:
bonds (distance) C4'-P energy: -24.273
bonds (distance) P-C4' energy: -29.292
flat angles C4'-P-C4' energy: -32.442
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -51.014
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -564.215008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.215008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.732155 (E_RNA)
where:
Base-Base interactions energy: -416.137
where: short stacking energy: -154.210
Base-Backbone interact. energy: -0.001
local terms energy: -148.595021
where:
bonds (distance) C4'-P energy: -24.268
bonds (distance) P-C4' energy: -20.288
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -50.466
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -514.316338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.316338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.023379 (E_RNA)
where:
Base-Base interactions energy: -384.372
where: short stacking energy: -141.717
Base-Backbone interact. energy: 0.686
local terms energy: -131.336961
where:
bonds (distance) C4'-P energy: -26.413
bonds (distance) P-C4' energy: -24.151
flat angles C4'-P-C4' energy: -27.105
flat angles P-C4'-P energy: -17.826
tors. eta vs tors. theta energy: -35.843
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: 10, replica: 4
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -514.738330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.738330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.944821 (E_RNA)
where:
Base-Base interactions energy: -382.296
where: short stacking energy: -138.107
Base-Backbone interact. energy: -0.089
local terms energy: -133.559683
where:
bonds (distance) C4'-P energy: -21.358
bonds (distance) P-C4' energy: -20.849
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -21.439
tors. eta vs tors. theta energy: -39.788
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: 1, replica: 6
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -612.413365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.413365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.539865 (E_RNA)
where:
Base-Base interactions energy: -440.993
where: short stacking energy: -166.925
Base-Backbone interact. energy: -0.010
local terms energy: -171.537197
where:
bonds (distance) C4'-P energy: -29.708
bonds (distance) P-C4' energy: -31.425
flat angles C4'-P-C4' energy: -34.711
flat angles P-C4'-P energy: -25.538
tors. eta vs tors. theta energy: -50.157
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -609.563301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.563301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.278906 (E_RNA)
where:
Base-Base interactions energy: -445.869
where: short stacking energy: -171.528
Base-Backbone interact. energy: -0.166
local terms energy: -164.244358
where:
bonds (distance) C4'-P energy: -27.229
bonds (distance) P-C4' energy: -27.889
flat angles C4'-P-C4' energy: -36.121
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -49.950
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: 9
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -606.439763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.439763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.548213 (E_RNA)
where:
Base-Base interactions energy: -445.440
where: short stacking energy: -169.856
Base-Backbone interact. energy: -0.000
local terms energy: -161.108102
where:
bonds (distance) C4'-P energy: -21.769
bonds (distance) P-C4' energy: -31.150
flat angles C4'-P-C4' energy: -32.193
flat angles P-C4'-P energy: -24.931
tors. eta vs tors. theta energy: -51.066
Dist. restrs. and SS energy: 0.108 (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: 421
Temperature: 1.050000
Total energy: -579.318879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.318879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.628468 (E_RNA)
where:
Base-Base interactions energy: -432.711
where: short stacking energy: -164.720
Base-Backbone interact. energy: -0.018
local terms energy: -146.899468
where:
bonds (distance) C4'-P energy: -20.427
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -15.381
tors. eta vs tors. theta energy: -51.786
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: 1
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -577.197427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.197427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.356915 (E_RNA)
where:
Base-Base interactions energy: -428.123
where: short stacking energy: -162.355
Base-Backbone interact. energy: -0.000
local terms energy: -149.233418
where:
bonds (distance) C4'-P energy: -24.364
bonds (distance) P-C4' energy: -24.097
flat angles C4'-P-C4' energy: -29.034
flat angles P-C4'-P energy: -23.003
tors. eta vs tors. theta energy: -48.735
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -569.026962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.026962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.156827 (E_RNA)
where:
Base-Base interactions energy: -427.459
where: short stacking energy: -166.202
Base-Backbone interact. energy: -0.003
local terms energy: -141.694683
where:
bonds (distance) C4'-P energy: -22.852
bonds (distance) P-C4' energy: -20.624
flat angles C4'-P-C4' energy: -28.585
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -47.053
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -567.875588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.875588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.297708 (E_RNA)
where:
Base-Base interactions energy: -422.574
where: short stacking energy: -161.610
Base-Backbone interact. energy: -0.900
local terms energy: -144.824254
where:
bonds (distance) C4'-P energy: -23.644
bonds (distance) P-C4' energy: -25.734
flat angles C4'-P-C4' energy: -22.053
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -48.546
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -561.940379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.940379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.341911 (E_RNA)
where:
Base-Base interactions energy: -411.227
where: short stacking energy: -154.185
Base-Backbone interact. energy: -0.004
local terms energy: -151.110828
where:
bonds (distance) C4'-P energy: -22.446
bonds (distance) P-C4' energy: -32.539
flat angles C4'-P-C4' energy: -27.603
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -45.444
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -510.185811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.185811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.501280 (E_RNA)
where:
Base-Base interactions energy: -375.691
where: short stacking energy: -136.020
Base-Backbone interact. energy: 3.468
local terms energy: -139.278621
where:
bonds (distance) C4'-P energy: -24.051
bonds (distance) P-C4' energy: -23.838
flat angles C4'-P-C4' energy: -28.505
flat angles P-C4'-P energy: -21.381
tors. eta vs tors. theta energy: -41.503
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: 4
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -501.620877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.620877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.330979 (E_RNA)
where:
Base-Base interactions energy: -379.103
where: short stacking energy: -135.500
Base-Backbone interact. energy: 1.515
local terms energy: -124.742831
where:
bonds (distance) C4'-P energy: -10.839
bonds (distance) P-C4' energy: -23.020
flat angles C4'-P-C4' energy: -25.110
flat angles P-C4'-P energy: -25.734
tors. eta vs tors. theta energy: -40.041
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: 8
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -612.010846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.010846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.191710 (E_RNA)
where:
Base-Base interactions energy: -452.878
where: short stacking energy: -177.117
Base-Backbone interact. energy: -0.000
local terms energy: -160.489526
where:
bonds (distance) C4'-P energy: -28.508
bonds (distance) P-C4' energy: -25.175
flat angles C4'-P-C4' energy: -32.870
flat angles P-C4'-P energy: -23.465
tors. eta vs tors. theta energy: -50.472
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -596.499592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.499592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.646340 (E_RNA)
where:
Base-Base interactions energy: -435.027
where: short stacking energy: -169.130
Base-Backbone interact. energy: -0.011
local terms energy: -161.608417
where:
bonds (distance) C4'-P energy: -28.125
bonds (distance) P-C4' energy: -24.966
flat angles C4'-P-C4' energy: -35.726
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -49.944
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -586.919006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.919006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.001216 (E_RNA)
where:
Base-Base interactions energy: -429.564
where: short stacking energy: -158.221
Base-Backbone interact. energy: -0.260
local terms energy: -157.176645
where:
bonds (distance) C4'-P energy: -24.363
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -30.944
flat angles P-C4'-P energy: -23.399
tors. eta vs tors. theta energy: -48.136
Dist. restrs. and SS energy: 0.082 (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: 9
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -593.761557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.761557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.929539 (E_RNA)
where:
Base-Base interactions energy: -444.509
where: short stacking energy: -173.443
Base-Backbone interact. energy: -0.000
local terms energy: -149.420116
where:
bonds (distance) C4'-P energy: -21.494
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -27.396
flat angles P-C4'-P energy: -22.163
tors. eta vs tors. theta energy: -49.878
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -582.554190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.554190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.775939 (E_RNA)
where:
Base-Base interactions energy: -425.767
where: short stacking energy: -164.132
Base-Backbone interact. energy: -0.002
local terms energy: -157.006770
where:
bonds (distance) C4'-P energy: -30.651
bonds (distance) P-C4' energy: -22.677
flat angles C4'-P-C4' energy: -32.622
flat angles P-C4'-P energy: -22.042
tors. eta vs tors. theta energy: -49.015
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -579.230335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.230335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.545582 (E_RNA)
where:
Base-Base interactions energy: -432.628
where: short stacking energy: -163.820
Base-Backbone interact. energy: -0.000
local terms energy: -146.917135
where:
bonds (distance) C4'-P energy: -22.022
bonds (distance) P-C4' energy: -19.695
flat angles C4'-P-C4' energy: -33.255
flat angles P-C4'-P energy: -21.510
tors. eta vs tors. theta energy: -50.436
Dist. restrs. and SS energy: 0.315 (S_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: 422
Temperature: 1.200000
Total energy: -563.028299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.028299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.816655 (E_RNA)
where:
Base-Base interactions energy: -416.748
where: short stacking energy: -157.307
Base-Backbone interact. energy: -0.004
local terms energy: -149.082998
where:
bonds (distance) C4'-P energy: -22.417
bonds (distance) P-C4' energy: -31.024
flat angles C4'-P-C4' energy: -28.455
flat angles P-C4'-P energy: -21.096
tors. eta vs tors. theta energy: -46.091
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -565.262941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.262941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.401066 (E_RNA)
where:
Base-Base interactions energy: -422.101
where: short stacking energy: -160.608
Base-Backbone interact. energy: -0.001
local terms energy: -143.299350
where:
bonds (distance) C4'-P energy: -20.102
bonds (distance) P-C4' energy: -19.957
flat angles C4'-P-C4' energy: -30.577
flat angles P-C4'-P energy: -23.726
tors. eta vs tors. theta energy: -48.938
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -506.982909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.982909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.850163 (E_RNA)
where:
Base-Base interactions energy: -378.307
where: short stacking energy: -134.436
Base-Backbone interact. energy: 0.393
local terms energy: -130.935541
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -22.548
flat angles C4'-P-C4' energy: -27.728
flat angles P-C4'-P energy: -17.166
tors. eta vs tors. theta energy: -37.536
Dist. restrs. and SS energy: 1.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -504.864794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.864794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.798229 (E_RNA)
where:
Base-Base interactions energy: -385.407
where: short stacking energy: -139.916
Base-Backbone interact. energy: 1.131
local terms energy: -121.522027
where:
bonds (distance) C4'-P energy: -19.048
bonds (distance) P-C4' energy: -15.306
flat angles C4'-P-C4' energy: -25.817
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -39.096
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: 1, replica: 8
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -616.121369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.121369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.409199 (E_RNA)
where:
Base-Base interactions energy: -451.487
where: short stacking energy: -177.616
Base-Backbone interact. energy: -0.001
local terms energy: -165.755413
where:
bonds (distance) C4'-P energy: -28.582
bonds (distance) P-C4' energy: -29.770
flat angles C4'-P-C4' energy: -34.009
flat angles P-C4'-P energy: -23.440
tors. eta vs tors. theta energy: -49.955
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -603.238597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.238597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.506614 (E_RNA)
where:
Base-Base interactions energy: -441.085
where: short stacking energy: -162.895
Base-Backbone interact. energy: -0.013
local terms energy: -162.409155
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -25.569
flat angles C4'-P-C4' energy: -33.748
flat angles P-C4'-P energy: -28.533
tors. eta vs tors. theta energy: -50.552
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: 3, replica: 5
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -597.524481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.524481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.957522 (E_RNA)
where:
Base-Base interactions energy: -430.619
where: short stacking energy: -164.910
Base-Backbone interact. energy: -0.058
local terms energy: -167.280583
where:
bonds (distance) C4'-P energy: -29.697
bonds (distance) P-C4' energy: -33.838
flat angles C4'-P-C4' energy: -29.395
flat angles P-C4'-P energy: -23.996
tors. eta vs tors. theta energy: -50.355
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: 4, replica: 1
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -587.726990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.726990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.033825 (E_RNA)
where:
Base-Base interactions energy: -429.364
where: short stacking energy: -163.831
Base-Backbone interact. energy: -0.044
local terms energy: -158.625422
where:
bonds (distance) C4'-P energy: -27.046
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -33.879
flat angles P-C4'-P energy: -22.221
tors. eta vs tors. theta energy: -47.342
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -579.882995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.882995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.511777 (E_RNA)
where:
Base-Base interactions energy: -425.749
where: short stacking energy: -160.050
Base-Backbone interact. energy: -0.002
local terms energy: -154.760629
where:
bonds (distance) C4'-P energy: -26.635
bonds (distance) P-C4' energy: -23.380
flat angles C4'-P-C4' energy: -31.580
flat angles P-C4'-P energy: -23.200
tors. eta vs tors. theta energy: -49.964
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: 6, replica: 10
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -577.956262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.956262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.321814 (E_RNA)
where:
Base-Base interactions energy: -430.886
where: short stacking energy: -164.831
Base-Backbone interact. energy: -0.004
local terms energy: -147.431976
where:
bonds (distance) C4'-P energy: -24.122
bonds (distance) P-C4' energy: -27.986
flat angles C4'-P-C4' energy: -28.454
flat angles P-C4'-P energy: -20.128
tors. eta vs tors. theta energy: -46.742
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -570.883467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.883467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.177315 (E_RNA)
where:
Base-Base interactions energy: -415.743
where: short stacking energy: -157.853
Base-Backbone interact. energy: -0.000
local terms energy: -156.013798
where:
bonds (distance) C4'-P energy: -24.495
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -33.737
flat angles P-C4'-P energy: -26.741
tors. eta vs tors. theta energy: -47.109
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -560.334582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.334582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.058259 (E_RNA)
where:
Base-Base interactions energy: -427.547
where: short stacking energy: -161.681
Base-Backbone interact. energy: -0.001
local terms energy: -133.509931
where:
bonds (distance) C4'-P energy: -22.086
bonds (distance) P-C4' energy: -16.504
flat angles C4'-P-C4' energy: -23.467
flat angles P-C4'-P energy: -23.278
tors. eta vs tors. theta energy: -48.175
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -506.884383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.884383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.930728 (E_RNA)
where:
Base-Base interactions energy: -376.065
where: short stacking energy: -136.535
Base-Backbone interact. energy: -0.691
local terms energy: -131.174645
where:
bonds (distance) C4'-P energy: -29.023
bonds (distance) P-C4' energy: -25.222
flat angles C4'-P-C4' energy: -26.088
flat angles P-C4'-P energy: -15.132
tors. eta vs tors. theta energy: -35.709
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -490.734335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.734335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.129521 (E_RNA)
where:
Base-Base interactions energy: -377.328
where: short stacking energy: -146.431
Base-Backbone interact. energy: 0.698
local terms energy: -115.498925
where:
bonds (distance) C4'-P energy: -21.545
bonds (distance) P-C4' energy: -17.381
flat angles C4'-P-C4' energy: -22.375
flat angles P-C4'-P energy: -16.039
tors. eta vs tors. theta energy: -38.159
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: 8
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -621.067260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.067260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.213324 (E_RNA)
where:
Base-Base interactions energy: -446.525
where: short stacking energy: -167.283
Base-Backbone interact. energy: -0.002
local terms energy: -174.686475
where:
bonds (distance) C4'-P energy: -29.402
bonds (distance) P-C4' energy: -32.385
flat angles C4'-P-C4' energy: -35.746
flat angles P-C4'-P energy: -25.189
tors. eta vs tors. theta energy: -51.965
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -598.251465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.251465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.782941 (E_RNA)
where:
Base-Base interactions energy: -434.465
where: short stacking energy: -169.502
Base-Backbone interact. energy: -0.002
local terms energy: -164.316119
where:
bonds (distance) C4'-P energy: -27.710
bonds (distance) P-C4' energy: -28.145
flat angles C4'-P-C4' energy: -30.104
flat angles P-C4'-P energy: -27.807
tors. eta vs tors. theta energy: -50.550
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -598.556162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.556162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.667739 (E_RNA)
where:
Base-Base interactions energy: -439.235
where: short stacking energy: -168.437
Base-Backbone interact. energy: -0.240
local terms energy: -159.192679
where:
bonds (distance) C4'-P energy: -32.134
bonds (distance) P-C4' energy: -25.697
flat angles C4'-P-C4' energy: -27.566
flat angles P-C4'-P energy: -24.110
tors. eta vs tors. theta energy: -49.686
Dist. restrs. and SS energy: 0.112 (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: 5
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -592.404887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.404887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.771773 (E_RNA)
where:
Base-Base interactions energy: -431.518
where: short stacking energy: -166.182
Base-Backbone interact. energy: -0.001
local terms energy: -161.253186
where:
bonds (distance) C4'-P energy: -19.494
bonds (distance) P-C4' energy: -33.519
flat angles C4'-P-C4' energy: -31.695
flat angles P-C4'-P energy: -25.875
tors. eta vs tors. theta energy: -50.670
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: 5, replica: 10
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -589.316635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.316635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.601619 (E_RNA)
where:
Base-Base interactions energy: -443.270
where: short stacking energy: -165.510
Base-Backbone interact. energy: -0.127
local terms energy: -146.205075
where:
bonds (distance) C4'-P energy: -25.385
bonds (distance) P-C4' energy: -13.758
flat angles C4'-P-C4' energy: -30.213
flat angles P-C4'-P energy: -26.020
tors. eta vs tors. theta energy: -50.829
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -583.746231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.746231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.066256 (E_RNA)
where:
Base-Base interactions energy: -425.451
where: short stacking energy: -162.048
Base-Backbone interact. energy: -0.003
local terms energy: -158.612901
where:
bonds (distance) C4'-P energy: -28.950
bonds (distance) P-C4' energy: -25.107
flat angles C4'-P-C4' energy: -29.156
flat angles P-C4'-P energy: -25.142
tors. eta vs tors. theta energy: -50.258
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -566.422357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.422357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.692139 (E_RNA)
where:
Base-Base interactions energy: -422.871
where: short stacking energy: -155.654
Base-Backbone interact. energy: -0.003
local terms energy: -144.025547
where:
bonds (distance) C4'-P energy: -25.014
bonds (distance) P-C4' energy: -20.802
flat angles C4'-P-C4' energy: -25.764
flat angles P-C4'-P energy: -23.526
tors. eta vs tors. theta energy: -48.920
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -560.637838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.637838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.271214 (E_RNA)
where:
Base-Base interactions energy: -415.454
where: short stacking energy: -162.489
Base-Backbone interact. energy: -0.001
local terms energy: -145.816597
where:
bonds (distance) C4'-P energy: -20.823
bonds (distance) P-C4' energy: -23.712
flat angles C4'-P-C4' energy: -31.787
flat angles P-C4'-P energy: -21.599
tors. eta vs tors. theta energy: -47.896
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: 9, replica: 4
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -511.766189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.766189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.118358 (E_RNA)
where:
Base-Base interactions energy: -386.698
where: short stacking energy: -141.136
Base-Backbone interact. energy: -0.429
local terms energy: -125.991411
where:
bonds (distance) C4'-P energy: -22.906
bonds (distance) P-C4' energy: -19.176
flat angles C4'-P-C4' energy: -27.220
flat angles P-C4'-P energy: -19.790
tors. eta vs tors. theta energy: -36.899
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: 7
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -491.424911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.424911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.717904 (E_RNA)
where:
Base-Base interactions energy: -384.047
where: short stacking energy: -136.568
Base-Backbone interact. energy: -0.899
local terms energy: -107.772762
where:
bonds (distance) C4'-P energy: -15.335
bonds (distance) P-C4' energy: -16.972
flat angles C4'-P-C4' energy: -26.219
flat angles P-C4'-P energy: -13.817
tors. eta vs tors. theta energy: -35.430
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: 8
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -612.371018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.371018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.448777 (E_RNA)
where:
Base-Base interactions energy: -442.162
where: short stacking energy: -172.857
Base-Backbone interact. energy: -0.000
local terms energy: -170.286842
where:
bonds (distance) C4'-P energy: -29.675
bonds (distance) P-C4' energy: -28.987
flat angles C4'-P-C4' energy: -34.538
flat angles P-C4'-P energy: -27.504
tors. eta vs tors. theta energy: -49.583
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -600.633330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.633330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.955013 (E_RNA)
where:
Base-Base interactions energy: -445.038
where: short stacking energy: -167.823
Base-Backbone interact. energy: -0.001
local terms energy: -155.915880
where:
bonds (distance) C4'-P energy: -20.890
bonds (distance) P-C4' energy: -31.729
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -25.638
tors. eta vs tors. theta energy: -48.459
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -590.586787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.586787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.879674 (E_RNA)
where:
Base-Base interactions energy: -435.334
where: short stacking energy: -166.268
Base-Backbone interact. energy: -0.001
local terms energy: -155.544824
where:
bonds (distance) C4'-P energy: -22.828
bonds (distance) P-C4' energy: -28.067
flat angles C4'-P-C4' energy: -29.990
flat angles P-C4'-P energy: -22.982
tors. eta vs tors. theta energy: -51.678
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -588.470949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.470949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.676835 (E_RNA)
where:
Base-Base interactions energy: -434.473
where: short stacking energy: -167.737
Base-Backbone interact. energy: -0.122
local terms energy: -154.082045
where:
bonds (distance) C4'-P energy: -27.033
bonds (distance) P-C4' energy: -23.257
flat angles C4'-P-C4' energy: -32.580
flat angles P-C4'-P energy: -22.674
tors. eta vs tors. theta energy: -48.538
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -582.732546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.732546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.331290 (E_RNA)
where:
Base-Base interactions energy: -425.766
where: short stacking energy: -165.533
Base-Backbone interact. energy: -0.014
local terms energy: -157.550531
where:
bonds (distance) C4'-P energy: -19.420
bonds (distance) P-C4' energy: -32.636
flat angles C4'-P-C4' energy: -34.021
flat angles P-C4'-P energy: -20.562
tors. eta vs tors. theta energy: -50.911
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -590.508953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.508953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.837613 (E_RNA)
where:
Base-Base interactions energy: -436.742
where: short stacking energy: -167.231
Base-Backbone interact. energy: -0.000
local terms energy: -154.095064
where:
bonds (distance) C4'-P energy: -31.700
bonds (distance) P-C4' energy: -19.496
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -49.355
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -574.090531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.090531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.372466 (E_RNA)
where:
Base-Base interactions energy: -428.436
where: short stacking energy: -164.095
Base-Backbone interact. energy: -0.123
local terms energy: -145.813821
where:
bonds (distance) C4'-P energy: -11.723
bonds (distance) P-C4' energy: -28.671
flat angles C4'-P-C4' energy: -31.479
flat angles P-C4'-P energy: -24.587
tors. eta vs tors. theta energy: -49.353
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -566.533249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.533249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.850194 (E_RNA)
where:
Base-Base interactions energy: -422.893
where: short stacking energy: -158.723
Base-Backbone interact. energy: -0.002
local terms energy: -143.955724
where:
bonds (distance) C4'-P energy: -25.713
bonds (distance) P-C4' energy: -28.924
flat angles C4'-P-C4' energy: -20.785
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -48.171
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -512.378851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.378851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.994774 (E_RNA)
where:
Base-Base interactions energy: -383.589
where: short stacking energy: -147.038
Base-Backbone interact. energy: 0.908
local terms energy: -131.313207
where:
bonds (distance) C4'-P energy: -16.001
bonds (distance) P-C4' energy: -25.631
flat angles C4'-P-C4' energy: -27.010
flat angles P-C4'-P energy: -22.124
tors. eta vs tors. theta energy: -40.549
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: 10, replica: 7
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -500.183840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.183840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.787609 (E_RNA)
where:
Base-Base interactions energy: -375.453
where: short stacking energy: -134.559
Base-Backbone interact. energy: -0.209
local terms energy: -129.126449
where:
bonds (distance) C4'-P energy: -18.329
bonds (distance) P-C4' energy: -26.617
flat angles C4'-P-C4' energy: -23.530
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -39.186
Dist. restrs. and SS energy: 4.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -617.196438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.196438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.274054 (E_RNA)
where:
Base-Base interactions energy: -450.881
where: short stacking energy: -170.727
Base-Backbone interact. energy: -0.010
local terms energy: -166.383410
where:
bonds (distance) C4'-P energy: -27.080
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -35.249
flat angles P-C4'-P energy: -24.441
tors. eta vs tors. theta energy: -51.360
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -604.025961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.025961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.253650 (E_RNA)
where:
Base-Base interactions energy: -436.777
where: short stacking energy: -165.418
Base-Backbone interact. energy: -0.005
local terms energy: -168.024442
where:
bonds (distance) C4'-P energy: -25.442
bonds (distance) P-C4' energy: -30.745
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -28.160
tors. eta vs tors. theta energy: -51.965
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -612.716886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.716886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.820713 (E_RNA)
where:
Base-Base interactions energy: -451.882
where: short stacking energy: -172.218
Base-Backbone interact. energy: -0.001
local terms energy: -162.198900
where:
bonds (distance) C4'-P energy: -23.707
bonds (distance) P-C4' energy: -31.309
flat angles C4'-P-C4' energy: -31.842
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -51.535
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -597.893746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.893746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.091186 (E_RNA)
where:
Base-Base interactions energy: -437.145
where: short stacking energy: -163.999
Base-Backbone interact. energy: -0.242
local terms energy: -161.152107
where:
bonds (distance) C4'-P energy: -18.865
bonds (distance) P-C4' energy: -30.889
flat angles C4'-P-C4' energy: -36.210
flat angles P-C4'-P energy: -23.779
tors. eta vs tors. theta energy: -51.408
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -582.363085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.363085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.495522 (E_RNA)
where:
Base-Base interactions energy: -427.174
where: short stacking energy: -167.733
Base-Backbone interact. energy: -0.001
local terms energy: -155.320517
where:
bonds (distance) C4'-P energy: -29.116
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -30.527
flat angles P-C4'-P energy: -23.913
tors. eta vs tors. theta energy: -49.015
Dist. restrs. and SS energy: 0.132 (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: 5
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -574.388179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.388179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.711277 (E_RNA)
where:
Base-Base interactions energy: -419.200
where: short stacking energy: -156.939
Base-Backbone interact. energy: 0.673
local terms energy: -156.183564
where:
bonds (distance) C4'-P energy: -26.669
bonds (distance) P-C4' energy: -27.337
flat angles C4'-P-C4' energy: -30.151
flat angles P-C4'-P energy: -22.756
tors. eta vs tors. theta energy: -49.269
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -576.291352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.291352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.614082 (E_RNA)
where:
Base-Base interactions energy: -431.477
where: short stacking energy: -163.746
Base-Backbone interact. energy: -0.291
local terms energy: -144.846392
where:
bonds (distance) C4'-P energy: -17.103
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -28.618
flat angles P-C4'-P energy: -25.775
tors. eta vs tors. theta energy: -46.612
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -573.939310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.939310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.486358 (E_RNA)
where:
Base-Base interactions energy: -418.830
where: short stacking energy: -156.621
Base-Backbone interact. energy: -0.001
local terms energy: -156.367098
where:
bonds (distance) C4'-P energy: -23.957
bonds (distance) P-C4' energy: -25.069
flat angles C4'-P-C4' energy: -33.759
flat angles P-C4'-P energy: -24.016
tors. eta vs tors. theta energy: -49.566
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -510.757507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.757507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.899197 (E_RNA)
where:
Base-Base interactions energy: -390.695
where: short stacking energy: -137.381
Base-Backbone interact. energy: 0.027
local terms energy: -121.231136
where:
bonds (distance) C4'-P energy: -12.806
bonds (distance) P-C4' energy: -16.798
flat angles C4'-P-C4' energy: -31.889
flat angles P-C4'-P energy: -19.398
tors. eta vs tors. theta energy: -40.340
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: 4
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -496.165882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.165882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.532386 (E_RNA)
where:
Base-Base interactions energy: -386.491
where: short stacking energy: -140.888
Base-Backbone interact. energy: -0.794
local terms energy: -109.247590
where:
bonds (distance) C4'-P energy: -13.957
bonds (distance) P-C4' energy: -16.862
flat angles C4'-P-C4' energy: -26.578
flat angles P-C4'-P energy: -13.102
tors. eta vs tors. theta energy: -38.749
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: 1, replica: 6
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -610.781183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.781183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.101278 (E_RNA)
where:
Base-Base interactions energy: -445.506
where: short stacking energy: -169.010
Base-Backbone interact. energy: -0.503
local terms energy: -165.092381
where:
bonds (distance) C4'-P energy: -25.637
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -34.000
flat angles P-C4'-P energy: -26.645
tors. eta vs tors. theta energy: -51.088
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -600.021118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.021118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.541247 (E_RNA)
where:
Base-Base interactions energy: -437.790
where: short stacking energy: -167.059
Base-Backbone interact. energy: -0.165
local terms energy: -162.586023
where:
bonds (distance) C4'-P energy: -29.841
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -30.268
flat angles P-C4'-P energy: -25.575
tors. eta vs tors. theta energy: -50.316
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -598.418821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.418821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.763933 (E_RNA)
where:
Base-Base interactions energy: -441.442
where: short stacking energy: -166.490
Base-Backbone interact. energy: -0.591
local terms energy: -156.778899
where:
bonds (distance) C4'-P energy: -28.396
bonds (distance) P-C4' energy: -25.770
flat angles C4'-P-C4' energy: -28.470
flat angles P-C4'-P energy: -23.046
tors. eta vs tors. theta energy: -51.096
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -598.255230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.255230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.557729 (E_RNA)
where:
Base-Base interactions energy: -439.880
where: short stacking energy: -171.718
Base-Backbone interact. energy: -0.001
local terms energy: -158.676285
where:
bonds (distance) C4'-P energy: -24.640
bonds (distance) P-C4' energy: -25.946
flat angles C4'-P-C4' energy: -31.967
flat angles P-C4'-P energy: -26.077
tors. eta vs tors. theta energy: -50.046
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -584.764765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.764765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.133833 (E_RNA)
where:
Base-Base interactions energy: -436.513
where: short stacking energy: -166.805
Base-Backbone interact. energy: -0.001
local terms energy: -148.619775
where:
bonds (distance) C4'-P energy: -23.573
bonds (distance) P-C4' energy: -25.326
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -22.617
tors. eta vs tors. theta energy: -46.611
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: 6, replica: 5
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -585.962342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.962342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.041020 (E_RNA)
where:
Base-Base interactions energy: -434.288
where: short stacking energy: -163.409
Base-Backbone interact. energy: -0.042
local terms energy: -151.711155
where:
bonds (distance) C4'-P energy: -19.438
bonds (distance) P-C4' energy: -24.971
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -50.966
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -578.080246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.080246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.602412 (E_RNA)
where:
Base-Base interactions energy: -429.386
where: short stacking energy: -166.679
Base-Backbone interact. energy: -0.005
local terms energy: -149.211406
where:
bonds (distance) C4'-P energy: -24.002
bonds (distance) P-C4' energy: -28.998
flat angles C4'-P-C4' energy: -30.970
flat angles P-C4'-P energy: -18.933
tors. eta vs tors. theta energy: -46.308
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: 2
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -569.728395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.728395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.153789 (E_RNA)
where:
Base-Base interactions energy: -421.297
where: short stacking energy: -154.716
Base-Backbone interact. energy: -0.000
local terms energy: -149.446556
where:
bonds (distance) C4'-P energy: -23.221
bonds (distance) P-C4' energy: -27.262
flat angles C4'-P-C4' energy: -27.048
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -47.621
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -502.302178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.302178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.612765 (E_RNA)
where:
Base-Base interactions energy: -365.691
where: short stacking energy: -133.256
Base-Backbone interact. energy: -0.173
local terms energy: -137.748072
where:
bonds (distance) C4'-P energy: -26.369
bonds (distance) P-C4' energy: -29.375
flat angles C4'-P-C4' energy: -25.944
flat angles P-C4'-P energy: -18.508
tors. eta vs tors. theta energy: -37.552
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -509.248877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.248877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.228253 (E_RNA)
where:
Base-Base interactions energy: -381.987
where: short stacking energy: -137.926
Base-Backbone interact. energy: -0.041
local terms energy: -128.200132
where:
bonds (distance) C4'-P energy: -24.229
bonds (distance) P-C4' energy: -23.427
flat angles C4'-P-C4' energy: -25.837
flat angles P-C4'-P energy: -12.858
tors. eta vs tors. theta energy: -41.850
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: 1, replica: 10
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -611.714614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.714614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.867290 (E_RNA)
where:
Base-Base interactions energy: -443.195
where: short stacking energy: -166.016
Base-Backbone interact. energy: -0.000
local terms energy: -168.671752
where:
bonds (distance) C4'-P energy: -29.757
bonds (distance) P-C4' energy: -32.621
flat angles C4'-P-C4' energy: -34.936
flat angles P-C4'-P energy: -19.283
tors. eta vs tors. theta energy: -52.075
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -610.772234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.772234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.816425 (E_RNA)
where:
Base-Base interactions energy: -448.403
where: short stacking energy: -169.427
Base-Backbone interact. energy: -0.000
local terms energy: -162.413154
where:
bonds (distance) C4'-P energy: -30.097
bonds (distance) P-C4' energy: -24.178
flat angles C4'-P-C4' energy: -33.388
flat angles P-C4'-P energy: -22.693
tors. eta vs tors. theta energy: -52.057
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -603.769966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.769966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.841620 (E_RNA)
where:
Base-Base interactions energy: -440.618
where: short stacking energy: -167.770
Base-Backbone interact. energy: -0.127
local terms energy: -163.096959
where:
bonds (distance) C4'-P energy: -20.412
bonds (distance) P-C4' energy: -31.619
flat angles C4'-P-C4' energy: -33.831
flat angles P-C4'-P energy: -25.544
tors. eta vs tors. theta energy: -51.691
Dist. restrs. and SS energy: 0.072 (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: 8
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -580.576068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.576068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.796233 (E_RNA)
where:
Base-Base interactions energy: -438.144
where: short stacking energy: -166.611
Base-Backbone interact. energy: -0.578
local terms energy: -142.073872
where:
bonds (distance) C4'-P energy: -20.418
bonds (distance) P-C4' energy: -22.522
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -21.146
tors. eta vs tors. theta energy: -47.823
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -574.530215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.530215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.157123 (E_RNA)
where:
Base-Base interactions energy: -424.811
where: short stacking energy: -162.500
Base-Backbone interact. energy: -0.084
local terms energy: -150.262864
where:
bonds (distance) C4'-P energy: -22.578
bonds (distance) P-C4' energy: -22.192
flat angles C4'-P-C4' energy: -29.929
flat angles P-C4'-P energy: -26.937
tors. eta vs tors. theta energy: -48.627
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: 6, replica: 1
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -587.598200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.598200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.229543 (E_RNA)
where:
Base-Base interactions energy: -433.417
where: short stacking energy: -164.580
Base-Backbone interact. energy: -0.574
local terms energy: -154.238306
where:
bonds (distance) C4'-P energy: -22.862
bonds (distance) P-C4' energy: -25.821
flat angles C4'-P-C4' energy: -30.262
flat angles P-C4'-P energy: -24.742
tors. eta vs tors. theta energy: -50.550
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -568.986867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.986867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.190781 (E_RNA)
where:
Base-Base interactions energy: -424.790
where: short stacking energy: -158.554
Base-Backbone interact. energy: -0.214
local terms energy: -145.054032
where:
bonds (distance) C4'-P energy: -19.143
bonds (distance) P-C4' energy: -19.736
flat angles C4'-P-C4' energy: -34.280
flat angles P-C4'-P energy: -24.077
tors. eta vs tors. theta energy: -47.817
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -581.308291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.308291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.984334 (E_RNA)
where:
Base-Base interactions energy: -423.324
where: short stacking energy: -163.658
Base-Backbone interact. energy: -0.296
local terms energy: -158.364178
where:
bonds (distance) C4'-P energy: -24.674
bonds (distance) P-C4' energy: -31.555
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -18.707
tors. eta vs tors. theta energy: -50.548
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: 4
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -527.848438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.848438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.295087 (E_RNA)
where:
Base-Base interactions energy: -397.600
where: short stacking energy: -147.150
Base-Backbone interact. energy: 9.388
local terms energy: -140.082606
where:
bonds (distance) C4'-P energy: -24.210
bonds (distance) P-C4' energy: -24.309
flat angles C4'-P-C4' energy: -27.676
flat angles P-C4'-P energy: -21.449
tors. eta vs tors. theta energy: -42.439
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: 10, replica: 7
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -495.966348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.966348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.382387 (E_RNA)
where:
Base-Base interactions energy: -376.428
where: short stacking energy: -137.333
Base-Backbone interact. energy: 1.883
local terms energy: -122.837893
where:
bonds (distance) C4'-P energy: -14.196
bonds (distance) P-C4' energy: -24.870
flat angles C4'-P-C4' energy: -26.930
flat angles P-C4'-P energy: -19.420
tors. eta vs tors. theta energy: -37.421
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: 1, replica: 10
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -615.847109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.847109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.056529 (E_RNA)
where:
Base-Base interactions energy: -455.371
where: short stacking energy: -172.997
Base-Backbone interact. energy: -0.631
local terms energy: -160.307276
where:
bonds (distance) C4'-P energy: -25.985
bonds (distance) P-C4' energy: -31.175
flat angles C4'-P-C4' energy: -28.254
flat angles P-C4'-P energy: -25.695
tors. eta vs tors. theta energy: -49.198
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -601.619332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.619332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.046094 (E_RNA)
where:
Base-Base interactions energy: -444.920
where: short stacking energy: -171.521
Base-Backbone interact. energy: -0.001
local terms energy: -157.124949
where:
bonds (distance) C4'-P energy: -30.773
bonds (distance) P-C4' energy: -22.620
flat angles C4'-P-C4' energy: -30.499
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -50.418
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -597.790775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.790775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.956545 (E_RNA)
where:
Base-Base interactions energy: -436.752
where: short stacking energy: -172.824
Base-Backbone interact. energy: -0.042
local terms energy: -161.162399
where:
bonds (distance) C4'-P energy: -27.966
bonds (distance) P-C4' energy: -31.780
flat angles C4'-P-C4' energy: -29.219
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -48.390
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -587.584953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.584953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.850015 (E_RNA)
where:
Base-Base interactions energy: -423.850
where: short stacking energy: -161.620
Base-Backbone interact. energy: -0.000
local terms energy: -164.000158
where:
bonds (distance) C4'-P energy: -28.624
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -33.715
flat angles P-C4'-P energy: -24.150
tors. eta vs tors. theta energy: -48.099
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -560.510141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.510141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.756585 (E_RNA)
where:
Base-Base interactions energy: -411.189
where: short stacking energy: -147.795
Base-Backbone interact. energy: -0.138
local terms energy: -150.426552
where:
bonds (distance) C4'-P energy: -24.368
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -27.432
flat angles P-C4'-P energy: -24.933
tors. eta vs tors. theta energy: -44.969
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -577.373729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.373729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.557201 (E_RNA)
where:
Base-Base interactions energy: -427.723
where: short stacking energy: -161.313
Base-Backbone interact. energy: -0.000
local terms energy: -150.965013
where:
bonds (distance) C4'-P energy: -28.718
bonds (distance) P-C4' energy: -18.345
flat angles C4'-P-C4' energy: -30.353
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -50.373
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -566.739310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.739310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.054612 (E_RNA)
where:
Base-Base interactions energy: -425.733
where: short stacking energy: -157.291
Base-Backbone interact. energy: -0.041
local terms energy: -141.280698
where:
bonds (distance) C4'-P energy: -22.044
bonds (distance) P-C4' energy: -19.949
flat angles C4'-P-C4' energy: -26.271
flat angles P-C4'-P energy: -22.360
tors. eta vs tors. theta energy: -50.657
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -570.637763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.637763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.035797 (E_RNA)
where:
Base-Base interactions energy: -427.567
where: short stacking energy: -165.080
Base-Backbone interact. energy: -0.002
local terms energy: -143.467531
where:
bonds (distance) C4'-P energy: -22.670
bonds (distance) P-C4' energy: -21.083
flat angles C4'-P-C4' energy: -27.880
flat angles P-C4'-P energy: -20.573
tors. eta vs tors. theta energy: -51.262
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -503.524847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.524847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.809640 (E_RNA)
where:
Base-Base interactions energy: -391.834
where: short stacking energy: -135.156
Base-Backbone interact. energy: -0.349
local terms energy: -114.627192
where:
bonds (distance) C4'-P energy: -24.958
bonds (distance) P-C4' energy: -14.710
flat angles C4'-P-C4' energy: -21.181
flat angles P-C4'-P energy: -14.437
tors. eta vs tors. theta energy: -39.342
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: 10, replica: 7
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -518.665886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.665886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.655830 (E_RNA)
where:
Base-Base interactions energy: -383.766
where: short stacking energy: -140.476
Base-Backbone interact. energy: 0.065
local terms energy: -135.954698
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -26.334
flat angles C4'-P-C4' energy: -29.084
flat angles P-C4'-P energy: -17.279
tors. eta vs tors. theta energy: -38.310
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -613.717143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.717143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.779865 (E_RNA)
where:
Base-Base interactions energy: -447.806
where: short stacking energy: -177.063
Base-Backbone interact. energy: -0.042
local terms energy: -166.350435
where:
bonds (distance) C4'-P energy: -25.852
bonds (distance) P-C4' energy: -27.475
flat angles C4'-P-C4' energy: -36.018
flat angles P-C4'-P energy: -27.671
tors. eta vs tors. theta energy: -49.334
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -611.859133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.859133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.320833 (E_RNA)
where:
Base-Base interactions energy: -440.331
where: short stacking energy: -168.453
Base-Backbone interact. energy: -0.000
local terms energy: -171.989250
where:
bonds (distance) C4'-P energy: -29.556
bonds (distance) P-C4' energy: -31.606
flat angles C4'-P-C4' energy: -34.352
flat angles P-C4'-P energy: -26.423
tors. eta vs tors. theta energy: -50.051
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -590.734367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.734367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.271409 (E_RNA)
where:
Base-Base interactions energy: -434.716
where: short stacking energy: -161.645
Base-Backbone interact. energy: -0.001
local terms energy: -156.555065
where:
bonds (distance) C4'-P energy: -24.127
bonds (distance) P-C4' energy: -24.324
flat angles C4'-P-C4' energy: -31.392
flat angles P-C4'-P energy: -27.204
tors. eta vs tors. theta energy: -49.507
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: 6
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -589.861865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.861865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.214681 (E_RNA)
where:
Base-Base interactions energy: -434.315
where: short stacking energy: -164.507
Base-Backbone interact. energy: -0.000
local terms energy: -155.899608
where:
bonds (distance) C4'-P energy: -31.985
bonds (distance) P-C4' energy: -21.351
flat angles C4'-P-C4' energy: -30.996
flat angles P-C4'-P energy: -23.654
tors. eta vs tors. theta energy: -47.914
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -580.876462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.876462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.016505 (E_RNA)
where:
Base-Base interactions energy: -433.202
where: short stacking energy: -163.033
Base-Backbone interact. energy: -0.001
local terms energy: -148.525381
where:
bonds (distance) C4'-P energy: -21.796
bonds (distance) P-C4' energy: -23.038
flat angles C4'-P-C4' energy: -30.875
flat angles P-C4'-P energy: -24.962
tors. eta vs tors. theta energy: -47.855
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -569.725663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.725663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.263885 (E_RNA)
where:
Base-Base interactions energy: -427.898
where: short stacking energy: -159.457
Base-Backbone interact. energy: -0.003
local terms energy: -144.501443
where:
bonds (distance) C4'-P energy: -22.469
bonds (distance) P-C4' energy: -21.519
flat angles C4'-P-C4' energy: -33.225
flat angles P-C4'-P energy: -17.510
tors. eta vs tors. theta energy: -49.778
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -571.231685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.231685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.819775 (E_RNA)
where:
Base-Base interactions energy: -430.234
where: short stacking energy: -164.701
Base-Backbone interact. energy: -0.289
local terms energy: -141.295976
where:
bonds (distance) C4'-P energy: -22.335
bonds (distance) P-C4' energy: -23.950
flat angles C4'-P-C4' energy: -24.777
flat angles P-C4'-P energy: -22.064
tors. eta vs tors. theta energy: -48.170
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: 8, replica: 3
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -563.823895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.823895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.292425 (E_RNA)
where:
Base-Base interactions energy: -410.830
where: short stacking energy: -151.478
Base-Backbone interact. energy: -0.042
local terms energy: -153.420369
where:
bonds (distance) C4'-P energy: -27.717
bonds (distance) P-C4' energy: -24.191
flat angles C4'-P-C4' energy: -30.104
flat angles P-C4'-P energy: -23.434
tors. eta vs tors. theta energy: -47.974
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: 9, replica: 7
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -501.011062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.011062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.542460 (E_RNA)
where:
Base-Base interactions energy: -379.465
where: short stacking energy: -139.668
Base-Backbone interact. energy: 0.595
local terms energy: -125.672010
where:
bonds (distance) C4'-P energy: -16.767
bonds (distance) P-C4' energy: -25.750
flat angles C4'-P-C4' energy: -28.251
flat angles P-C4'-P energy: -13.215
tors. eta vs tors. theta energy: -41.689
Dist. restrs. and SS energy: 3.531 (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: 4
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -493.633497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.633497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.628955 (E_RNA)
where:
Base-Base interactions energy: -387.446
where: short stacking energy: -138.161
Base-Backbone interact. energy: 1.692
local terms energy: -109.875460
where:
bonds (distance) C4'-P energy: -9.221
bonds (distance) P-C4' energy: -21.279
flat angles C4'-P-C4' energy: -23.301
flat angles P-C4'-P energy: -21.113
tors. eta vs tors. theta energy: -34.963
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: 1, replica: 10
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -613.343571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.343571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.758815 (E_RNA)
where:
Base-Base interactions energy: -447.848
where: short stacking energy: -173.545
Base-Backbone interact. energy: -0.007
local terms energy: -167.423007
where:
bonds (distance) C4'-P energy: -31.277
bonds (distance) P-C4' energy: -26.720
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -26.194
tors. eta vs tors. theta energy: -49.821
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -616.465466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.465466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.681248 (E_RNA)
where:
Base-Base interactions energy: -449.756
where: short stacking energy: -171.684
Base-Backbone interact. energy: -0.568
local terms energy: -166.357216
where:
bonds (distance) C4'-P energy: -24.618
bonds (distance) P-C4' energy: -29.164
flat angles C4'-P-C4' energy: -34.192
flat angles P-C4'-P energy: -25.945
tors. eta vs tors. theta energy: -52.437
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -598.202422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.202422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.473716 (E_RNA)
where:
Base-Base interactions energy: -441.787
where: short stacking energy: -169.482
Base-Backbone interact. energy: -0.000
local terms energy: -156.686276
where:
bonds (distance) C4'-P energy: -24.396
bonds (distance) P-C4' energy: -24.318
flat angles C4'-P-C4' energy: -32.372
flat angles P-C4'-P energy: -23.844
tors. eta vs tors. theta energy: -51.757
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -592.305236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.305236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.426760 (E_RNA)
where:
Base-Base interactions energy: -440.959
where: short stacking energy: -170.351
Base-Backbone interact. energy: -0.122
local terms energy: -151.345141
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -27.010
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -18.658
tors. eta vs tors. theta energy: -47.469
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -579.497814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.497814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.730022 (E_RNA)
where:
Base-Base interactions energy: -432.991
where: short stacking energy: -164.254
Base-Backbone interact. energy: -0.479
local terms energy: -146.260290
where:
bonds (distance) C4'-P energy: -26.405
bonds (distance) P-C4' energy: -21.286
flat angles C4'-P-C4' energy: -30.437
flat angles P-C4'-P energy: -19.517
tors. eta vs tors. theta energy: -48.615
Dist. restrs. and SS energy: 0.232 (S_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: 431
Temperature: 1.150000
Total energy: -562.203513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.203513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.534376 (E_RNA)
where:
Base-Base interactions energy: -412.592
where: short stacking energy: -160.202
Base-Backbone interact. energy: -0.002
local terms energy: -149.941075
where:
bonds (distance) C4'-P energy: -25.641
bonds (distance) P-C4' energy: -27.795
flat angles C4'-P-C4' energy: -27.879
flat angles P-C4'-P energy: -21.195
tors. eta vs tors. theta energy: -47.431
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -569.268927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.268927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.923707 (E_RNA)
where:
Base-Base interactions energy: -417.839
where: short stacking energy: -159.358
Base-Backbone interact. energy: -0.122
local terms energy: -151.962196
where:
bonds (distance) C4'-P energy: -20.217
bonds (distance) P-C4' energy: -28.994
flat angles C4'-P-C4' energy: -31.414
flat angles P-C4'-P energy: -22.375
tors. eta vs tors. theta energy: -48.962
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: 8, replica: 3
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -564.030547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.030547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.227039 (E_RNA)
where:
Base-Base interactions energy: -420.265
where: short stacking energy: -160.297
Base-Backbone interact. energy: -0.001
local terms energy: -143.960543
where:
bonds (distance) C4'-P energy: -21.864
bonds (distance) P-C4' energy: -26.250
flat angles C4'-P-C4' energy: -26.411
flat angles P-C4'-P energy: -19.719
tors. eta vs tors. theta energy: -49.718
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -512.087115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.087115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.737342 (E_RNA)
where:
Base-Base interactions energy: -385.730
where: short stacking energy: -141.344
Base-Backbone interact. energy: -0.566
local terms energy: -126.441854
where:
bonds (distance) C4'-P energy: -16.137
bonds (distance) P-C4' energy: -23.211
flat angles C4'-P-C4' energy: -31.553
flat angles P-C4'-P energy: -17.074
tors. eta vs tors. theta energy: -38.467
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: 4
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -494.285587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.285587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.499873 (E_RNA)
where:
Base-Base interactions energy: -366.350
where: short stacking energy: -128.719
Base-Backbone interact. energy: -0.059
local terms energy: -129.090702
where:
bonds (distance) C4'-P energy: -21.114
bonds (distance) P-C4' energy: -25.538
flat angles C4'-P-C4' energy: -26.710
flat angles P-C4'-P energy: -16.332
tors. eta vs tors. theta energy: -39.396
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: 1, replica: 10
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -611.482518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.482518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.687051 (E_RNA)
where:
Base-Base interactions energy: -446.150
where: short stacking energy: -174.702
Base-Backbone interact. energy: -0.239
local terms energy: -166.003075
where:
bonds (distance) C4'-P energy: -28.679
bonds (distance) P-C4' energy: -30.615
flat angles C4'-P-C4' energy: -31.397
flat angles P-C4'-P energy: -24.708
tors. eta vs tors. theta energy: -50.605
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -607.930832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.930832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.302774 (E_RNA)
where:
Base-Base interactions energy: -442.907
where: short stacking energy: -171.318
Base-Backbone interact. energy: -0.000
local terms energy: -165.395831
where:
bonds (distance) C4'-P energy: -29.037
bonds (distance) P-C4' energy: -28.515
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -52.038
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -600.976017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.976017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.063120 (E_RNA)
where:
Base-Base interactions energy: -443.397
where: short stacking energy: -169.614
Base-Backbone interact. energy: -0.000
local terms energy: -159.640382
where:
bonds (distance) C4'-P energy: -24.975
bonds (distance) P-C4' energy: -23.101
flat angles C4'-P-C4' energy: -37.162
flat angles P-C4'-P energy: -24.132
tors. eta vs tors. theta energy: -50.270
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -597.891645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.891645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.947702 (E_RNA)
where:
Base-Base interactions energy: -427.690
where: short stacking energy: -158.996
Base-Backbone interact. energy: -0.635
local terms energy: -169.623265
where:
bonds (distance) C4'-P energy: -29.446
bonds (distance) P-C4' energy: -31.397
flat angles C4'-P-C4' energy: -34.716
flat angles P-C4'-P energy: -25.163
tors. eta vs tors. theta energy: -48.900
Dist. restrs. and SS energy: 0.056 (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: 6
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -589.083826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.083826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.366116 (E_RNA)
where:
Base-Base interactions energy: -436.229
where: short stacking energy: -171.398
Base-Backbone interact. energy: -0.003
local terms energy: -153.134630
where:
bonds (distance) C4'-P energy: -20.103
bonds (distance) P-C4' energy: -26.143
flat angles C4'-P-C4' energy: -33.039
flat angles P-C4'-P energy: -22.465
tors. eta vs tors. theta energy: -51.385
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -559.547188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.547188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.709577 (E_RNA)
where:
Base-Base interactions energy: -426.784
where: short stacking energy: -163.054
Base-Backbone interact. energy: -0.003
local terms energy: -132.921919
where:
bonds (distance) C4'-P energy: -20.738
bonds (distance) P-C4' energy: -27.116
flat angles C4'-P-C4' energy: -24.458
flat angles P-C4'-P energy: -14.208
tors. eta vs tors. theta energy: -46.401
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -562.217377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.217377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.494687 (E_RNA)
where:
Base-Base interactions energy: -416.833
where: short stacking energy: -159.105
Base-Backbone interact. energy: -0.171
local terms energy: -145.491518
where:
bonds (distance) C4'-P energy: -18.548
bonds (distance) P-C4' energy: -22.425
flat angles C4'-P-C4' energy: -32.301
flat angles P-C4'-P energy: -23.167
tors. eta vs tors. theta energy: -49.050
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -545.053129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.053129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.442996 (E_RNA)
where:
Base-Base interactions energy: -414.096
where: short stacking energy: -158.259
Base-Backbone interact. energy: -0.001
local terms energy: -131.345952
where:
bonds (distance) C4'-P energy: -17.553
bonds (distance) P-C4' energy: -18.000
flat angles C4'-P-C4' energy: -30.344
flat angles P-C4'-P energy: -17.686
tors. eta vs tors. theta energy: -47.764
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: 9, replica: 4
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -501.720365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.720365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.205906 (E_RNA)
where:
Base-Base interactions energy: -378.074
where: short stacking energy: -129.885
Base-Backbone interact. energy: 2.802
local terms energy: -127.933697
where:
bonds (distance) C4'-P energy: -20.397
bonds (distance) P-C4' energy: -25.953
flat angles C4'-P-C4' energy: -30.619
flat angles P-C4'-P energy: -15.416
tors. eta vs tors. theta energy: -35.548
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -515.278768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.278768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.669394 (E_RNA)
where:
Base-Base interactions energy: -385.757
where: short stacking energy: -140.532
Base-Backbone interact. energy: -0.880
local terms energy: -129.033293
where:
bonds (distance) C4'-P energy: -20.592
bonds (distance) P-C4' energy: -21.517
flat angles C4'-P-C4' energy: -30.470
flat angles P-C4'-P energy: -19.842
tors. eta vs tors. theta energy: -36.613
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: 1, replica: 10
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -613.169397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.169397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.297208 (E_RNA)
where:
Base-Base interactions energy: -454.568
where: short stacking energy: -172.684
Base-Backbone interact. energy: -0.001
local terms energy: -159.166987
where:
bonds (distance) C4'-P energy: -22.971
bonds (distance) P-C4' energy: -30.565
flat angles C4'-P-C4' energy: -32.157
flat angles P-C4'-P energy: -24.693
tors. eta vs tors. theta energy: -48.780
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -607.756982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.756982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.141595 (E_RNA)
where:
Base-Base interactions energy: -436.582
where: short stacking energy: -170.647
Base-Backbone interact. energy: -0.167
local terms energy: -171.392524
where:
bonds (distance) C4'-P energy: -31.185
bonds (distance) P-C4' energy: -30.441
flat angles C4'-P-C4' energy: -35.481
flat angles P-C4'-P energy: -24.298
tors. eta vs tors. theta energy: -49.986
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: 3, replica: 1
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -592.961028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.961028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.177968 (E_RNA)
where:
Base-Base interactions energy: -445.612
where: short stacking energy: -170.455
Base-Backbone interact. energy: -0.001
local terms energy: -147.564796
where:
bonds (distance) C4'-P energy: -23.735
bonds (distance) P-C4' energy: -21.488
flat angles C4'-P-C4' energy: -30.211
flat angles P-C4'-P energy: -21.676
tors. eta vs tors. theta energy: -50.454
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -595.574908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.574908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.736413 (E_RNA)
where:
Base-Base interactions energy: -435.448
where: short stacking energy: -164.035
Base-Backbone interact. energy: -0.000
local terms energy: -160.287918
where:
bonds (distance) C4'-P energy: -30.937
bonds (distance) P-C4' energy: -27.491
flat angles C4'-P-C4' energy: -30.817
flat angles P-C4'-P energy: -22.529
tors. eta vs tors. theta energy: -48.514
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -585.792114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.792114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.054948 (E_RNA)
where:
Base-Base interactions energy: -430.272
where: short stacking energy: -166.121
Base-Backbone interact. energy: -0.286
local terms energy: -155.496906
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -23.293
flat angles C4'-P-C4' energy: -32.012
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -50.613
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: 6, replica: 3
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -574.717472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.717472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.789030 (E_RNA)
where:
Base-Base interactions energy: -427.414
where: short stacking energy: -160.616
Base-Backbone interact. energy: -0.011
local terms energy: -147.720482
where:
bonds (distance) C4'-P energy: -23.136
bonds (distance) P-C4' energy: -21.831
flat angles C4'-P-C4' energy: -32.311
flat angles P-C4'-P energy: -21.913
tors. eta vs tors. theta energy: -48.529
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -559.143945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.143945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.398414 (E_RNA)
where:
Base-Base interactions energy: -411.655
where: short stacking energy: -156.740
Base-Backbone interact. energy: -0.575
local terms energy: -147.168441
where:
bonds (distance) C4'-P energy: -15.852
bonds (distance) P-C4' energy: -26.662
flat angles C4'-P-C4' energy: -32.084
flat angles P-C4'-P energy: -24.975
tors. eta vs tors. theta energy: -47.595
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -557.699337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.699337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.814789 (E_RNA)
where:
Base-Base interactions energy: -419.395
where: short stacking energy: -158.820
Base-Backbone interact. energy: -0.091
local terms energy: -138.328859
where:
bonds (distance) C4'-P energy: -16.603
bonds (distance) P-C4' energy: -23.928
flat angles C4'-P-C4' energy: -30.687
flat angles P-C4'-P energy: -19.696
tors. eta vs tors. theta energy: -47.414
Dist. restrs. and SS energy: 0.115 (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: 4
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -484.859789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.859789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.288150 (E_RNA)
where:
Base-Base interactions energy: -372.310
where: short stacking energy: -145.444
Base-Backbone interact. energy: 1.158
local terms energy: -115.135503
where:
bonds (distance) C4'-P energy: -16.311
bonds (distance) P-C4' energy: -19.858
flat angles C4'-P-C4' energy: -26.204
flat angles P-C4'-P energy: -13.775
tors. eta vs tors. theta energy: -38.988
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: 7
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -519.718327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.718327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.952536 (E_RNA)
where:
Base-Base interactions energy: -389.179
where: short stacking energy: -145.306
Base-Backbone interact. energy: 0.149
local terms energy: -130.922923
where:
bonds (distance) C4'-P energy: -18.532
bonds (distance) P-C4' energy: -22.567
flat angles C4'-P-C4' energy: -29.963
flat angles P-C4'-P energy: -19.209
tors. eta vs tors. theta energy: -40.651
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -617.952567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.952567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.007479 (E_RNA)
where:
Base-Base interactions energy: -449.852
where: short stacking energy: -169.372
Base-Backbone interact. energy: -0.004
local terms energy: -168.151771
where:
bonds (distance) C4'-P energy: -30.871
bonds (distance) P-C4' energy: -34.244
flat angles C4'-P-C4' energy: -31.223
flat angles P-C4'-P energy: -21.465
tors. eta vs tors. theta energy: -50.348
Dist. restrs. and SS energy: 0.055 (S_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: 434
Temperature: 0.950000
Total energy: -602.070453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.070453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.488487 (E_RNA)
where:
Base-Base interactions energy: -445.497
where: short stacking energy: -172.732
Base-Backbone interact. energy: -0.293
local terms energy: -156.698986
where:
bonds (distance) C4'-P energy: -24.953
bonds (distance) P-C4' energy: -32.135
flat angles C4'-P-C4' energy: -25.358
flat angles P-C4'-P energy: -24.898
tors. eta vs tors. theta energy: -49.355
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -602.449577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.449577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.724774 (E_RNA)
where:
Base-Base interactions energy: -449.329
where: short stacking energy: -171.347
Base-Backbone interact. energy: -0.000
local terms energy: -153.395148
where:
bonds (distance) C4'-P energy: -29.432
bonds (distance) P-C4' energy: -19.116
flat angles C4'-P-C4' energy: -31.592
flat angles P-C4'-P energy: -22.177
tors. eta vs tors. theta energy: -51.079
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -595.851763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.851763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.421193 (E_RNA)
where:
Base-Base interactions energy: -438.990
where: short stacking energy: -167.207
Base-Backbone interact. energy: -0.003
local terms energy: -157.427745
where:
bonds (distance) C4'-P energy: -24.903
bonds (distance) P-C4' energy: -31.111
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -21.571
tors. eta vs tors. theta energy: -48.650
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -582.109742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.109742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.417258 (E_RNA)
where:
Base-Base interactions energy: -436.172
where: short stacking energy: -168.255
Base-Backbone interact. energy: -0.001
local terms energy: -146.244119
where:
bonds (distance) C4'-P energy: -17.019
bonds (distance) P-C4' energy: -22.306
flat angles C4'-P-C4' energy: -34.424
flat angles P-C4'-P energy: -24.051
tors. eta vs tors. theta energy: -48.444
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: 6, replica: 5
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -581.477197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.477197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.820913 (E_RNA)
where:
Base-Base interactions energy: -433.693
where: short stacking energy: -164.785
Base-Backbone interact. energy: -0.000
local terms energy: -148.127489
where:
bonds (distance) C4'-P energy: -27.681
bonds (distance) P-C4' energy: -21.083
flat angles C4'-P-C4' energy: -30.081
flat angles P-C4'-P energy: -19.455
tors. eta vs tors. theta energy: -49.827
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: 7, replica: 8
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -574.849300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.849300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.107443 (E_RNA)
where:
Base-Base interactions energy: -435.391
where: short stacking energy: -168.885
Base-Backbone interact. energy: -0.663
local terms energy: -139.053698
where:
bonds (distance) C4'-P energy: -21.444
bonds (distance) P-C4' energy: -17.872
flat angles C4'-P-C4' energy: -32.375
flat angles P-C4'-P energy: -17.846
tors. eta vs tors. theta energy: -49.517
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -560.024499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.024499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.633684 (E_RNA)
where:
Base-Base interactions energy: -419.000
where: short stacking energy: -158.626
Base-Backbone interact. energy: -0.004
local terms energy: -141.629901
where:
bonds (distance) C4'-P energy: -16.184
bonds (distance) P-C4' energy: -30.619
flat angles C4'-P-C4' energy: -25.816
flat angles P-C4'-P energy: -19.363
tors. eta vs tors. theta energy: -49.648
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: 9, replica: 7
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -534.442666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.442666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.943161 (E_RNA)
where:
Base-Base interactions energy: -393.583
where: short stacking energy: -154.085
Base-Backbone interact. energy: 0.719
local terms energy: -143.079440
where:
bonds (distance) C4'-P energy: -25.097
bonds (distance) P-C4' energy: -23.888
flat angles C4'-P-C4' energy: -33.189
flat angles P-C4'-P energy: -20.457
tors. eta vs tors. theta energy: -40.449
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: 4
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -513.089729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.089729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.495492 (E_RNA)
where:
Base-Base interactions energy: -377.110
where: short stacking energy: -137.764
Base-Backbone interact. energy: -0.315
local terms energy: -137.070836
where:
bonds (distance) C4'-P energy: -18.464
bonds (distance) P-C4' energy: -21.082
flat angles C4'-P-C4' energy: -32.393
flat angles P-C4'-P energy: -22.796
tors. eta vs tors. theta energy: -42.336
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: 1, replica: 9
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -613.090009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.090009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.123181 (E_RNA)
where:
Base-Base interactions energy: -448.961
where: short stacking energy: -172.791
Base-Backbone interact. energy: -0.617
local terms energy: -163.545411
where:
bonds (distance) C4'-P energy: -24.994
bonds (distance) P-C4' energy: -30.144
flat angles C4'-P-C4' energy: -34.652
flat angles P-C4'-P energy: -23.475
tors. eta vs tors. theta energy: -50.282
Dist. restrs. and SS energy: 0.033 (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: 10
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -597.692890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.692890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.969606 (E_RNA)
where:
Base-Base interactions energy: -439.107
where: short stacking energy: -167.241
Base-Backbone interact. energy: -0.518
local terms energy: -158.345259
where:
bonds (distance) C4'-P energy: -27.016
bonds (distance) P-C4' energy: -28.913
flat angles C4'-P-C4' energy: -31.052
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -48.237
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -618.350279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.350279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.472057 (E_RNA)
where:
Base-Base interactions energy: -443.909
where: short stacking energy: -168.353
Base-Backbone interact. energy: -0.000
local terms energy: -174.563179
where:
bonds (distance) C4'-P energy: -31.368
bonds (distance) P-C4' energy: -29.276
flat angles C4'-P-C4' energy: -34.810
flat angles P-C4'-P energy: -28.362
tors. eta vs tors. theta energy: -50.746
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -580.040914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.040914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.207693 (E_RNA)
where:
Base-Base interactions energy: -434.130
where: short stacking energy: -166.735
Base-Backbone interact. energy: -0.001
local terms energy: -149.522535
where:
bonds (distance) C4'-P energy: -20.570
bonds (distance) P-C4' energy: -26.835
flat angles C4'-P-C4' energy: -27.331
flat angles P-C4'-P energy: -26.759
tors. eta vs tors. theta energy: -48.027
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.446 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -586.100900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.100900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.559361 (E_RNA)
where:
Base-Base interactions energy: -430.589
where: short stacking energy: -168.680
Base-Backbone interact. energy: -0.257
local terms energy: -155.713510
where:
bonds (distance) C4'-P energy: -25.014
bonds (distance) P-C4' energy: -27.830
flat angles C4'-P-C4' energy: -30.651
flat angles P-C4'-P energy: -21.826
tors. eta vs tors. theta energy: -50.394
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: 6, replica: 8
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -575.925349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.925349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.165604 (E_RNA)
where:
Base-Base interactions energy: -430.782
where: short stacking energy: -163.490
Base-Backbone interact. energy: -0.011
local terms energy: -145.372516
where:
bonds (distance) C4'-P energy: -18.906
bonds (distance) P-C4' energy: -24.812
flat angles C4'-P-C4' energy: -28.775
flat angles P-C4'-P energy: -24.245
tors. eta vs tors. theta energy: -48.634
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -577.381380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.381380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.589055 (E_RNA)
where:
Base-Base interactions energy: -432.631
where: short stacking energy: -165.718
Base-Backbone interact. energy: -0.001
local terms energy: -144.956796
where:
bonds (distance) C4'-P energy: -26.878
bonds (distance) P-C4' energy: -15.747
flat angles C4'-P-C4' energy: -27.686
flat angles P-C4'-P energy: -26.529
tors. eta vs tors. theta energy: -48.117
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -557.161071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.161071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.490691 (E_RNA)
where:
Base-Base interactions energy: -410.393
where: short stacking energy: -152.193
Base-Backbone interact. energy: -0.165
local terms energy: -146.932724
where:
bonds (distance) C4'-P energy: -21.793
bonds (distance) P-C4' energy: -24.681
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -21.901
tors. eta vs tors. theta energy: -48.257
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -533.782815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.782815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.138286 (E_RNA)
where:
Base-Base interactions energy: -412.436
where: short stacking energy: -153.186
Base-Backbone interact. energy: -0.647
local terms energy: -121.055356
where:
bonds (distance) C4'-P energy: -17.479
bonds (distance) P-C4' energy: -20.161
flat angles C4'-P-C4' energy: -30.839
flat angles P-C4'-P energy: -14.598
tors. eta vs tors. theta energy: -37.979
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: 10, replica: 4
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -493.827643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.827643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.558141 (E_RNA)
where:
Base-Base interactions energy: -348.682
where: short stacking energy: -129.395
Base-Backbone interact. energy: -0.668
local terms energy: -145.208403
where:
bonds (distance) C4'-P energy: -22.728
bonds (distance) P-C4' energy: -27.919
flat angles C4'-P-C4' energy: -33.655
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -40.774
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: 1, replica: 10
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -601.140887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.140887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.202826 (E_RNA)
where:
Base-Base interactions energy: -448.842
where: short stacking energy: -169.741
Base-Backbone interact. energy: -0.008
local terms energy: -152.352605
where:
bonds (distance) C4'-P energy: -24.117
bonds (distance) P-C4' energy: -26.993
flat angles C4'-P-C4' energy: -32.926
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -47.312
Dist. restrs. and SS energy: 0.062 (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: 9
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -607.724227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.724227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.976489 (E_RNA)
where:
Base-Base interactions energy: -438.239
where: short stacking energy: -171.872
Base-Backbone interact. energy: -0.001
local terms energy: -169.736835
where:
bonds (distance) C4'-P energy: -28.337
bonds (distance) P-C4' energy: -31.075
flat angles C4'-P-C4' energy: -33.611
flat angles P-C4'-P energy: -27.071
tors. eta vs tors. theta energy: -49.643
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -600.375675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.375675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.548886 (E_RNA)
where:
Base-Base interactions energy: -432.571
where: short stacking energy: -166.369
Base-Backbone interact. energy: -0.280
local terms energy: -167.697867
where:
bonds (distance) C4'-P energy: -29.129
bonds (distance) P-C4' energy: -28.633
flat angles C4'-P-C4' energy: -31.330
flat angles P-C4'-P energy: -27.497
tors. eta vs tors. theta energy: -51.110
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -593.419385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.419385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.699356 (E_RNA)
where:
Base-Base interactions energy: -435.694
where: short stacking energy: -164.275
Base-Backbone interact. energy: -0.240
local terms energy: -157.765194
where:
bonds (distance) C4'-P energy: -29.251
bonds (distance) P-C4' energy: -25.238
flat angles C4'-P-C4' energy: -27.583
flat angles P-C4'-P energy: -26.682
tors. eta vs tors. theta energy: -49.012
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -579.323762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.323762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.369561 (E_RNA)
where:
Base-Base interactions energy: -430.652
where: short stacking energy: -164.003
Base-Backbone interact. energy: -0.010
local terms energy: -148.707256
where:
bonds (distance) C4'-P energy: -21.258
bonds (distance) P-C4' energy: -24.733
flat angles C4'-P-C4' energy: -29.004
flat angles P-C4'-P energy: -24.100
tors. eta vs tors. theta energy: -49.612
Dist. restrs. and SS energy: 0.046 (S_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: 436
Temperature: 1.150000
Total energy: -576.749110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.749110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.963868 (E_RNA)
where:
Base-Base interactions energy: -423.598
where: short stacking energy: -161.676
Base-Backbone interact. energy: -0.239
local terms energy: -153.126515
where:
bonds (distance) C4'-P energy: -25.532
bonds (distance) P-C4' energy: -22.716
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -48.399
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -573.310223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.310223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.599353 (E_RNA)
where:
Base-Base interactions energy: -417.810
where: short stacking energy: -160.051
Base-Backbone interact. energy: -0.730
local terms energy: -155.059164
where:
bonds (distance) C4'-P energy: -26.306
bonds (distance) P-C4' energy: -27.373
flat angles C4'-P-C4' energy: -30.609
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -47.671
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: 8, replica: 5
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -578.878146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.878146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.231004 (E_RNA)
where:
Base-Base interactions energy: -420.573
where: short stacking energy: -161.819
Base-Backbone interact. energy: -0.002
local terms energy: -158.656127
where:
bonds (distance) C4'-P energy: -26.105
bonds (distance) P-C4' energy: -26.184
flat angles C4'-P-C4' energy: -31.576
flat angles P-C4'-P energy: -26.099
tors. eta vs tors. theta energy: -48.693
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -495.792796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.792796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.682144 (E_RNA)
where:
Base-Base interactions energy: -373.482
where: short stacking energy: -136.937
Base-Backbone interact. energy: -0.482
local terms energy: -125.718036
where:
bonds (distance) C4'-P energy: -22.123
bonds (distance) P-C4' energy: -23.300
flat angles C4'-P-C4' energy: -23.869
flat angles P-C4'-P energy: -20.044
tors. eta vs tors. theta energy: -36.382
Dist. restrs. and SS energy: 3.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -524.797604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.797604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.457944 (E_RNA)
where:
Base-Base interactions energy: -404.131
where: short stacking energy: -152.164
Base-Backbone interact. energy: 5.612
local terms energy: -126.939015
where:
bonds (distance) C4'-P energy: -20.991
bonds (distance) P-C4' energy: -21.279
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -16.296
tors. eta vs tors. theta energy: -37.041
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: 1, replica: 10
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -607.357766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.357766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.854191 (E_RNA)
where:
Base-Base interactions energy: -449.701
where: short stacking energy: -173.554
Base-Backbone interact. energy: -0.762
local terms energy: -158.956598
where:
bonds (distance) C4'-P energy: -26.051
bonds (distance) P-C4' energy: -28.035
flat angles C4'-P-C4' energy: -29.177
flat angles P-C4'-P energy: -24.796
tors. eta vs tors. theta energy: -50.898
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -604.002435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.002435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.516285 (E_RNA)
where:
Base-Base interactions energy: -444.325
where: short stacking energy: -170.883
Base-Backbone interact. energy: -0.156
local terms energy: -160.035421
where:
bonds (distance) C4'-P energy: -21.402
bonds (distance) P-C4' energy: -26.322
flat angles C4'-P-C4' energy: -34.093
flat angles P-C4'-P energy: -25.091
tors. eta vs tors. theta energy: -53.127
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: 437
Temperature: 1.000000
Total energy: -604.299614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.299614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.507956 (E_RNA)
where:
Base-Base interactions energy: -452.329
where: short stacking energy: -174.483
Base-Backbone interact. energy: -0.004
local terms energy: -152.174835
where:
bonds (distance) C4'-P energy: -28.247
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -30.278
flat angles P-C4'-P energy: -19.211
tors. eta vs tors. theta energy: -51.688
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -600.703581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.703581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.831390 (E_RNA)
where:
Base-Base interactions energy: -445.101
where: short stacking energy: -167.981
Base-Backbone interact. energy: -0.280
local terms energy: -155.450009
where:
bonds (distance) C4'-P energy: -26.072
bonds (distance) P-C4' energy: -23.713
flat angles C4'-P-C4' energy: -32.691
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -49.635
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -586.082127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.082127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.456832 (E_RNA)
where:
Base-Base interactions energy: -430.883
where: short stacking energy: -166.821
Base-Backbone interact. energy: -0.335
local terms energy: -155.246040
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -25.851
flat angles C4'-P-C4' energy: -30.203
flat angles P-C4'-P energy: -22.566
tors. eta vs tors. theta energy: -49.506
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -580.544628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.544628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.950645 (E_RNA)
where:
Base-Base interactions energy: -428.282
where: short stacking energy: -162.804
Base-Backbone interact. energy: -0.002
local terms energy: -152.666709
where:
bonds (distance) C4'-P energy: -23.052
bonds (distance) P-C4' energy: -24.173
flat angles C4'-P-C4' energy: -31.419
flat angles P-C4'-P energy: -24.459
tors. eta vs tors. theta energy: -49.564
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: 7, replica: 2
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -577.576258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.576258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.794281 (E_RNA)
where:
Base-Base interactions energy: -421.088
where: short stacking energy: -165.847
Base-Backbone interact. energy: -0.299
local terms energy: -156.408133
where:
bonds (distance) C4'-P energy: -24.645
bonds (distance) P-C4' energy: -24.796
flat angles C4'-P-C4' energy: -29.347
flat angles P-C4'-P energy: -26.052
tors. eta vs tors. theta energy: -51.569
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -567.649099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.649099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.190448 (E_RNA)
where:
Base-Base interactions energy: -427.649
where: short stacking energy: -166.207
Base-Backbone interact. energy: -0.240
local terms energy: -140.301447
where:
bonds (distance) C4'-P energy: -19.333
bonds (distance) P-C4' energy: -20.485
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -22.984
tors. eta vs tors. theta energy: -47.272
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: 4
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -496.576958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.576958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.536579 (E_RNA)
where:
Base-Base interactions energy: -382.328
where: short stacking energy: -139.688
Base-Backbone interact. energy: -0.320
local terms energy: -116.888660
where:
bonds (distance) C4'-P energy: -18.967
bonds (distance) P-C4' energy: -24.698
flat angles C4'-P-C4' energy: -24.820
flat angles P-C4'-P energy: -13.564
tors. eta vs tors. theta energy: -34.840
Dist. restrs. and SS energy: 2.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -503.369368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.369368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.519969 (E_RNA)
where:
Base-Base interactions energy: -384.647
where: short stacking energy: -146.545
Base-Backbone interact. energy: 5.424
local terms energy: -127.297068
where:
bonds (distance) C4'-P energy: -15.532
bonds (distance) P-C4' energy: -33.498
flat angles C4'-P-C4' energy: -26.079
flat angles P-C4'-P energy: -11.220
tors. eta vs tors. theta energy: -40.969
Dist. restrs. and SS energy: 3.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -613.851024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.851024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.018883 (E_RNA)
where:
Base-Base interactions energy: -449.047
where: short stacking energy: -173.845
Base-Backbone interact. energy: -0.041
local terms energy: -164.930237
where:
bonds (distance) C4'-P energy: -30.010
bonds (distance) P-C4' energy: -29.217
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -25.142
tors. eta vs tors. theta energy: -49.468
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -608.304172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.304172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.398033 (E_RNA)
where:
Base-Base interactions energy: -445.113
where: short stacking energy: -168.377
Base-Backbone interact. energy: -0.130
local terms energy: -163.154969
where:
bonds (distance) C4'-P energy: -26.778
bonds (distance) P-C4' energy: -29.936
flat angles C4'-P-C4' energy: -30.759
flat angles P-C4'-P energy: -24.905
tors. eta vs tors. theta energy: -50.778
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: 3, replica: 3
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -595.240937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.240937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.749158 (E_RNA)
where:
Base-Base interactions energy: -434.113
where: short stacking energy: -165.598
Base-Backbone interact. energy: -0.001
local terms energy: -162.903189
where:
bonds (distance) C4'-P energy: -30.206
bonds (distance) P-C4' energy: -27.100
flat angles C4'-P-C4' energy: -32.696
flat angles P-C4'-P energy: -22.463
tors. eta vs tors. theta energy: -50.437
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -602.540634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.540634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.033886 (E_RNA)
where:
Base-Base interactions energy: -440.003
where: short stacking energy: -165.245
Base-Backbone interact. energy: -0.041
local terms energy: -162.990041
where:
bonds (distance) C4'-P energy: -30.025
bonds (distance) P-C4' energy: -30.714
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -18.879
tors. eta vs tors. theta energy: -52.026
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -582.915204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.915204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.405604 (E_RNA)
where:
Base-Base interactions energy: -424.093
where: short stacking energy: -158.502
Base-Backbone interact. energy: -0.219
local terms energy: -159.093664
where:
bonds (distance) C4'-P energy: -27.671
bonds (distance) P-C4' energy: -28.391
flat angles C4'-P-C4' energy: -32.858
flat angles P-C4'-P energy: -21.033
tors. eta vs tors. theta energy: -49.140
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: 8
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -574.425893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.425893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.128817 (E_RNA)
where:
Base-Base interactions energy: -428.803
where: short stacking energy: -159.938
Base-Backbone interact. energy: -0.211
local terms energy: -146.115155
where:
bonds (distance) C4'-P energy: -20.104
bonds (distance) P-C4' energy: -26.636
flat angles C4'-P-C4' energy: -30.892
flat angles P-C4'-P energy: -20.625
tors. eta vs tors. theta energy: -47.858
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: 7, replica: 5
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -566.393046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.393046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.083391 (E_RNA)
where:
Base-Base interactions energy: -422.421
where: short stacking energy: -163.106
Base-Backbone interact. energy: -0.001
local terms energy: -144.661381
where:
bonds (distance) C4'-P energy: -29.843
bonds (distance) P-C4' energy: -29.240
flat angles C4'-P-C4' energy: -24.548
flat angles P-C4'-P energy: -15.256
tors. eta vs tors. theta energy: -45.774
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -574.321617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.321617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.496291 (E_RNA)
where:
Base-Base interactions energy: -421.745
where: short stacking energy: -158.661
Base-Backbone interact. energy: -0.825
local terms energy: -152.055204
where:
bonds (distance) C4'-P energy: -20.596
bonds (distance) P-C4' energy: -30.673
flat angles C4'-P-C4' energy: -30.651
flat angles P-C4'-P energy: -21.510
tors. eta vs tors. theta energy: -48.625
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -512.477317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.477317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.046347 (E_RNA)
where:
Base-Base interactions energy: -390.012
where: short stacking energy: -141.784
Base-Backbone interact. energy: -0.721
local terms energy: -128.313448
where:
bonds (distance) C4'-P energy: -21.570
bonds (distance) P-C4' energy: -20.696
flat angles C4'-P-C4' energy: -28.471
flat angles P-C4'-P energy: -18.394
tors. eta vs tors. theta energy: -39.182
Dist. restrs. and SS energy: 6.569 (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: 4
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -504.232811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.232811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.479861 (E_RNA)
where:
Base-Base interactions energy: -378.668
where: short stacking energy: -134.094
Base-Backbone interact. energy: 0.258
local terms energy: -128.070053
where:
bonds (distance) C4'-P energy: -23.467
bonds (distance) P-C4' energy: -18.869
flat angles C4'-P-C4' energy: -28.421
flat angles P-C4'-P energy: -19.560
tors. eta vs tors. theta energy: -37.753
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -609.761944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.761944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.817303 (E_RNA)
where:
Base-Base interactions energy: -454.637
where: short stacking energy: -178.807
Base-Backbone interact. energy: -0.122
local terms energy: -155.058555
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -24.792
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -24.575
tors. eta vs tors. theta energy: -47.951
Dist. restrs. and SS energy: 0.055 (S_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: 439
Temperature: 0.950000
Total energy: -609.696756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.696756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.942488 (E_RNA)
where:
Base-Base interactions energy: -439.749
where: short stacking energy: -172.502
Base-Backbone interact. energy: -0.163
local terms energy: -170.030238
where:
bonds (distance) C4'-P energy: -27.564
bonds (distance) P-C4' energy: -27.918
flat angles C4'-P-C4' energy: -33.630
flat angles P-C4'-P energy: -29.677
tors. eta vs tors. theta energy: -51.241
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -597.562552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.562552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.815788 (E_RNA)
where:
Base-Base interactions energy: -445.720
where: short stacking energy: -169.001
Base-Backbone interact. energy: -0.001
local terms energy: -152.094218
where:
bonds (distance) C4'-P energy: -27.205
bonds (distance) P-C4' energy: -19.854
flat angles C4'-P-C4' energy: -34.946
flat angles P-C4'-P energy: -21.809
tors. eta vs tors. theta energy: -48.280
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -597.041719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.041719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.302762 (E_RNA)
where:
Base-Base interactions energy: -439.627
where: short stacking energy: -168.709
Base-Backbone interact. energy: -0.004
local terms energy: -157.671635
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -28.225
flat angles C4'-P-C4' energy: -34.165
flat angles P-C4'-P energy: -19.133
tors. eta vs tors. theta energy: -51.356
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -583.685110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.685110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.050908 (E_RNA)
where:
Base-Base interactions energy: -436.475
where: short stacking energy: -167.811
Base-Backbone interact. energy: -0.005
local terms energy: -147.571227
where:
bonds (distance) C4'-P energy: -24.106
bonds (distance) P-C4' energy: -17.961
flat angles C4'-P-C4' energy: -32.067
flat angles P-C4'-P energy: -24.534
tors. eta vs tors. theta energy: -48.904
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -586.320073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.320073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.589851 (E_RNA)
where:
Base-Base interactions energy: -436.195
where: short stacking energy: -169.947
Base-Backbone interact. energy: 0.089
local terms energy: -150.483840
where:
bonds (distance) C4'-P energy: -26.597
bonds (distance) P-C4' energy: -22.611
flat angles C4'-P-C4' energy: -28.806
flat angles P-C4'-P energy: -27.264
tors. eta vs tors. theta energy: -45.206
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -563.085799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.085799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.391420 (E_RNA)
where:
Base-Base interactions energy: -415.195
where: short stacking energy: -153.334
Base-Backbone interact. energy: -0.004
local terms energy: -148.520860
where:
bonds (distance) C4'-P energy: -20.987
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -28.501
flat angles P-C4'-P energy: -26.475
tors. eta vs tors. theta energy: -47.101
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -564.468711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.468711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.836645 (E_RNA)
where:
Base-Base interactions energy: -420.564
where: short stacking energy: -160.355
Base-Backbone interact. energy: -0.213
local terms energy: -144.194502
where:
bonds (distance) C4'-P energy: -22.123
bonds (distance) P-C4' energy: -26.631
flat angles C4'-P-C4' energy: -27.286
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -47.847
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -509.668344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.668344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.998973 (E_RNA)
where:
Base-Base interactions energy: -376.328
where: short stacking energy: -130.111
Base-Backbone interact. energy: 1.252
local terms energy: -134.923707
where:
bonds (distance) C4'-P energy: -19.548
bonds (distance) P-C4' energy: -24.093
flat angles C4'-P-C4' energy: -32.237
flat angles P-C4'-P energy: -21.121
tors. eta vs tors. theta energy: -37.924
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -497.533132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.533132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.663427 (E_RNA)
where:
Base-Base interactions energy: -364.748
where: short stacking energy: -132.906
Base-Backbone interact. energy: -0.834
local terms energy: -134.081605
where:
bonds (distance) C4'-P energy: -19.568
bonds (distance) P-C4' energy: -27.952
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -17.575
tors. eta vs tors. theta energy: -38.794
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: 1, replica: 10
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -616.394390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.394390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.785296 (E_RNA)
where:
Base-Base interactions energy: -445.146
where: short stacking energy: -169.545
Base-Backbone interact. energy: -0.001
local terms energy: -172.106871
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -33.925
flat angles C4'-P-C4' energy: -35.169
flat angles P-C4'-P energy: -24.552
tors. eta vs tors. theta energy: -51.484
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -607.195739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.195739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.362965 (E_RNA)
where:
Base-Base interactions energy: -442.976
where: short stacking energy: -167.369
Base-Backbone interact. energy: -0.122
local terms energy: -164.264563
where:
bonds (distance) C4'-P energy: -32.298
bonds (distance) P-C4' energy: -26.453
flat angles C4'-P-C4' energy: -30.977
flat angles P-C4'-P energy: -24.009
tors. eta vs tors. theta energy: -50.527
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -605.343685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.343685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.777274 (E_RNA)
where:
Base-Base interactions energy: -447.009
where: short stacking energy: -172.339
Base-Backbone interact. energy: -0.000
local terms energy: -158.768257
where:
bonds (distance) C4'-P energy: -24.335
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -31.168
flat angles P-C4'-P energy: -25.694
tors. eta vs tors. theta energy: -50.358
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -595.415310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.415310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.699823 (E_RNA)
where:
Base-Base interactions energy: -440.424
where: short stacking energy: -170.125
Base-Backbone interact. energy: -0.000
local terms energy: -155.275885
where:
bonds (distance) C4'-P energy: -23.738
bonds (distance) P-C4' energy: -26.464
flat angles C4'-P-C4' energy: -31.040
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -50.316
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -582.609790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.609790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.845060 (E_RNA)
where:
Base-Base interactions energy: -430.761
where: short stacking energy: -162.484
Base-Backbone interact. energy: -0.042
local terms energy: -152.042639
where:
bonds (distance) C4'-P energy: -22.199
bonds (distance) P-C4' energy: -22.675
flat angles C4'-P-C4' energy: -33.888
flat angles P-C4'-P energy: -24.258
tors. eta vs tors. theta energy: -49.022
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -583.835010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.835010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.349515 (E_RNA)
where:
Base-Base interactions energy: -423.788
where: short stacking energy: -165.959
Base-Backbone interact. energy: -0.002
local terms energy: -161.335841
where:
bonds (distance) C4'-P energy: -27.721
bonds (distance) P-C4' energy: -27.612
flat angles C4'-P-C4' energy: -32.764
flat angles P-C4'-P energy: -21.170
tors. eta vs tors. theta energy: -52.069
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -567.464451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.464451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.592323 (E_RNA)
where:
Base-Base interactions energy: -424.775
where: short stacking energy: -159.311
Base-Backbone interact. energy: -0.001
local terms energy: -142.816103
where:
bonds (distance) C4'-P energy: -25.021
bonds (distance) P-C4' energy: -21.115
flat angles C4'-P-C4' energy: -26.865
flat angles P-C4'-P energy: -20.849
tors. eta vs tors. theta energy: -48.966
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -558.693024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.693024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.030309 (E_RNA)
where:
Base-Base interactions energy: -424.690
where: short stacking energy: -160.911
Base-Backbone interact. energy: -0.330
local terms energy: -134.010331
where:
bonds (distance) C4'-P energy: -22.139
bonds (distance) P-C4' energy: -24.258
flat angles C4'-P-C4' energy: -28.312
flat angles P-C4'-P energy: -12.926
tors. eta vs tors. theta energy: -46.374
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -526.894732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.894732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.130093 (E_RNA)
where:
Base-Base interactions energy: -394.600
where: short stacking energy: -146.256
Base-Backbone interact. energy: -1.176
local terms energy: -131.353622
where:
bonds (distance) C4'-P energy: -16.994
bonds (distance) P-C4' energy: -25.951
flat angles C4'-P-C4' energy: -27.908
flat angles P-C4'-P energy: -23.094
tors. eta vs tors. theta energy: -37.407
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -488.385988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.385988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.576155 (E_RNA)
where:
Base-Base interactions energy: -358.306
where: short stacking energy: -125.502
Base-Backbone interact. energy: 0.062
local terms energy: -131.331850
where:
bonds (distance) C4'-P energy: -19.411
bonds (distance) P-C4' energy: -28.035
flat angles C4'-P-C4' energy: -29.511
flat angles P-C4'-P energy: -16.043
tors. eta vs tors. theta energy: -38.331
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: 10
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -613.060910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.060910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.241892 (E_RNA)
where:
Base-Base interactions energy: -448.265
where: short stacking energy: -173.189
Base-Backbone interact. energy: -0.042
local terms energy: -164.934466
where:
bonds (distance) C4'-P energy: -30.235
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -33.943
flat angles P-C4'-P energy: -22.491
tors. eta vs tors. theta energy: -51.047
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -605.116003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.116003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.284933 (E_RNA)
where:
Base-Base interactions energy: -438.363
where: short stacking energy: -171.403
Base-Backbone interact. energy: -0.003
local terms energy: -166.918870
where:
bonds (distance) C4'-P energy: -26.416
bonds (distance) P-C4' energy: -32.236
flat angles C4'-P-C4' energy: -32.954
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -52.614
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -589.591082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.591082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.795963 (E_RNA)
where:
Base-Base interactions energy: -430.732
where: short stacking energy: -159.904
Base-Backbone interact. energy: -0.001
local terms energy: -159.063580
where:
bonds (distance) C4'-P energy: -26.435
bonds (distance) P-C4' energy: -25.413
flat angles C4'-P-C4' energy: -30.729
flat angles P-C4'-P energy: -28.411
tors. eta vs tors. theta energy: -48.076
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -597.701550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.701550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.069333 (E_RNA)
where:
Base-Base interactions energy: -429.043
where: short stacking energy: -160.811
Base-Backbone interact. energy: -0.000
local terms energy: -169.026134
where:
bonds (distance) C4'-P energy: -25.109
bonds (distance) P-C4' energy: -31.988
flat angles C4'-P-C4' energy: -36.342
flat angles P-C4'-P energy: -26.259
tors. eta vs tors. theta energy: -49.328
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -588.251744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.251744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.593231 (E_RNA)
where:
Base-Base interactions energy: -439.665
where: short stacking energy: -165.674
Base-Backbone interact. energy: -0.042
local terms energy: -148.886033
where:
bonds (distance) C4'-P energy: -20.506
bonds (distance) P-C4' energy: -28.292
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -48.126
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -573.523383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.523383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.766354 (E_RNA)
where:
Base-Base interactions energy: -427.598
where: short stacking energy: -162.743
Base-Backbone interact. energy: -0.001
local terms energy: -147.600524
where:
bonds (distance) C4'-P energy: -15.537
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -30.524
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -50.014
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -580.784448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.784448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.492994 (E_RNA)
where:
Base-Base interactions energy: -428.305
where: short stacking energy: -162.588
Base-Backbone interact. energy: -0.001
local terms energy: -153.186512
where:
bonds (distance) C4'-P energy: -21.787
bonds (distance) P-C4' energy: -30.752
flat angles C4'-P-C4' energy: -31.373
flat angles P-C4'-P energy: -19.364
tors. eta vs tors. theta energy: -49.910
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: 8, replica: 2
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -566.498841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.498841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.777943 (E_RNA)
where:
Base-Base interactions energy: -428.185
where: short stacking energy: -162.247
Base-Backbone interact. energy: 0.349
local terms energy: -138.942391
where:
bonds (distance) C4'-P energy: -18.703
bonds (distance) P-C4' energy: -21.648
flat angles C4'-P-C4' energy: -30.218
flat angles P-C4'-P energy: -17.885
tors. eta vs tors. theta energy: -50.488
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -525.110805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.110805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.893777 (E_RNA)
where:
Base-Base interactions energy: -398.976
where: short stacking energy: -147.762
Base-Backbone interact. energy: -1.023
local terms energy: -125.894988
where:
bonds (distance) C4'-P energy: -19.482
bonds (distance) P-C4' energy: -21.750
flat angles C4'-P-C4' energy: -21.787
flat angles P-C4'-P energy: -23.984
tors. eta vs tors. theta energy: -38.892
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: 10, replica: 4
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -485.006821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.006821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.238141 (E_RNA)
where:
Base-Base interactions energy: -367.899
where: short stacking energy: -135.919
Base-Backbone interact. energy: -1.421
local terms energy: -118.917463
where:
bonds (distance) C4'-P energy: -21.900
bonds (distance) P-C4' energy: -19.963
flat angles C4'-P-C4' energy: -19.420
flat angles P-C4'-P energy: -18.635
tors. eta vs tors. theta energy: -39.000
Dist. restrs. and SS energy: 3.231 (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: 3
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -616.431173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.431173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.574689 (E_RNA)
where:
Base-Base interactions energy: -443.538
where: short stacking energy: -168.007
Base-Backbone interact. energy: -0.164
local terms energy: -172.872306
where:
bonds (distance) C4'-P energy: -29.680
bonds (distance) P-C4' energy: -29.142
flat angles C4'-P-C4' energy: -35.292
flat angles P-C4'-P energy: -28.283
tors. eta vs tors. theta energy: -50.475
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -604.985055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.985055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.061002 (E_RNA)
where:
Base-Base interactions energy: -438.076
where: short stacking energy: -165.994
Base-Backbone interact. energy: -0.243
local terms energy: -167.574212
where:
bonds (distance) C4'-P energy: -31.622
bonds (distance) P-C4' energy: -31.953
flat angles C4'-P-C4' energy: -31.038
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -48.580
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -588.098194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.098194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.321390 (E_RNA)
where:
Base-Base interactions energy: -427.445
where: short stacking energy: -158.468
Base-Backbone interact. energy: -0.000
local terms energy: -160.876263
where:
bonds (distance) C4'-P energy: -29.704
bonds (distance) P-C4' energy: -27.128
flat angles C4'-P-C4' energy: -30.631
flat angles P-C4'-P energy: -26.019
tors. eta vs tors. theta energy: -47.394
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: 6
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -589.279910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.279910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.559191 (E_RNA)
where:
Base-Base interactions energy: -428.658
where: short stacking energy: -160.576
Base-Backbone interact. energy: -0.001
local terms energy: -160.900653
where:
bonds (distance) C4'-P energy: -27.305
bonds (distance) P-C4' energy: -29.829
flat angles C4'-P-C4' energy: -28.241
flat angles P-C4'-P energy: -26.267
tors. eta vs tors. theta energy: -49.259
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -591.759823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.759823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.857565 (E_RNA)
where:
Base-Base interactions energy: -438.278
where: short stacking energy: -164.143
Base-Backbone interact. energy: -0.002
local terms energy: -153.577515
where:
bonds (distance) C4'-P energy: -26.430
bonds (distance) P-C4' energy: -27.721
flat angles C4'-P-C4' energy: -30.439
flat angles P-C4'-P energy: -19.259
tors. eta vs tors. theta energy: -49.729
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -575.207817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.207817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.473492 (E_RNA)
where:
Base-Base interactions energy: -424.191
where: short stacking energy: -162.898
Base-Backbone interact. energy: -0.125
local terms energy: -151.157349
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -24.758
flat angles C4'-P-C4' energy: -30.065
flat angles P-C4'-P energy: -20.895
tors. eta vs tors. theta energy: -50.191
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -573.069247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.069247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.259230 (E_RNA)
where:
Base-Base interactions energy: -437.304
where: short stacking energy: -167.165
Base-Backbone interact. energy: -0.006
local terms energy: -135.949008
where:
bonds (distance) C4'-P energy: -29.633
bonds (distance) P-C4' energy: -17.469
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -9.292
tors. eta vs tors. theta energy: -49.061
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -558.235694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.235694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.382672 (E_RNA)
where:
Base-Base interactions energy: -409.374
where: short stacking energy: -150.188
Base-Backbone interact. energy: 0.946
local terms energy: -150.896721
where:
bonds (distance) C4'-P energy: -24.270
bonds (distance) P-C4' energy: -29.670
flat angles C4'-P-C4' energy: -26.652
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -49.469
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -530.822844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.822844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.901841 (E_RNA)
where:
Base-Base interactions energy: -402.283
where: short stacking energy: -147.469
Base-Backbone interact. energy: 0.345
local terms energy: -129.963712
where:
bonds (distance) C4'-P energy: -20.407
bonds (distance) P-C4' energy: -20.970
flat angles C4'-P-C4' energy: -24.685
flat angles P-C4'-P energy: -22.643
tors. eta vs tors. theta energy: -41.259
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: 10, replica: 4
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -501.019087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.019087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.310576 (E_RNA)
where:
Base-Base interactions energy: -370.066
where: short stacking energy: -134.174
Base-Backbone interact. energy: -1.103
local terms energy: -132.142373
where:
bonds (distance) C4'-P energy: -22.225
bonds (distance) P-C4' energy: -26.631
flat angles C4'-P-C4' energy: -29.861
flat angles P-C4'-P energy: -16.769
tors. eta vs tors. theta energy: -36.657
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: 3
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -615.660214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.660214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.774096 (E_RNA)
where:
Base-Base interactions energy: -444.818
where: short stacking energy: -170.432
Base-Backbone interact. energy: -0.019
local terms energy: -170.937174
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -34.873
flat angles C4'-P-C4' energy: -32.242
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -51.770
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -610.461742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.461742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.538281 (E_RNA)
where:
Base-Base interactions energy: -444.573
where: short stacking energy: -165.929
Base-Backbone interact. energy: -0.168
local terms energy: -165.796855
where:
bonds (distance) C4'-P energy: -24.942
bonds (distance) P-C4' energy: -30.959
flat angles C4'-P-C4' energy: -33.736
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -51.486
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -599.956695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.956695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.026026 (E_RNA)
where:
Base-Base interactions energy: -433.247
where: short stacking energy: -161.572
Base-Backbone interact. energy: -0.000
local terms energy: -166.778158
where:
bonds (distance) C4'-P energy: -28.372
bonds (distance) P-C4' energy: -27.115
flat angles C4'-P-C4' energy: -34.651
flat angles P-C4'-P energy: -26.837
tors. eta vs tors. theta energy: -49.804
Dist. restrs. and SS energy: 0.069 (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: 9
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -596.529771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.529771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.088566 (E_RNA)
where:
Base-Base interactions energy: -439.098
where: short stacking energy: -166.044
Base-Backbone interact. energy: -0.000
local terms energy: -157.990043
where:
bonds (distance) C4'-P energy: -24.082
bonds (distance) P-C4' energy: -25.485
flat angles C4'-P-C4' energy: -34.376
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -50.174
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: 5, replica: 6
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -571.741921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.741921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.042454 (E_RNA)
where:
Base-Base interactions energy: -423.811
where: short stacking energy: -163.865
Base-Backbone interact. energy: -0.059
local terms energy: -148.173297
where:
bonds (distance) C4'-P energy: -19.868
bonds (distance) P-C4' energy: -31.900
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -18.048
tors. eta vs tors. theta energy: -47.175
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: 6, replica: 2
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -564.029982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.029982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.517108 (E_RNA)
where:
Base-Base interactions energy: -427.486
where: short stacking energy: -164.092
Base-Backbone interact. energy: -0.126
local terms energy: -137.584202
where:
bonds (distance) C4'-P energy: -17.434
bonds (distance) P-C4' energy: -25.618
flat angles C4'-P-C4' energy: -23.850
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -47.554
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -568.053343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.053343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.271833 (E_RNA)
where:
Base-Base interactions energy: -422.658
where: short stacking energy: -157.145
Base-Backbone interact. energy: -0.792
local terms energy: -144.821498
where:
bonds (distance) C4'-P energy: -18.268
bonds (distance) P-C4' energy: -28.363
flat angles C4'-P-C4' energy: -28.883
flat angles P-C4'-P energy: -18.354
tors. eta vs tors. theta energy: -50.952
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -564.284976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.284976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.447066 (E_RNA)
where:
Base-Base interactions energy: -419.876
where: short stacking energy: -163.557
Base-Backbone interact. energy: -0.400
local terms energy: -145.136152
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -15.321
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -22.858
tors. eta vs tors. theta energy: -49.805
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -524.393757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.393757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.213587 (E_RNA)
where:
Base-Base interactions energy: -399.119
where: short stacking energy: -144.708
Base-Backbone interact. energy: -1.288
local terms energy: -124.806381
where:
bonds (distance) C4'-P energy: -17.649
bonds (distance) P-C4' energy: -19.880
flat angles C4'-P-C4' energy: -29.282
flat angles P-C4'-P energy: -20.079
tors. eta vs tors. theta energy: -37.917
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: 10, replica: 4
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -485.628469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.628469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.245687 (E_RNA)
where:
Base-Base interactions energy: -362.172
where: short stacking energy: -132.327
Base-Backbone interact. energy: -1.319
local terms energy: -122.755218
where:
bonds (distance) C4'-P energy: -21.183
bonds (distance) P-C4' energy: -19.643
flat angles C4'-P-C4' energy: -26.465
flat angles P-C4'-P energy: -15.092
tors. eta vs tors. theta energy: -40.373
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -612.539076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.539076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.917199 (E_RNA)
where:
Base-Base interactions energy: -439.928
where: short stacking energy: -172.940
Base-Backbone interact. energy: -0.617
local terms energy: -172.888651
where:
bonds (distance) C4'-P energy: -32.043
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -36.150
flat angles P-C4'-P energy: -18.717
tors. eta vs tors. theta energy: -52.222
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -605.390320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.390320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.680330 (E_RNA)
where:
Base-Base interactions energy: -436.031
where: short stacking energy: -169.075
Base-Backbone interact. energy: -0.002
local terms energy: -169.647771
where:
bonds (distance) C4'-P energy: -28.143
bonds (distance) P-C4' energy: -33.366
flat angles C4'-P-C4' energy: -32.360
flat angles P-C4'-P energy: -24.539
tors. eta vs tors. theta energy: -51.239
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -597.615515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.615515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.895450 (E_RNA)
where:
Base-Base interactions energy: -438.139
where: short stacking energy: -167.061
Base-Backbone interact. energy: -0.001
local terms energy: -159.755367
where:
bonds (distance) C4'-P energy: -25.291
bonds (distance) P-C4' energy: -30.312
flat angles C4'-P-C4' energy: -29.446
flat angles P-C4'-P energy: -25.436
tors. eta vs tors. theta energy: -49.271
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -588.503775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.503775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.623164 (E_RNA)
where:
Base-Base interactions energy: -434.287
where: short stacking energy: -170.801
Base-Backbone interact. energy: -0.036
local terms energy: -154.300301
where:
bonds (distance) C4'-P energy: -25.623
bonds (distance) P-C4' energy: -28.558
flat angles C4'-P-C4' energy: -31.148
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -48.046
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -568.411075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.411075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.596882 (E_RNA)
where:
Base-Base interactions energy: -424.879
where: short stacking energy: -156.225
Base-Backbone interact. energy: -0.575
local terms energy: -143.142434
where:
bonds (distance) C4'-P energy: -23.230
bonds (distance) P-C4' energy: -26.440
flat angles C4'-P-C4' energy: -28.266
flat angles P-C4'-P energy: -19.764
tors. eta vs tors. theta energy: -45.442
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -567.484130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.484130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.278099 (E_RNA)
where:
Base-Base interactions energy: -414.615
where: short stacking energy: -157.771
Base-Backbone interact. energy: -0.198
local terms energy: -153.465224
where:
bonds (distance) C4'-P energy: -27.817
bonds (distance) P-C4' energy: -31.284
flat angles C4'-P-C4' energy: -27.878
flat angles P-C4'-P energy: -20.930
tors. eta vs tors. theta energy: -45.556
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: 7, replica: 8
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -560.183452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.183452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.390499 (E_RNA)
where:
Base-Base interactions energy: -420.546
where: short stacking energy: -157.883
Base-Backbone interact. energy: -0.158
local terms energy: -139.966450
where:
bonds (distance) C4'-P energy: -24.475
bonds (distance) P-C4' energy: -16.102
flat angles C4'-P-C4' energy: -32.041
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -47.845
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -572.111262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.111262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.602423 (E_RNA)
where:
Base-Base interactions energy: -430.761
where: short stacking energy: -166.916
Base-Backbone interact. energy: -0.005
local terms energy: -142.464998
where:
bonds (distance) C4'-P energy: -24.135
bonds (distance) P-C4' energy: -18.249
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -47.972
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -507.504714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.504714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.761182 (E_RNA)
where:
Base-Base interactions energy: -383.463
where: short stacking energy: -139.696
Base-Backbone interact. energy: -0.418
local terms energy: -124.880551
where:
bonds (distance) C4'-P energy: -27.285
bonds (distance) P-C4' energy: -20.854
flat angles C4'-P-C4' energy: -25.033
flat angles P-C4'-P energy: -17.180
tors. eta vs tors. theta energy: -34.528
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: 7
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -500.691250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.691250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.845912 (E_RNA)
where:
Base-Base interactions energy: -384.324
where: short stacking energy: -144.300
Base-Backbone interact. energy: 0.039
local terms energy: -120.561234
where:
bonds (distance) C4'-P energy: -14.286
bonds (distance) P-C4' energy: -23.068
flat angles C4'-P-C4' energy: -30.887
flat angles P-C4'-P energy: -16.489
tors. eta vs tors. theta energy: -35.832
Dist. restrs. and SS energy: 4.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -608.920087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.920087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.112623 (E_RNA)
where:
Base-Base interactions energy: -442.407
where: short stacking energy: -170.982
Base-Backbone interact. energy: -0.569
local terms energy: -166.304340
where:
bonds (distance) C4'-P energy: -29.666
bonds (distance) P-C4' energy: -31.893
flat angles C4'-P-C4' energy: -29.923
flat angles P-C4'-P energy: -23.287
tors. eta vs tors. theta energy: -51.536
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -597.562830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.562830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.666906 (E_RNA)
where:
Base-Base interactions energy: -437.693
where: short stacking energy: -165.610
Base-Backbone interact. energy: -0.000
local terms energy: -159.973613
where:
bonds (distance) C4'-P energy: -26.103
bonds (distance) P-C4' energy: -24.555
flat angles C4'-P-C4' energy: -31.820
flat angles P-C4'-P energy: -27.372
tors. eta vs tors. theta energy: -50.123
Dist. restrs. and SS energy: 0.104 (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: 445
Temperature: 1.000000
Total energy: -594.783313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.783313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.201315 (E_RNA)
where:
Base-Base interactions energy: -434.073
where: short stacking energy: -164.607
Base-Backbone interact. energy: -0.000
local terms energy: -161.127626
where:
bonds (distance) C4'-P energy: -22.837
bonds (distance) P-C4' energy: -30.828
flat angles C4'-P-C4' energy: -32.526
flat angles P-C4'-P energy: -24.164
tors. eta vs tors. theta energy: -50.772
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -582.319564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.319564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.542019 (E_RNA)
where:
Base-Base interactions energy: -428.935
where: short stacking energy: -164.436
Base-Backbone interact. energy: -0.001
local terms energy: -153.606950
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -25.126
flat angles C4'-P-C4' energy: -32.987
flat angles P-C4'-P energy: -23.024
tors. eta vs tors. theta energy: -47.120
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -575.466765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.466765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.086878 (E_RNA)
where:
Base-Base interactions energy: -425.664
where: short stacking energy: -161.359
Base-Backbone interact. energy: -0.000
local terms energy: -150.422927
where:
bonds (distance) C4'-P energy: -24.769
bonds (distance) P-C4' energy: -27.600
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -18.495
tors. eta vs tors. theta energy: -48.438
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: 6, replica: 8
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -571.732680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.732680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.095725 (E_RNA)
where:
Base-Base interactions energy: -425.907
where: short stacking energy: -156.144
Base-Backbone interact. energy: -0.001
local terms energy: -146.188184
where:
bonds (distance) C4'-P energy: -27.720
bonds (distance) P-C4' energy: -20.344
flat angles C4'-P-C4' energy: -30.684
flat angles P-C4'-P energy: -20.815
tors. eta vs tors. theta energy: -46.626
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: 7, replica: 2
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -564.805734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.805734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.056089 (E_RNA)
where:
Base-Base interactions energy: -422.823
where: short stacking energy: -162.337
Base-Backbone interact. energy: -0.009
local terms energy: -142.223868
where:
bonds (distance) C4'-P energy: -21.936
bonds (distance) P-C4' energy: -27.713
flat angles C4'-P-C4' energy: -26.733
flat angles P-C4'-P energy: -16.870
tors. eta vs tors. theta energy: -48.972
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -574.669616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.669616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.926111 (E_RNA)
where:
Base-Base interactions energy: -433.491
where: short stacking energy: -163.829
Base-Backbone interact. energy: -0.000
local terms energy: -141.434325
where:
bonds (distance) C4'-P energy: -22.891
bonds (distance) P-C4' energy: -15.888
flat angles C4'-P-C4' energy: -31.385
flat angles P-C4'-P energy: -24.954
tors. eta vs tors. theta energy: -46.316
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -514.708907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.708907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.939915 (E_RNA)
where:
Base-Base interactions energy: -368.791
where: short stacking energy: -139.776
Base-Backbone interact. energy: -0.009
local terms energy: -148.139422
where:
bonds (distance) C4'-P energy: -26.071
bonds (distance) P-C4' energy: -27.599
flat angles C4'-P-C4' energy: -32.040
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -38.390
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: 10, replica: 7
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -526.581356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.581356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.098337 (E_RNA)
where:
Base-Base interactions energy: -399.435
where: short stacking energy: -149.855
Base-Backbone interact. energy: -0.072
local terms energy: -127.591170
where:
bonds (distance) C4'-P energy: -21.862
bonds (distance) P-C4' energy: -21.447
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -16.300
tors. eta vs tors. theta energy: -39.505
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: 1, replica: 9
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -610.740830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.740830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.324449 (E_RNA)
where:
Base-Base interactions energy: -447.414
where: short stacking energy: -174.264
Base-Backbone interact. energy: -0.091
local terms energy: -163.819451
where:
bonds (distance) C4'-P energy: -29.230
bonds (distance) P-C4' energy: -28.454
flat angles C4'-P-C4' energy: -34.906
flat angles P-C4'-P energy: -23.469
tors. eta vs tors. theta energy: -47.760
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: 2, replica: 10
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -609.114053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.114053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.434730 (E_RNA)
where:
Base-Base interactions energy: -446.503
where: short stacking energy: -171.405
Base-Backbone interact. energy: 0.120
local terms energy: -163.051516
where:
bonds (distance) C4'-P energy: -30.656
bonds (distance) P-C4' energy: -24.673
flat angles C4'-P-C4' energy: -31.622
flat angles P-C4'-P energy: -24.220
tors. eta vs tors. theta energy: -51.880
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -593.378865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.378865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.873959 (E_RNA)
where:
Base-Base interactions energy: -435.940
where: short stacking energy: -163.385
Base-Backbone interact. energy: -0.001
local terms energy: -157.932186
where:
bonds (distance) C4'-P energy: -21.996
bonds (distance) P-C4' energy: -29.984
flat angles C4'-P-C4' energy: -30.637
flat angles P-C4'-P energy: -25.716
tors. eta vs tors. theta energy: -49.600
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: 3
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -596.692543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.692543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.154627 (E_RNA)
where:
Base-Base interactions energy: -440.319
where: short stacking energy: -167.414
Base-Backbone interact. energy: -0.310
local terms energy: -156.526010
where:
bonds (distance) C4'-P energy: -27.408
bonds (distance) P-C4' energy: -22.705
flat angles C4'-P-C4' energy: -31.282
flat angles P-C4'-P energy: -22.657
tors. eta vs tors. theta energy: -52.474
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -573.052439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.052439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.434181 (E_RNA)
where:
Base-Base interactions energy: -417.103
where: short stacking energy: -158.313
Base-Backbone interact. energy: -0.042
local terms energy: -156.289552
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -24.796
flat angles C4'-P-C4' energy: -31.748
flat angles P-C4'-P energy: -26.052
tors. eta vs tors. theta energy: -47.749
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -577.861802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.861802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.067212 (E_RNA)
where:
Base-Base interactions energy: -426.887
where: short stacking energy: -163.660
Base-Backbone interact. energy: -0.002
local terms energy: -151.178002
where:
bonds (distance) C4'-P energy: -29.708
bonds (distance) P-C4' energy: -27.494
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -17.206
tors. eta vs tors. theta energy: -47.941
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -576.235501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.235501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.425676 (E_RNA)
where:
Base-Base interactions energy: -423.399
where: short stacking energy: -162.819
Base-Backbone interact. energy: -0.000
local terms energy: -154.026796
where:
bonds (distance) C4'-P energy: -23.135
bonds (distance) P-C4' energy: -22.633
flat angles C4'-P-C4' energy: -34.551
flat angles P-C4'-P energy: -24.068
tors. eta vs tors. theta energy: -49.641
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: 2
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -559.592188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.592188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.030603 (E_RNA)
where:
Base-Base interactions energy: -410.528
where: short stacking energy: -152.892
Base-Backbone interact. energy: -1.063
local terms energy: -148.439233
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -24.807
flat angles C4'-P-C4' energy: -28.071
flat angles P-C4'-P energy: -23.609
tors. eta vs tors. theta energy: -46.906
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -497.445629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.445629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.059202 (E_RNA)
where:
Base-Base interactions energy: -376.503
where: short stacking energy: -142.063
Base-Backbone interact. energy: -0.380
local terms energy: -122.175581
where:
bonds (distance) C4'-P energy: -17.733
bonds (distance) P-C4' energy: -19.935
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -17.485
tors. eta vs tors. theta energy: -37.575
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -522.148163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.148163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.373223 (E_RNA)
where:
Base-Base interactions energy: -396.680
where: short stacking energy: -145.303
Base-Backbone interact. energy: 1.597
local terms energy: -128.290181
where:
bonds (distance) C4'-P energy: -17.914
bonds (distance) P-C4' energy: -20.663
flat angles C4'-P-C4' energy: -26.614
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -42.020
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: 1, replica: 9
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -611.983342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.983342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.181990 (E_RNA)
where:
Base-Base interactions energy: -450.549
where: short stacking energy: -169.761
Base-Backbone interact. energy: -0.001
local terms energy: -161.632268
where:
bonds (distance) C4'-P energy: -21.195
bonds (distance) P-C4' energy: -34.850
flat angles C4'-P-C4' energy: -30.735
flat angles P-C4'-P energy: -22.864
tors. eta vs tors. theta energy: -51.990
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -614.156014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.156014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.378142 (E_RNA)
where:
Base-Base interactions energy: -452.196
where: short stacking energy: -174.815
Base-Backbone interact. energy: -0.001
local terms energy: -162.180798
where:
bonds (distance) C4'-P energy: -22.080
bonds (distance) P-C4' energy: -28.062
flat angles C4'-P-C4' energy: -34.700
flat angles P-C4'-P energy: -25.978
tors. eta vs tors. theta energy: -51.361
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -596.088408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.088408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.350721 (E_RNA)
where:
Base-Base interactions energy: -431.960
where: short stacking energy: -166.395
Base-Backbone interact. energy: -0.008
local terms energy: -164.607855
where:
bonds (distance) C4'-P energy: -28.852
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -33.301
flat angles P-C4'-P energy: -20.985
tors. eta vs tors. theta energy: -52.482
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -584.606667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.606667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.939857 (E_RNA)
where:
Base-Base interactions energy: -429.689
where: short stacking energy: -162.262
Base-Backbone interact. energy: -0.003
local terms energy: -155.247936
where:
bonds (distance) C4'-P energy: -23.746
bonds (distance) P-C4' energy: -26.445
flat angles C4'-P-C4' energy: -31.415
flat angles P-C4'-P energy: -23.557
tors. eta vs tors. theta energy: -50.085
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -581.274718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.274718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.530208 (E_RNA)
where:
Base-Base interactions energy: -429.035
where: short stacking energy: -157.978
Base-Backbone interact. energy: -0.000
local terms energy: -152.494683
where:
bonds (distance) C4'-P energy: -24.641
bonds (distance) P-C4' energy: -32.678
flat angles C4'-P-C4' energy: -23.949
flat angles P-C4'-P energy: -19.533
tors. eta vs tors. theta energy: -51.693
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -587.755831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.755831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.170620 (E_RNA)
where:
Base-Base interactions energy: -426.661
where: short stacking energy: -163.314
Base-Backbone interact. energy: -0.002
local terms energy: -161.507369
where:
bonds (distance) C4'-P energy: -23.903
bonds (distance) P-C4' energy: -24.799
flat angles C4'-P-C4' energy: -34.960
flat angles P-C4'-P energy: -28.237
tors. eta vs tors. theta energy: -49.609
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: 5
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -571.383187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.383187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.669561 (E_RNA)
where:
Base-Base interactions energy: -426.173
where: short stacking energy: -161.603
Base-Backbone interact. energy: 2.862
local terms energy: -148.358525
where:
bonds (distance) C4'-P energy: -21.916
bonds (distance) P-C4' energy: -26.637
flat angles C4'-P-C4' energy: -31.547
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -49.992
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -559.072137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.072137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.635077 (E_RNA)
where:
Base-Base interactions energy: -414.342
where: short stacking energy: -152.729
Base-Backbone interact. energy: -0.001
local terms energy: -145.491885
where:
bonds (distance) C4'-P energy: -22.179
bonds (distance) P-C4' energy: -18.336
flat angles C4'-P-C4' energy: -31.588
flat angles P-C4'-P energy: -23.588
tors. eta vs tors. theta energy: -49.801
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -504.832680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.832680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.384106 (E_RNA)
where:
Base-Base interactions energy: -371.852
where: short stacking energy: -138.257
Base-Backbone interact. energy: 2.004
local terms energy: -136.536708
where:
bonds (distance) C4'-P energy: -23.921
bonds (distance) P-C4' energy: -26.882
flat angles C4'-P-C4' energy: -27.027
flat angles P-C4'-P energy: -17.586
tors. eta vs tors. theta energy: -41.121
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: 7
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -503.049305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.049305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.003263 (E_RNA)
where:
Base-Base interactions energy: -377.884
where: short stacking energy: -140.066
Base-Backbone interact. energy: 0.084
local terms energy: -128.202849
where:
bonds (distance) C4'-P energy: -14.142
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -26.395
flat angles P-C4'-P energy: -16.218
tors. eta vs tors. theta energy: -41.125
Dist. restrs. and SS energy: 2.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -611.337927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.337927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.441031 (E_RNA)
where:
Base-Base interactions energy: -444.457
where: short stacking energy: -171.811
Base-Backbone interact. energy: -0.001
local terms energy: -166.983482
where:
bonds (distance) C4'-P energy: -28.862
bonds (distance) P-C4' energy: -28.483
flat angles C4'-P-C4' energy: -34.628
flat angles P-C4'-P energy: -24.233
tors. eta vs tors. theta energy: -50.777
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -602.448826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.448826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.709320 (E_RNA)
where:
Base-Base interactions energy: -442.252
where: short stacking energy: -169.540
Base-Backbone interact. energy: -0.003
local terms energy: -160.453901
where:
bonds (distance) C4'-P energy: -27.801
bonds (distance) P-C4' energy: -28.266
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -23.109
tors. eta vs tors. theta energy: -49.710
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -596.673630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.673630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.858490 (E_RNA)
where:
Base-Base interactions energy: -433.049
where: short stacking energy: -163.478
Base-Backbone interact. energy: -0.001
local terms energy: -163.808931
where:
bonds (distance) C4'-P energy: -24.001
bonds (distance) P-C4' energy: -30.205
flat angles C4'-P-C4' energy: -33.416
flat angles P-C4'-P energy: -26.204
tors. eta vs tors. theta energy: -49.983
Dist. restrs. and SS energy: 0.185 (S_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: 448
Temperature: 1.050000
Total energy: -581.858937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.858937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.095728 (E_RNA)
where:
Base-Base interactions energy: -427.616
where: short stacking energy: -160.429
Base-Backbone interact. energy: -0.292
local terms energy: -154.188317
where:
bonds (distance) C4'-P energy: -24.040
bonds (distance) P-C4' energy: -23.328
flat angles C4'-P-C4' energy: -32.467
flat angles P-C4'-P energy: -25.173
tors. eta vs tors. theta energy: -49.181
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: 1
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -585.285128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.285128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.459238 (E_RNA)
where:
Base-Base interactions energy: -422.907
where: short stacking energy: -160.908
Base-Backbone interact. energy: -0.165
local terms energy: -162.387816
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -31.912
flat angles C4'-P-C4' energy: -35.907
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -49.327
Dist. restrs. and SS energy: 0.174 (S_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: 448
Temperature: 1.150000
Total energy: -581.524502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.524502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.781375 (E_RNA)
where:
Base-Base interactions energy: -428.088
where: short stacking energy: -162.059
Base-Backbone interact. energy: -0.007
local terms energy: -153.685928
where:
bonds (distance) C4'-P energy: -27.725
bonds (distance) P-C4' energy: -28.681
flat angles C4'-P-C4' energy: -31.040
flat angles P-C4'-P energy: -16.670
tors. eta vs tors. theta energy: -49.570
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -585.614645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.614645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.717414 (E_RNA)
where:
Base-Base interactions energy: -437.198
where: short stacking energy: -161.464
Base-Backbone interact. energy: -0.002
local terms energy: -148.517480
where:
bonds (distance) C4'-P energy: -21.804
bonds (distance) P-C4' energy: -22.437
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -24.943
tors. eta vs tors. theta energy: -48.348
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -563.425066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.425066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.685107 (E_RNA)
where:
Base-Base interactions energy: -414.920
where: short stacking energy: -154.170
Base-Backbone interact. energy: 0.104
local terms energy: -148.868794
where:
bonds (distance) C4'-P energy: -21.166
bonds (distance) P-C4' energy: -28.295
flat angles C4'-P-C4' energy: -29.528
flat angles P-C4'-P energy: -23.347
tors. eta vs tors. theta energy: -46.533
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -505.386041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.386041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.302782 (E_RNA)
where:
Base-Base interactions energy: -384.989
where: short stacking energy: -143.090
Base-Backbone interact. energy: -0.071
local terms energy: -121.243534
where:
bonds (distance) C4'-P energy: -20.357
bonds (distance) P-C4' energy: -16.054
flat angles C4'-P-C4' energy: -25.279
flat angles P-C4'-P energy: -20.027
tors. eta vs tors. theta energy: -39.528
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: 10, replica: 4
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -487.097046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.097046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.644534 (E_RNA)
where:
Base-Base interactions energy: -371.820
where: short stacking energy: -128.009
Base-Backbone interact. energy: 1.799
local terms energy: -117.623387
where:
bonds (distance) C4'-P energy: -18.286
bonds (distance) P-C4' energy: -19.163
flat angles C4'-P-C4' energy: -23.407
flat angles P-C4'-P energy: -19.014
tors. eta vs tors. theta energy: -37.753
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: 1, replica: 6
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -612.397158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.397158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.529354 (E_RNA)
where:
Base-Base interactions energy: -450.318
where: short stacking energy: -173.283
Base-Backbone interact. energy: -0.000
local terms energy: -162.210541
where:
bonds (distance) C4'-P energy: -28.692
bonds (distance) P-C4' energy: -27.341
flat angles C4'-P-C4' energy: -33.116
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -50.980
Dist. restrs. and SS energy: 0.132 (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: 10
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -603.921323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.921323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.023953 (E_RNA)
where:
Base-Base interactions energy: -439.989
where: short stacking energy: -167.370
Base-Backbone interact. energy: -0.165
local terms energy: -163.869741
where:
bonds (distance) C4'-P energy: -32.168
bonds (distance) P-C4' energy: -26.690
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -23.098
tors. eta vs tors. theta energy: -51.076
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -597.917346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.917346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.098172 (E_RNA)
where:
Base-Base interactions energy: -439.299
where: short stacking energy: -167.984
Base-Backbone interact. energy: -0.589
local terms energy: -158.210860
where:
bonds (distance) C4'-P energy: -32.287
bonds (distance) P-C4' energy: -27.490
flat angles C4'-P-C4' energy: -27.926
flat angles P-C4'-P energy: -21.947
tors. eta vs tors. theta energy: -48.561
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -593.205858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.205858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.480042 (E_RNA)
where:
Base-Base interactions energy: -434.079
where: short stacking energy: -164.151
Base-Backbone interact. energy: -0.001
local terms energy: -160.044213
where:
bonds (distance) C4'-P energy: -24.933
bonds (distance) P-C4' energy: -27.771
flat angles C4'-P-C4' energy: -29.290
flat angles P-C4'-P energy: -26.545
tors. eta vs tors. theta energy: -51.506
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -590.623937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.623937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.870067 (E_RNA)
where:
Base-Base interactions energy: -426.247
where: short stacking energy: -161.325
Base-Backbone interact. energy: -0.000
local terms energy: -164.622448
where:
bonds (distance) C4'-P energy: -28.272
bonds (distance) P-C4' energy: -27.857
flat angles C4'-P-C4' energy: -32.543
flat angles P-C4'-P energy: -24.733
tors. eta vs tors. theta energy: -51.217
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -575.435707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.435707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.875823 (E_RNA)
where:
Base-Base interactions energy: -420.619
where: short stacking energy: -164.559
Base-Backbone interact. energy: 1.009
local terms energy: -156.265520
where:
bonds (distance) C4'-P energy: -26.910
bonds (distance) P-C4' energy: -27.669
flat angles C4'-P-C4' energy: -32.647
flat angles P-C4'-P energy: -21.361
tors. eta vs tors. theta energy: -47.679
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -575.426496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.426496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.978778 (E_RNA)
where:
Base-Base interactions energy: -423.358
where: short stacking energy: -157.105
Base-Backbone interact. energy: -0.477
local terms energy: -152.143431
where:
bonds (distance) C4'-P energy: -19.764
bonds (distance) P-C4' energy: -32.808
flat angles C4'-P-C4' energy: -31.392
flat angles P-C4'-P energy: -18.646
tors. eta vs tors. theta energy: -49.533
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -547.930570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.930570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.386113 (E_RNA)
where:
Base-Base interactions energy: -399.492
where: short stacking energy: -152.156
Base-Backbone interact. energy: -0.584
local terms energy: -148.309968
where:
bonds (distance) C4'-P energy: -25.406
bonds (distance) P-C4' energy: -26.432
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -19.354
tors. eta vs tors. theta energy: -46.646
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -522.176316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.176316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.663507 (E_RNA)
where:
Base-Base interactions energy: -392.643
where: short stacking energy: -140.513
Base-Backbone interact. energy: 2.901
local terms energy: -132.921193
where:
bonds (distance) C4'-P energy: -25.736
bonds (distance) P-C4' energy: -23.176
flat angles C4'-P-C4' energy: -28.061
flat angles P-C4'-P energy: -20.646
tors. eta vs tors. theta energy: -35.303
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: 10, replica: 4
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -481.781772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.781772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.267939 (E_RNA)
where:
Base-Base interactions energy: -360.909
where: short stacking energy: -128.982
Base-Backbone interact. energy: 0.990
local terms energy: -123.348931
where:
bonds (distance) C4'-P energy: -21.424
bonds (distance) P-C4' energy: -20.651
flat angles C4'-P-C4' energy: -22.152
flat angles P-C4'-P energy: -23.336
tors. eta vs tors. theta energy: -35.786
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -610.864444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.864444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.149629 (E_RNA)
where:
Base-Base interactions energy: -447.519
where: short stacking energy: -174.600
Base-Backbone interact. energy: -0.239
local terms energy: -163.470633
where:
bonds (distance) C4'-P energy: -33.433
bonds (distance) P-C4' energy: -23.941
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -23.613
tors. eta vs tors. theta energy: -51.179
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -604.111951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.111951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.279326 (E_RNA)
where:
Base-Base interactions energy: -444.361
where: short stacking energy: -168.350
Base-Backbone interact. energy: -0.001
local terms energy: -159.916842
where:
bonds (distance) C4'-P energy: -20.770
bonds (distance) P-C4' energy: -29.330
flat angles C4'-P-C4' energy: -33.630
flat angles P-C4'-P energy: -24.450
tors. eta vs tors. theta energy: -51.737
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -589.876202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.876202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.137002 (E_RNA)
where:
Base-Base interactions energy: -428.723
where: short stacking energy: -160.498
Base-Backbone interact. energy: -0.157
local terms energy: -161.256767
where:
bonds (distance) C4'-P energy: -26.557
bonds (distance) P-C4' energy: -30.325
flat angles C4'-P-C4' energy: -30.762
flat angles P-C4'-P energy: -25.675
tors. eta vs tors. theta energy: -47.939
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -595.188692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.188692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.710487 (E_RNA)
where:
Base-Base interactions energy: -434.745
where: short stacking energy: -164.375
Base-Backbone interact. energy: -0.004
local terms energy: -160.961091
where:
bonds (distance) C4'-P energy: -31.841
bonds (distance) P-C4' energy: -29.535
flat angles C4'-P-C4' energy: -30.131
flat angles P-C4'-P energy: -20.076
tors. eta vs tors. theta energy: -49.379
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -590.471499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.471499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.823931 (E_RNA)
where:
Base-Base interactions energy: -431.590
where: short stacking energy: -165.847
Base-Backbone interact. energy: -0.015
local terms energy: -159.218997
where:
bonds (distance) C4'-P energy: -26.476
bonds (distance) P-C4' energy: -27.483
flat angles C4'-P-C4' energy: -33.726
flat angles P-C4'-P energy: -21.257
tors. eta vs tors. theta energy: -50.276
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -581.899247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.899247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.102465 (E_RNA)
where:
Base-Base interactions energy: -428.823
where: short stacking energy: -163.562
Base-Backbone interact. energy: -0.123
local terms energy: -153.156617
where:
bonds (distance) C4'-P energy: -23.089
bonds (distance) P-C4' energy: -27.724
flat angles C4'-P-C4' energy: -30.261
flat angles P-C4'-P energy: -23.309
tors. eta vs tors. theta energy: -48.775
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -557.509186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.509186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.997945 (E_RNA)
where:
Base-Base interactions energy: -413.872
where: short stacking energy: -163.317
Base-Backbone interact. energy: -0.000
local terms energy: -144.125062
where:
bonds (distance) C4'-P energy: -21.940
bonds (distance) P-C4' energy: -22.509
flat angles C4'-P-C4' energy: -27.544
flat angles P-C4'-P energy: -23.315
tors. eta vs tors. theta energy: -48.817
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: 8, replica: 3
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -567.245550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.245550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.559773 (E_RNA)
where:
Base-Base interactions energy: -425.709
where: short stacking energy: -163.816
Base-Backbone interact. energy: -0.045
local terms energy: -141.805855
where:
bonds (distance) C4'-P energy: -22.990
bonds (distance) P-C4' energy: -26.167
flat angles C4'-P-C4' energy: -26.751
flat angles P-C4'-P energy: -18.120
tors. eta vs tors. theta energy: -47.778
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -485.816320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.816320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.325273 (E_RNA)
where:
Base-Base interactions energy: -372.606
where: short stacking energy: -138.919
Base-Backbone interact. energy: -1.053
local terms energy: -112.666320
where:
bonds (distance) C4'-P energy: -17.428
bonds (distance) P-C4' energy: -21.559
flat angles C4'-P-C4' energy: -24.684
flat angles P-C4'-P energy: -12.665
tors. eta vs tors. theta energy: -36.330
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -499.637116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.637116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.454931 (E_RNA)
where:
Base-Base interactions energy: -366.467
where: short stacking energy: -128.194
Base-Backbone interact. energy: 5.333
local terms energy: -139.321512
where:
bonds (distance) C4'-P energy: -27.586
bonds (distance) P-C4' energy: -28.394
flat angles C4'-P-C4' energy: -26.707
flat angles P-C4'-P energy: -20.982
tors. eta vs tors. theta energy: -35.653
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: 1, replica: 10
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -615.001263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.001263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.386067 (E_RNA)
where:
Base-Base interactions energy: -450.061
where: short stacking energy: -174.424
Base-Backbone interact. energy: -0.048
local terms energy: -165.277095
where:
bonds (distance) C4'-P energy: -29.609
bonds (distance) P-C4' energy: -28.668
flat angles C4'-P-C4' energy: -30.369
flat angles P-C4'-P energy: -25.827
tors. eta vs tors. theta energy: -50.804
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: 6
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -607.539077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.539077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.736412 (E_RNA)
where:
Base-Base interactions energy: -445.513
where: short stacking energy: -171.991
Base-Backbone interact. energy: -0.239
local terms energy: -161.985076
where:
bonds (distance) C4'-P energy: -25.696
bonds (distance) P-C4' energy: -25.791
flat angles C4'-P-C4' energy: -35.188
flat angles P-C4'-P energy: -23.718
tors. eta vs tors. theta energy: -51.593
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -594.879358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.879358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.110978 (E_RNA)
where:
Base-Base interactions energy: -436.813
where: short stacking energy: -164.066
Base-Backbone interact. energy: -0.004
local terms energy: -158.294623
where:
bonds (distance) C4'-P energy: -28.046
bonds (distance) P-C4' energy: -28.690
flat angles C4'-P-C4' energy: -32.199
flat angles P-C4'-P energy: -22.589
tors. eta vs tors. theta energy: -46.771
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -593.132172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.132172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.664177 (E_RNA)
where:
Base-Base interactions energy: -431.624
where: short stacking energy: -167.209
Base-Backbone interact. energy: -0.762
local terms energy: -161.278927
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -30.528
flat angles C4'-P-C4' energy: -32.988
flat angles P-C4'-P energy: -17.350
tors. eta vs tors. theta energy: -50.030
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: 9
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -588.050777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.050777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.559253 (E_RNA)
where:
Base-Base interactions energy: -422.173
where: short stacking energy: -165.418
Base-Backbone interact. energy: -0.006
local terms energy: -166.380124
where:
bonds (distance) C4'-P energy: -31.323
bonds (distance) P-C4' energy: -30.099
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -21.131
tors. eta vs tors. theta energy: -52.464
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -577.086749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.086749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.430311 (E_RNA)
where:
Base-Base interactions energy: -434.312
where: short stacking energy: -171.989
Base-Backbone interact. energy: -0.043
local terms energy: -143.074692
where:
bonds (distance) C4'-P energy: -18.207
bonds (distance) P-C4' energy: -25.754
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -20.704
tors. eta vs tors. theta energy: -48.283
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: 7, replica: 5
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -573.899465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.899465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.184207 (E_RNA)
where:
Base-Base interactions energy: -425.658
where: short stacking energy: -162.692
Base-Backbone interact. energy: -0.001
local terms energy: -148.524874
where:
bonds (distance) C4'-P energy: -26.787
bonds (distance) P-C4' energy: -20.369
flat angles C4'-P-C4' energy: -32.696
flat angles P-C4'-P energy: -23.847
tors. eta vs tors. theta energy: -44.825
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -570.948738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.948738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.147080 (E_RNA)
where:
Base-Base interactions energy: -420.656
where: short stacking energy: -160.567
Base-Backbone interact. energy: -0.001
local terms energy: -150.489650
where:
bonds (distance) C4'-P energy: -29.373
bonds (distance) P-C4' energy: -21.090
flat angles C4'-P-C4' energy: -28.733
flat angles P-C4'-P energy: -22.637
tors. eta vs tors. theta energy: -48.656
Dist. restrs. and SS energy: 0.198 (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: 4
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -488.130523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.130523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.005350 (E_RNA)
where:
Base-Base interactions energy: -360.618
where: short stacking energy: -133.985
Base-Backbone interact. energy: -0.695
local terms energy: -128.691443
where:
bonds (distance) C4'-P energy: -21.201
bonds (distance) P-C4' energy: -28.859
flat angles C4'-P-C4' energy: -22.050
flat angles P-C4'-P energy: -19.229
tors. eta vs tors. theta energy: -37.351
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: 10, replica: 7
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -498.156120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.156120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.549752 (E_RNA)
where:
Base-Base interactions energy: -363.559
where: short stacking energy: -134.488
Base-Backbone interact. energy: 1.437
local terms energy: -136.427851
where:
bonds (distance) C4'-P energy: -28.507
bonds (distance) P-C4' energy: -24.544
flat angles C4'-P-C4' energy: -28.542
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -33.936
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -610.067235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.067235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.497097 (E_RNA)
where:
Base-Base interactions energy: -451.065
where: short stacking energy: -175.694
Base-Backbone interact. energy: -0.002
local terms energy: -159.430219
where:
bonds (distance) C4'-P energy: -22.935
bonds (distance) P-C4' energy: -30.305
flat angles C4'-P-C4' energy: -36.088
flat angles P-C4'-P energy: -21.837
tors. eta vs tors. theta energy: -48.266
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -615.011938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.011938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.078573 (E_RNA)
where:
Base-Base interactions energy: -456.695
where: short stacking energy: -173.430
Base-Backbone interact. energy: -0.002
local terms energy: -158.381740
where:
bonds (distance) C4'-P energy: -25.371
bonds (distance) P-C4' energy: -26.710
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -25.737
tors. eta vs tors. theta energy: -48.894
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -599.546089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.546089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.686129 (E_RNA)
where:
Base-Base interactions energy: -438.681
where: short stacking energy: -168.223
Base-Backbone interact. energy: -0.518
local terms energy: -161.191564
where:
bonds (distance) C4'-P energy: -29.084
bonds (distance) P-C4' energy: -28.143
flat angles C4'-P-C4' energy: -30.258
flat angles P-C4'-P energy: -24.963
tors. eta vs tors. theta energy: -48.744
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -590.596581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.596581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.158476 (E_RNA)
where:
Base-Base interactions energy: -434.320
where: short stacking energy: -163.861
Base-Backbone interact. energy: -0.091
local terms energy: -156.885755
where:
bonds (distance) C4'-P energy: -27.385
bonds (distance) P-C4' energy: -26.625
flat angles C4'-P-C4' energy: -27.670
flat angles P-C4'-P energy: -26.455
tors. eta vs tors. theta energy: -48.750
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -593.195824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.195824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.504285 (E_RNA)
where:
Base-Base interactions energy: -430.714
where: short stacking energy: -160.516
Base-Backbone interact. energy: -0.002
local terms energy: -162.787729
where:
bonds (distance) C4'-P energy: -27.507
bonds (distance) P-C4' energy: -29.300
flat angles C4'-P-C4' energy: -32.671
flat angles P-C4'-P energy: -23.357
tors. eta vs tors. theta energy: -49.953
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: 6, replica: 2
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -595.967096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.967096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.313524 (E_RNA)
where:
Base-Base interactions energy: -434.298
where: short stacking energy: -164.501
Base-Backbone interact. energy: -0.001
local terms energy: -162.014616
where:
bonds (distance) C4'-P energy: -25.088
bonds (distance) P-C4' energy: -28.567
flat angles C4'-P-C4' energy: -33.274
flat angles P-C4'-P energy: -26.102
tors. eta vs tors. theta energy: -48.983
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -575.508185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.508185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.999576 (E_RNA)
where:
Base-Base interactions energy: -430.294
where: short stacking energy: -164.302
Base-Backbone interact. energy: -0.001
local terms energy: -145.704279
where:
bonds (distance) C4'-P energy: -26.275
bonds (distance) P-C4' energy: -19.810
flat angles C4'-P-C4' energy: -30.484
flat angles P-C4'-P energy: -21.141
tors. eta vs tors. theta energy: -47.995
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: 8, replica: 5
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -572.477752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.477752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.644788 (E_RNA)
where:
Base-Base interactions energy: -430.242
where: short stacking energy: -160.762
Base-Backbone interact. energy: -0.000
local terms energy: -142.402429
where:
bonds (distance) C4'-P energy: -20.992
bonds (distance) P-C4' energy: -16.904
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -48.075
Dist. restrs. and SS energy: 0.167 (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: 7
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -522.508601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.508601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.221955 (E_RNA)
where:
Base-Base interactions energy: -384.273
where: short stacking energy: -146.789
Base-Backbone interact. energy: 0.854
local terms energy: -140.802695
where:
bonds (distance) C4'-P energy: -27.162
bonds (distance) P-C4' energy: -21.932
flat angles C4'-P-C4' energy: -31.641
flat angles P-C4'-P energy: -22.736
tors. eta vs tors. theta energy: -37.331
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -485.934574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.934574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.386553 (E_RNA)
where:
Base-Base interactions energy: -363.576
where: short stacking energy: -138.545
Base-Backbone interact. energy: 3.208
local terms energy: -127.018101
where:
bonds (distance) C4'-P energy: -20.616
bonds (distance) P-C4' energy: -27.019
flat angles C4'-P-C4' energy: -24.148
flat angles P-C4'-P energy: -16.090
tors. eta vs tors. theta energy: -39.145
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: 1, replica: 10
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -611.869482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.869482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.154653 (E_RNA)
where:
Base-Base interactions energy: -440.510
where: short stacking energy: -169.254
Base-Backbone interact. energy: -0.017
local terms energy: -171.627840
where:
bonds (distance) C4'-P energy: -27.260
bonds (distance) P-C4' energy: -28.009
flat angles C4'-P-C4' energy: -36.655
flat angles P-C4'-P energy: -28.410
tors. eta vs tors. theta energy: -51.294
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -595.644017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.644017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.758448 (E_RNA)
where:
Base-Base interactions energy: -438.323
where: short stacking energy: -165.346
Base-Backbone interact. energy: -0.001
local terms energy: -157.585916
where:
bonds (distance) C4'-P energy: -27.235
bonds (distance) P-C4' energy: -30.505
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -21.997
tors. eta vs tors. theta energy: -47.737
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -607.839725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.839725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.008027 (E_RNA)
where:
Base-Base interactions energy: -448.258
where: short stacking energy: -173.599
Base-Backbone interact. energy: -0.001
local terms energy: -159.749902
where:
bonds (distance) C4'-P energy: -26.168
bonds (distance) P-C4' energy: -28.195
flat angles C4'-P-C4' energy: -30.605
flat angles P-C4'-P energy: -25.061
tors. eta vs tors. theta energy: -49.722
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -583.778997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.778997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.977630 (E_RNA)
where:
Base-Base interactions energy: -430.194
where: short stacking energy: -163.001
Base-Backbone interact. energy: -0.001
local terms energy: -153.781967
where:
bonds (distance) C4'-P energy: -31.252
bonds (distance) P-C4' energy: -21.191
flat angles C4'-P-C4' energy: -28.500
flat angles P-C4'-P energy: -24.674
tors. eta vs tors. theta energy: -48.166
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -582.729131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.729131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.996679 (E_RNA)
where:
Base-Base interactions energy: -437.833
where: short stacking energy: -164.988
Base-Backbone interact. energy: -0.001
local terms energy: -145.162753
where:
bonds (distance) C4'-P energy: -18.549
bonds (distance) P-C4' energy: -31.547
flat angles C4'-P-C4' energy: -24.990
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -49.108
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: 6, replica: 2
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -583.746648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.746648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.057762 (E_RNA)
where:
Base-Base interactions energy: -443.230
where: short stacking energy: -167.358
Base-Backbone interact. energy: -0.289
local terms energy: -140.538262
where:
bonds (distance) C4'-P energy: -14.939
bonds (distance) P-C4' energy: -22.845
flat angles C4'-P-C4' energy: -29.474
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -49.807
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -563.281072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.281072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.725478 (E_RNA)
where:
Base-Base interactions energy: -419.599
where: short stacking energy: -154.494
Base-Backbone interact. energy: -0.002
local terms energy: -144.123904
where:
bonds (distance) C4'-P energy: -26.867
bonds (distance) P-C4' energy: -23.143
flat angles C4'-P-C4' energy: -24.960
flat angles P-C4'-P energy: -23.388
tors. eta vs tors. theta energy: -45.766
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -569.909377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.909377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.276778 (E_RNA)
where:
Base-Base interactions energy: -428.672
where: short stacking energy: -159.371
Base-Backbone interact. energy: -0.001
local terms energy: -141.603978
where:
bonds (distance) C4'-P energy: -13.232
bonds (distance) P-C4' energy: -24.790
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -21.684
tors. eta vs tors. theta energy: -50.912
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: 9, replica: 7
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -511.405993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.405993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.753310 (E_RNA)
where:
Base-Base interactions energy: -377.166
where: short stacking energy: -134.973
Base-Backbone interact. energy: -0.479
local terms energy: -134.108372
where:
bonds (distance) C4'-P energy: -20.882
bonds (distance) P-C4' energy: -25.086
flat angles C4'-P-C4' energy: -32.660
flat angles P-C4'-P energy: -18.258
tors. eta vs tors. theta energy: -37.222
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -484.216402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.216402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.104412 (E_RNA)
where:
Base-Base interactions energy: -377.286
where: short stacking energy: -130.711
Base-Backbone interact. energy: -0.171
local terms energy: -113.647446
where:
bonds (distance) C4'-P energy: -15.733
bonds (distance) P-C4' energy: -18.258
flat angles C4'-P-C4' energy: -27.670
flat angles P-C4'-P energy: -18.519
tors. eta vs tors. theta energy: -33.468
Dist. restrs. and SS energy: 6.888 (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: 10
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -614.773866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.773866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.003740 (E_RNA)
where:
Base-Base interactions energy: -447.184
where: short stacking energy: -167.222
Base-Backbone interact. energy: -0.008
local terms energy: -167.810911
where:
bonds (distance) C4'-P energy: -28.733
bonds (distance) P-C4' energy: -30.251
flat angles C4'-P-C4' energy: -34.412
flat angles P-C4'-P energy: -24.515
tors. eta vs tors. theta energy: -49.900
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -605.792076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.792076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.000575 (E_RNA)
where:
Base-Base interactions energy: -441.339
where: short stacking energy: -166.738
Base-Backbone interact. energy: -0.001
local terms energy: -164.661401
where:
bonds (distance) C4'-P energy: -27.704
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -25.608
tors. eta vs tors. theta energy: -50.958
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -609.936685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.936685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.152274 (E_RNA)
where:
Base-Base interactions energy: -446.863
where: short stacking energy: -173.643
Base-Backbone interact. energy: -0.003
local terms energy: -163.286472
where:
bonds (distance) C4'-P energy: -29.253
bonds (distance) P-C4' energy: -27.037
flat angles C4'-P-C4' energy: -33.350
flat angles P-C4'-P energy: -21.086
tors. eta vs tors. theta energy: -52.560
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -584.095384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.095384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.494931 (E_RNA)
where:
Base-Base interactions energy: -422.381
where: short stacking energy: -156.977
Base-Backbone interact. energy: -0.042
local terms energy: -162.337663
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -26.797
flat angles C4'-P-C4' energy: -34.212
flat angles P-C4'-P energy: -26.116
tors. eta vs tors. theta energy: -48.179
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -590.608470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.608470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.822533 (E_RNA)
where:
Base-Base interactions energy: -434.422
where: short stacking energy: -164.946
Base-Backbone interact. energy: -0.001
local terms energy: -156.400135
where:
bonds (distance) C4'-P energy: -19.345
bonds (distance) P-C4' energy: -29.848
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -24.249
tors. eta vs tors. theta energy: -50.256
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -567.194617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.194617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.777399 (E_RNA)
where:
Base-Base interactions energy: -428.715
where: short stacking energy: -163.812
Base-Backbone interact. energy: -0.324
local terms energy: -138.738303
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -19.193
flat angles C4'-P-C4' energy: -26.243
flat angles P-C4'-P energy: -18.532
tors. eta vs tors. theta energy: -46.519
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: 7, replica: 5
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -568.364144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.364144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.992465 (E_RNA)
where:
Base-Base interactions energy: -421.487
where: short stacking energy: -162.367
Base-Backbone interact. energy: -0.002
local terms energy: -148.898858
where:
bonds (distance) C4'-P energy: -18.025
bonds (distance) P-C4' energy: -30.405
flat angles C4'-P-C4' energy: -29.487
flat angles P-C4'-P energy: -20.416
tors. eta vs tors. theta energy: -50.566
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -557.824075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.824075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.120202 (E_RNA)
where:
Base-Base interactions energy: -410.102
where: short stacking energy: -158.285
Base-Backbone interact. energy: -0.004
local terms energy: -148.014976
where:
bonds (distance) C4'-P energy: -24.277
bonds (distance) P-C4' energy: -27.122
flat angles C4'-P-C4' energy: -29.681
flat angles P-C4'-P energy: -18.158
tors. eta vs tors. theta energy: -48.778
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: 9, replica: 4
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -490.136879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.136879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.653693 (E_RNA)
where:
Base-Base interactions energy: -362.328
where: short stacking energy: -127.936
Base-Backbone interact. energy: 0.660
local terms energy: -131.986014
where:
bonds (distance) C4'-P energy: -30.358
bonds (distance) P-C4' energy: -20.235
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -14.132
tors. eta vs tors. theta energy: -38.828
Dist. restrs. and SS energy: 3.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -512.603983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.603983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.307585 (E_RNA)
where:
Base-Base interactions energy: -381.808
where: short stacking energy: -140.124
Base-Backbone interact. energy: -0.561
local terms energy: -130.938406
where:
bonds (distance) C4'-P energy: -15.966
bonds (distance) P-C4' energy: -22.846
flat angles C4'-P-C4' energy: -28.292
flat angles P-C4'-P energy: -22.375
tors. eta vs tors. theta energy: -41.459
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: 10
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -615.291876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.291876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.603366 (E_RNA)
where:
Base-Base interactions energy: -449.600
where: short stacking energy: -171.990
Base-Backbone interact. energy: -0.123
local terms energy: -165.880645
where:
bonds (distance) C4'-P energy: -30.132
bonds (distance) P-C4' energy: -34.046
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -21.312
tors. eta vs tors. theta energy: -49.184
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -603.634071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.634071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.815150 (E_RNA)
where:
Base-Base interactions energy: -445.491
where: short stacking energy: -169.141
Base-Backbone interact. energy: -0.003
local terms energy: -158.320995
where:
bonds (distance) C4'-P energy: -29.958
bonds (distance) P-C4' energy: -24.153
flat angles C4'-P-C4' energy: -30.232
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -50.469
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -597.548525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.548525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.813240 (E_RNA)
where:
Base-Base interactions energy: -437.278
where: short stacking energy: -163.841
Base-Backbone interact. energy: -0.001
local terms energy: -160.567386
where:
bonds (distance) C4'-P energy: -25.002
bonds (distance) P-C4' energy: -26.201
flat angles C4'-P-C4' energy: -32.322
flat angles P-C4'-P energy: -25.792
tors. eta vs tors. theta energy: -51.250
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -605.140115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.140115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.207736 (E_RNA)
where:
Base-Base interactions energy: -437.065
where: short stacking energy: -161.792
Base-Backbone interact. energy: -0.001
local terms energy: -168.141774
where:
bonds (distance) C4'-P energy: -25.641
bonds (distance) P-C4' energy: -30.863
flat angles C4'-P-C4' energy: -33.261
flat angles P-C4'-P energy: -26.123
tors. eta vs tors. theta energy: -52.254
Dist. restrs. and SS energy: 0.068 (S_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: 455
Temperature: 1.100000
Total energy: -580.746748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.746748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.419624 (E_RNA)
where:
Base-Base interactions energy: -427.001
where: short stacking energy: -162.313
Base-Backbone interact. energy: -0.003
local terms energy: -154.415348
where:
bonds (distance) C4'-P energy: -20.498
bonds (distance) P-C4' energy: -27.264
flat angles C4'-P-C4' energy: -33.183
flat angles P-C4'-P energy: -25.464
tors. eta vs tors. theta energy: -48.006
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -576.400084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.400084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.655351 (E_RNA)
where:
Base-Base interactions energy: -426.596
where: short stacking energy: -158.322
Base-Backbone interact. energy: -0.241
local terms energy: -150.520837
where:
bonds (distance) C4'-P energy: -25.822
bonds (distance) P-C4' energy: -26.544
flat angles C4'-P-C4' energy: -31.495
flat angles P-C4'-P energy: -18.472
tors. eta vs tors. theta energy: -48.188
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -564.690920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.690920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.929911 (E_RNA)
where:
Base-Base interactions energy: -429.853
where: short stacking energy: -157.431
Base-Backbone interact. energy: -0.019
local terms energy: -135.058143
where:
bonds (distance) C4'-P energy: -13.567
bonds (distance) P-C4' energy: -20.487
flat angles C4'-P-C4' energy: -31.644
flat angles P-C4'-P energy: -20.788
tors. eta vs tors. theta energy: -48.572
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -563.759175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.759175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.051656 (E_RNA)
where:
Base-Base interactions energy: -421.256
where: short stacking energy: -161.194
Base-Backbone interact. energy: -0.239
local terms energy: -142.556676
where:
bonds (distance) C4'-P energy: -26.196
bonds (distance) P-C4' energy: -19.404
flat angles C4'-P-C4' energy: -27.723
flat angles P-C4'-P energy: -22.794
tors. eta vs tors. theta energy: -46.439
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -491.513172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.513172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.737108 (E_RNA)
where:
Base-Base interactions energy: -379.179
where: short stacking energy: -140.917
Base-Backbone interact. energy: 0.051
local terms energy: -113.608843
where:
bonds (distance) C4'-P energy: -15.619
bonds (distance) P-C4' energy: -10.831
flat angles C4'-P-C4' energy: -30.014
flat angles P-C4'-P energy: -20.297
tors. eta vs tors. theta energy: -36.847
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: 10, replica: 7
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -489.581798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.581798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.982741 (E_RNA)
where:
Base-Base interactions energy: -368.474
where: short stacking energy: -142.720
Base-Backbone interact. energy: -0.175
local terms energy: -123.333345
where:
bonds (distance) C4'-P energy: -17.380
bonds (distance) P-C4' energy: -21.508
flat angles C4'-P-C4' energy: -30.851
flat angles P-C4'-P energy: -16.456
tors. eta vs tors. theta energy: -37.138
Dist. restrs. and SS energy: 2.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -624.646559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.646559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.784111 (E_RNA)
where:
Base-Base interactions energy: -453.822
where: short stacking energy: -170.314
Base-Backbone interact. energy: -0.001
local terms energy: -170.961553
where:
bonds (distance) C4'-P energy: -27.928
bonds (distance) P-C4' energy: -33.488
flat angles C4'-P-C4' energy: -33.884
flat angles P-C4'-P energy: -27.390
tors. eta vs tors. theta energy: -48.271
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -609.176251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.176251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.943297 (E_RNA)
where:
Base-Base interactions energy: -438.097
where: short stacking energy: -167.921
Base-Backbone interact. energy: -0.166
local terms energy: -171.679642
where:
bonds (distance) C4'-P energy: -32.602
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -36.212
flat angles P-C4'-P energy: -23.871
tors. eta vs tors. theta energy: -51.166
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: 2
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -610.907072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.907072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.434555 (E_RNA)
where:
Base-Base interactions energy: -440.175
where: short stacking energy: -172.290
Base-Backbone interact. energy: -0.000
local terms energy: -171.258784
where:
bonds (distance) C4'-P energy: -27.766
bonds (distance) P-C4' energy: -32.423
flat angles C4'-P-C4' energy: -32.086
flat angles P-C4'-P energy: -28.126
tors. eta vs tors. theta energy: -50.858
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: 1
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -593.438497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.438497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.487690 (E_RNA)
where:
Base-Base interactions energy: -434.398
where: short stacking energy: -163.042
Base-Backbone interact. energy: -0.003
local terms energy: -159.087235
where:
bonds (distance) C4'-P energy: -22.991
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -33.097
flat angles P-C4'-P energy: -22.886
tors. eta vs tors. theta energy: -51.608
Dist. restrs. and SS energy: 0.049 (S_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: 456
Temperature: 1.100000
Total energy: -589.967243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.967243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.499377 (E_RNA)
where:
Base-Base interactions energy: -435.271
where: short stacking energy: -170.667
Base-Backbone interact. energy: -0.043
local terms energy: -155.185464
where:
bonds (distance) C4'-P energy: -19.602
bonds (distance) P-C4' energy: -30.004
flat angles C4'-P-C4' energy: -31.360
flat angles P-C4'-P energy: -23.899
tors. eta vs tors. theta energy: -50.320
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -578.446856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.446856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.660812 (E_RNA)
where:
Base-Base interactions energy: -417.630
where: short stacking energy: -164.941
Base-Backbone interact. energy: -0.020
local terms energy: -161.010711
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -25.377
flat angles C4'-P-C4' energy: -33.276
flat angles P-C4'-P energy: -24.962
tors. eta vs tors. theta energy: -51.316
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -576.391237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.391237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.579912 (E_RNA)
where:
Base-Base interactions energy: -431.479
where: short stacking energy: -166.703
Base-Backbone interact. energy: -0.001
local terms energy: -145.100091
where:
bonds (distance) C4'-P energy: -16.643
bonds (distance) P-C4' energy: -20.490
flat angles C4'-P-C4' energy: -32.734
flat angles P-C4'-P energy: -25.259
tors. eta vs tors. theta energy: -49.974
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -558.532304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.532304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.567468 (E_RNA)
where:
Base-Base interactions energy: -416.002
where: short stacking energy: -151.877
Base-Backbone interact. energy: -0.001
local terms energy: -142.564300
where:
bonds (distance) C4'-P energy: -24.794
bonds (distance) P-C4' energy: -15.023
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -24.678
tors. eta vs tors. theta energy: -48.524
Dist. restrs. and SS energy: 0.035 (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: 7
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -533.670048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.670048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.808291 (E_RNA)
where:
Base-Base interactions energy: -399.512
where: short stacking energy: -153.384
Base-Backbone interact. energy: -0.219
local terms energy: -134.076941
where:
bonds (distance) C4'-P energy: -22.712
bonds (distance) P-C4' energy: -23.812
flat angles C4'-P-C4' energy: -29.203
flat angles P-C4'-P energy: -20.846
tors. eta vs tors. theta energy: -37.504
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -484.311627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.311627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.157152 (E_RNA)
where:
Base-Base interactions energy: -366.151
where: short stacking energy: -135.832
Base-Backbone interact. energy: -0.578
local terms energy: -119.428122
where:
bonds (distance) C4'-P energy: -19.719
bonds (distance) P-C4' energy: -23.814
flat angles C4'-P-C4' energy: -28.201
flat angles P-C4'-P energy: -11.630
tors. eta vs tors. theta energy: -36.065
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: 6
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -610.225048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.225048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.237048 (E_RNA)
where:
Base-Base interactions energy: -445.759
where: short stacking energy: -173.212
Base-Backbone interact. energy: -0.289
local terms energy: -164.188902
where:
bonds (distance) C4'-P energy: -30.309
bonds (distance) P-C4' energy: -24.152
flat angles C4'-P-C4' energy: -30.453
flat angles P-C4'-P energy: -26.618
tors. eta vs tors. theta energy: -52.658
Dist. restrs. and SS energy: 0.012 (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: 10
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -606.082083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.082083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.365824 (E_RNA)
where:
Base-Base interactions energy: -439.536
where: short stacking energy: -169.610
Base-Backbone interact. energy: -0.239
local terms energy: -166.590598
where:
bonds (distance) C4'-P energy: -27.245
bonds (distance) P-C4' energy: -31.683
flat angles C4'-P-C4' energy: -35.134
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -48.164
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -597.752125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.752125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.206997 (E_RNA)
where:
Base-Base interactions energy: -434.808
where: short stacking energy: -172.642
Base-Backbone interact. energy: -0.003
local terms energy: -163.395696
where:
bonds (distance) C4'-P energy: -27.129
bonds (distance) P-C4' energy: -28.778
flat angles C4'-P-C4' energy: -32.406
flat angles P-C4'-P energy: -27.298
tors. eta vs tors. theta energy: -47.786
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -589.050705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.050705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.334931 (E_RNA)
where:
Base-Base interactions energy: -434.441
where: short stacking energy: -164.184
Base-Backbone interact. energy: -0.000
local terms energy: -154.893661
where:
bonds (distance) C4'-P energy: -25.435
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -21.186
tors. eta vs tors. theta energy: -49.434
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -577.225618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.225618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.705784 (E_RNA)
where:
Base-Base interactions energy: -426.889
where: short stacking energy: -160.403
Base-Backbone interact. energy: -0.001
local terms energy: -150.815541
where:
bonds (distance) C4'-P energy: -26.276
bonds (distance) P-C4' energy: -26.612
flat angles C4'-P-C4' energy: -30.341
flat angles P-C4'-P energy: -19.992
tors. eta vs tors. theta energy: -47.595
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -578.105215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.105215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.462411 (E_RNA)
where:
Base-Base interactions energy: -418.899
where: short stacking energy: -163.390
Base-Backbone interact. energy: -0.003
local terms energy: -159.560847
where:
bonds (distance) C4'-P energy: -27.544
bonds (distance) P-C4' energy: -29.712
flat angles C4'-P-C4' energy: -30.048
flat angles P-C4'-P energy: -23.455
tors. eta vs tors. theta energy: -48.802
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -573.361807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.361807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.627298 (E_RNA)
where:
Base-Base interactions energy: -419.556
where: short stacking energy: -158.430
Base-Backbone interact. energy: -0.042
local terms energy: -154.028990
where:
bonds (distance) C4'-P energy: -30.499
bonds (distance) P-C4' energy: -23.458
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -19.866
tors. eta vs tors. theta energy: -48.438
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -553.519657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.519657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.867568 (E_RNA)
where:
Base-Base interactions energy: -407.931
where: short stacking energy: -155.047
Base-Backbone interact. energy: -0.001
local terms energy: -145.935136
where:
bonds (distance) C4'-P energy: -26.990
bonds (distance) P-C4' energy: -25.129
flat angles C4'-P-C4' energy: -28.228
flat angles P-C4'-P energy: -18.579
tors. eta vs tors. theta energy: -47.009
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -524.624030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.624030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.913051 (E_RNA)
where:
Base-Base interactions energy: -395.555
where: short stacking energy: -149.967
Base-Backbone interact. energy: 1.627
local terms energy: -130.984802
where:
bonds (distance) C4'-P energy: -22.691
bonds (distance) P-C4' energy: -21.103
flat angles C4'-P-C4' energy: -29.760
flat angles P-C4'-P energy: -20.191
tors. eta vs tors. theta energy: -37.239
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: 10, replica: 4
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -502.117120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.117120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.305680 (E_RNA)
where:
Base-Base interactions energy: -370.358
where: short stacking energy: -139.970
Base-Backbone interact. energy: 0.823
local terms energy: -133.770371
where:
bonds (distance) C4'-P energy: -21.802
bonds (distance) P-C4' energy: -26.659
flat angles C4'-P-C4' energy: -24.115
flat angles P-C4'-P energy: -22.653
tors. eta vs tors. theta energy: -38.541
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: 1, replica: 10
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -618.463444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.463444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.636231 (E_RNA)
where:
Base-Base interactions energy: -444.550
where: short stacking energy: -169.964
Base-Backbone interact. energy: -0.135
local terms energy: -173.950905
where:
bonds (distance) C4'-P energy: -29.808
bonds (distance) P-C4' energy: -32.366
flat angles C4'-P-C4' energy: -37.219
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -50.815
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -605.684676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.684676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.752244 (E_RNA)
where:
Base-Base interactions energy: -435.751
where: short stacking energy: -169.178
Base-Backbone interact. energy: -0.000
local terms energy: -170.001324
where:
bonds (distance) C4'-P energy: -27.511
bonds (distance) P-C4' energy: -28.712
flat angles C4'-P-C4' energy: -35.646
flat angles P-C4'-P energy: -28.591
tors. eta vs tors. theta energy: -49.541
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -602.195420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.195420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.225700 (E_RNA)
where:
Base-Base interactions energy: -444.368
where: short stacking energy: -165.550
Base-Backbone interact. energy: -0.291
local terms energy: -157.567315
where:
bonds (distance) C4'-P energy: -28.786
bonds (distance) P-C4' energy: -24.414
flat angles C4'-P-C4' energy: -32.295
flat angles P-C4'-P energy: -19.744
tors. eta vs tors. theta energy: -52.328
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -594.945787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.945787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.055618 (E_RNA)
where:
Base-Base interactions energy: -434.281
where: short stacking energy: -162.951
Base-Backbone interact. energy: -0.159
local terms energy: -160.615350
where:
bonds (distance) C4'-P energy: -23.845
bonds (distance) P-C4' energy: -32.701
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -50.457
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -587.536886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.536886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.160316 (E_RNA)
where:
Base-Base interactions energy: -432.058
where: short stacking energy: -167.880
Base-Backbone interact. energy: -0.000
local terms energy: -156.101828
where:
bonds (distance) C4'-P energy: -24.549
bonds (distance) P-C4' energy: -28.122
flat angles C4'-P-C4' energy: -29.698
flat angles P-C4'-P energy: -24.630
tors. eta vs tors. theta energy: -49.102
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -571.645066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.645066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.106156 (E_RNA)
where:
Base-Base interactions energy: -423.474
where: short stacking energy: -157.031
Base-Backbone interact. energy: -0.135
local terms energy: -148.497454
where:
bonds (distance) C4'-P energy: -23.420
bonds (distance) P-C4' energy: -29.846
flat angles C4'-P-C4' energy: -29.026
flat angles P-C4'-P energy: -16.928
tors. eta vs tors. theta energy: -49.278
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -556.720563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.720563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.050872 (E_RNA)
where:
Base-Base interactions energy: -426.134
where: short stacking energy: -164.822
Base-Backbone interact. energy: -0.001
local terms energy: -130.916331
where:
bonds (distance) C4'-P energy: -12.586
bonds (distance) P-C4' energy: -25.916
flat angles C4'-P-C4' energy: -27.549
flat angles P-C4'-P energy: -16.328
tors. eta vs tors. theta energy: -48.538
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -576.468978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.468978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.868368 (E_RNA)
where:
Base-Base interactions energy: -421.700
where: short stacking energy: -161.702
Base-Backbone interact. energy: -0.575
local terms energy: -154.593291
where:
bonds (distance) C4'-P energy: -17.863
bonds (distance) P-C4' energy: -31.770
flat angles C4'-P-C4' energy: -33.553
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -49.183
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -517.295460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.295460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.218222 (E_RNA)
where:
Base-Base interactions energy: -382.734
where: short stacking energy: -138.891
Base-Backbone interact. energy: 0.801
local terms energy: -136.284324
where:
bonds (distance) C4'-P energy: -25.582
bonds (distance) P-C4' energy: -20.208
flat angles C4'-P-C4' energy: -30.762
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -39.308
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: 10, replica: 4
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -491.171948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.171948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.104419 (E_RNA)
where:
Base-Base interactions energy: -380.603
where: short stacking energy: -141.323
Base-Backbone interact. energy: 1.884
local terms energy: -116.385321
where:
bonds (distance) C4'-P energy: -28.304
bonds (distance) P-C4' energy: -7.375
flat angles C4'-P-C4' energy: -25.461
flat angles P-C4'-P energy: -16.575
tors. eta vs tors. theta energy: -38.670
Dist. restrs. and SS energy: 3.932 (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: 10
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -613.886535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.886535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.085649 (E_RNA)
where:
Base-Base interactions energy: -451.160
where: short stacking energy: -172.396
Base-Backbone interact. energy: -0.001
local terms energy: -162.924367
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -31.205
flat angles C4'-P-C4' energy: -33.825
flat angles P-C4'-P energy: -19.859
tors. eta vs tors. theta energy: -51.843
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -607.889994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.889994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.935092 (E_RNA)
where:
Base-Base interactions energy: -448.512
where: short stacking energy: -170.875
Base-Backbone interact. energy: -0.000
local terms energy: -159.422770
where:
bonds (distance) C4'-P energy: -24.734
bonds (distance) P-C4' energy: -29.659
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -49.138
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -604.224622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.224622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.400935 (E_RNA)
where:
Base-Base interactions energy: -442.930
where: short stacking energy: -172.816
Base-Backbone interact. energy: -0.004
local terms energy: -161.466285
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -27.742
flat angles C4'-P-C4' energy: -33.185
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -50.682
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -596.895922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.895922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.070776 (E_RNA)
where:
Base-Base interactions energy: -435.229
where: short stacking energy: -168.619
Base-Backbone interact. energy: -0.124
local terms energy: -161.718314
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -29.616
flat angles C4'-P-C4' energy: -29.854
flat angles P-C4'-P energy: -25.911
tors. eta vs tors. theta energy: -50.049
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -580.226860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.226860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.452621 (E_RNA)
where:
Base-Base interactions energy: -423.160
where: short stacking energy: -159.722
Base-Backbone interact. energy: -0.052
local terms energy: -157.240714
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -26.293
flat angles C4'-P-C4' energy: -33.357
flat angles P-C4'-P energy: -24.868
tors. eta vs tors. theta energy: -47.197
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -571.720351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.720351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.196980 (E_RNA)
where:
Base-Base interactions energy: -410.985
where: short stacking energy: -150.446
Base-Backbone interact. energy: -0.000
local terms energy: -161.211563
where:
bonds (distance) C4'-P energy: -27.021
bonds (distance) P-C4' energy: -34.332
flat angles C4'-P-C4' energy: -28.295
flat angles P-C4'-P energy: -22.381
tors. eta vs tors. theta energy: -49.182
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -578.427661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.427661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.683489 (E_RNA)
where:
Base-Base interactions energy: -430.312
where: short stacking energy: -164.270
Base-Backbone interact. energy: -0.042
local terms energy: -148.329453
where:
bonds (distance) C4'-P energy: -19.832
bonds (distance) P-C4' energy: -29.788
flat angles C4'-P-C4' energy: -29.371
flat angles P-C4'-P energy: -18.879
tors. eta vs tors. theta energy: -50.459
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -560.162593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.162593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.410788 (E_RNA)
where:
Base-Base interactions energy: -416.983
where: short stacking energy: -156.361
Base-Backbone interact. energy: -0.157
local terms energy: -143.271054
where:
bonds (distance) C4'-P energy: -24.002
bonds (distance) P-C4' energy: -26.082
flat angles C4'-P-C4' energy: -29.753
flat angles P-C4'-P energy: -15.149
tors. eta vs tors. theta energy: -48.285
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -524.782923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.782923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.572632 (E_RNA)
where:
Base-Base interactions energy: -391.462
where: short stacking energy: -140.597
Base-Backbone interact. energy: -0.308
local terms energy: -133.802694
where:
bonds (distance) C4'-P energy: -20.256
bonds (distance) P-C4' energy: -25.579
flat angles C4'-P-C4' energy: -31.864
flat angles P-C4'-P energy: -18.047
tors. eta vs tors. theta energy: -38.057
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: 10, replica: 4
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -525.050470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.050470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.321470 (E_RNA)
where:
Base-Base interactions energy: -386.972
where: short stacking energy: -145.208
Base-Backbone interact. energy: -0.981
local terms energy: -137.367933
where:
bonds (distance) C4'-P energy: -23.842
bonds (distance) P-C4' energy: -22.148
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -23.942
tors. eta vs tors. theta energy: -37.346
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -613.570081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.570081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.891772 (E_RNA)
where:
Base-Base interactions energy: -445.381
where: short stacking energy: -173.370
Base-Backbone interact. energy: -0.002
local terms energy: -168.509101
where:
bonds (distance) C4'-P energy: -28.772
bonds (distance) P-C4' energy: -25.921
flat angles C4'-P-C4' energy: -35.124
flat angles P-C4'-P energy: -26.001
tors. eta vs tors. theta energy: -52.692
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -609.314148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.314148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.752222 (E_RNA)
where:
Base-Base interactions energy: -440.686
where: short stacking energy: -167.501
Base-Backbone interact. energy: -0.000
local terms energy: -170.157889
where:
bonds (distance) C4'-P energy: -36.096
bonds (distance) P-C4' energy: -22.890
flat angles C4'-P-C4' energy: -32.076
flat angles P-C4'-P energy: -28.026
tors. eta vs tors. theta energy: -51.070
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -599.693956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.693956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.814352 (E_RNA)
where:
Base-Base interactions energy: -446.805
where: short stacking energy: -169.772
Base-Backbone interact. energy: -0.813
local terms energy: -152.196142
where:
bonds (distance) C4'-P energy: -23.109
bonds (distance) P-C4' energy: -24.131
flat angles C4'-P-C4' energy: -28.761
flat angles P-C4'-P energy: -26.580
tors. eta vs tors. theta energy: -49.615
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -594.553359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.553359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.759984 (E_RNA)
where:
Base-Base interactions energy: -434.516
where: short stacking energy: -166.517
Base-Backbone interact. energy: -0.435
local terms energy: -159.808367
where:
bonds (distance) C4'-P energy: -27.954
bonds (distance) P-C4' energy: -27.382
flat angles C4'-P-C4' energy: -31.886
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -52.334
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -583.572603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.572603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.038728 (E_RNA)
where:
Base-Base interactions energy: -436.601
where: short stacking energy: -164.238
Base-Backbone interact. energy: -0.002
local terms energy: -147.435095
where:
bonds (distance) C4'-P energy: -25.146
bonds (distance) P-C4' energy: -26.181
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -18.914
tors. eta vs tors. theta energy: -48.804
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: 3
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -581.223977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.223977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.517484 (E_RNA)
where:
Base-Base interactions energy: -445.397
where: short stacking energy: -172.357
Base-Backbone interact. energy: -0.001
local terms energy: -136.120180
where:
bonds (distance) C4'-P energy: -15.857
bonds (distance) P-C4' energy: -17.662
flat angles C4'-P-C4' energy: -29.309
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -50.390
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: 7, replica: 1
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -588.598002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.598002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.115689 (E_RNA)
where:
Base-Base interactions energy: -427.851
where: short stacking energy: -164.026
Base-Backbone interact. energy: -0.001
local terms energy: -161.262931
where:
bonds (distance) C4'-P energy: -28.327
bonds (distance) P-C4' energy: -31.057
flat angles C4'-P-C4' energy: -31.942
flat angles P-C4'-P energy: -20.735
tors. eta vs tors. theta energy: -49.202
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: 8, replica: 8
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -563.171080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.171080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.320668 (E_RNA)
where:
Base-Base interactions energy: -421.326
where: short stacking energy: -158.942
Base-Backbone interact. energy: -0.001
local terms energy: -141.993545
where:
bonds (distance) C4'-P energy: -22.819
bonds (distance) P-C4' energy: -13.363
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -25.282
tors. eta vs tors. theta energy: -49.632
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -516.970371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.970371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.919325 (E_RNA)
where:
Base-Base interactions energy: -390.398
where: short stacking energy: -138.306
Base-Backbone interact. energy: -0.642
local terms energy: -126.878662
where:
bonds (distance) C4'-P energy: -24.931
bonds (distance) P-C4' energy: -20.590
flat angles C4'-P-C4' energy: -25.182
flat angles P-C4'-P energy: -14.408
tors. eta vs tors. theta energy: -41.768
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -504.678568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.678568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.223863 (E_RNA)
where:
Base-Base interactions energy: -383.725
where: short stacking energy: -145.364
Base-Backbone interact. energy: 4.571
local terms energy: -126.070157
where:
bonds (distance) C4'-P energy: -22.236
bonds (distance) P-C4' energy: -17.509
flat angles C4'-P-C4' energy: -27.063
flat angles P-C4'-P energy: -17.940
tors. eta vs tors. theta energy: -41.322
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: 1, replica: 5
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -611.760535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.760535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.278810 (E_RNA)
where:
Base-Base interactions energy: -448.860
where: short stacking energy: -171.581
Base-Backbone interact. energy: -0.158
local terms energy: -163.261417
where:
bonds (distance) C4'-P energy: -26.451
bonds (distance) P-C4' energy: -28.559
flat angles C4'-P-C4' energy: -33.074
flat angles P-C4'-P energy: -24.961
tors. eta vs tors. theta energy: -50.216
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -608.199449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.199449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.239987 (E_RNA)
where:
Base-Base interactions energy: -442.591
where: short stacking energy: -171.394
Base-Backbone interact. energy: -0.000
local terms energy: -166.227162
where:
bonds (distance) C4'-P energy: -26.117
bonds (distance) P-C4' energy: -30.531
flat angles C4'-P-C4' energy: -33.512
flat angles P-C4'-P energy: -25.306
tors. eta vs tors. theta energy: -50.761
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -594.134917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.134917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.363823 (E_RNA)
where:
Base-Base interactions energy: -431.389
where: short stacking energy: -161.888
Base-Backbone interact. energy: -0.000
local terms energy: -162.974910
where:
bonds (distance) C4'-P energy: -28.409
bonds (distance) P-C4' energy: -27.567
flat angles C4'-P-C4' energy: -34.663
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -50.058
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -585.980668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.980668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.051625 (E_RNA)
where:
Base-Base interactions energy: -428.469
where: short stacking energy: -163.778
Base-Backbone interact. energy: -0.417
local terms energy: -157.164856
where:
bonds (distance) C4'-P energy: -28.674
bonds (distance) P-C4' energy: -29.932
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -22.474
tors. eta vs tors. theta energy: -46.218
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -594.310539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.310539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.390611 (E_RNA)
where:
Base-Base interactions energy: -437.806
where: short stacking energy: -164.175
Base-Backbone interact. energy: -0.001
local terms energy: -156.583948
where:
bonds (distance) C4'-P energy: -22.446
bonds (distance) P-C4' energy: -30.498
flat angles C4'-P-C4' energy: -30.285
flat angles P-C4'-P energy: -23.976
tors. eta vs tors. theta energy: -49.378
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -576.919962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.919962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.084188 (E_RNA)
where:
Base-Base interactions energy: -434.201
where: short stacking energy: -166.023
Base-Backbone interact. energy: -0.002
local terms energy: -143.037851
where:
bonds (distance) C4'-P energy: -24.052
bonds (distance) P-C4' energy: -20.602
flat angles C4'-P-C4' energy: -28.388
flat angles P-C4'-P energy: -20.647
tors. eta vs tors. theta energy: -49.349
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -579.298926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.298926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.614354 (E_RNA)
where:
Base-Base interactions energy: -438.251
where: short stacking energy: -167.224
Base-Backbone interact. energy: -0.000
local terms energy: -141.362614
where:
bonds (distance) C4'-P energy: -20.303
bonds (distance) P-C4' energy: -23.758
flat angles C4'-P-C4' energy: -31.176
flat angles P-C4'-P energy: -18.147
tors. eta vs tors. theta energy: -47.979
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -569.823937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.823937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.454757 (E_RNA)
where:
Base-Base interactions energy: -427.121
where: short stacking energy: -160.041
Base-Backbone interact. energy: -0.001
local terms energy: -143.332120
where:
bonds (distance) C4'-P energy: -22.331
bonds (distance) P-C4' energy: -27.647
flat angles C4'-P-C4' energy: -29.286
flat angles P-C4'-P energy: -16.801
tors. eta vs tors. theta energy: -47.266
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -513.312203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.312203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.578655 (E_RNA)
where:
Base-Base interactions energy: -390.495
where: short stacking energy: -142.651
Base-Backbone interact. energy: 2.451
local terms energy: -125.534873
where:
bonds (distance) C4'-P energy: -19.533
bonds (distance) P-C4' energy: -23.062
flat angles C4'-P-C4' energy: -26.234
flat angles P-C4'-P energy: -17.276
tors. eta vs tors. theta energy: -39.430
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -517.361935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.361935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.755586 (E_RNA)
where:
Base-Base interactions energy: -398.498
where: short stacking energy: -147.625
Base-Backbone interact. energy: 0.509
local terms energy: -119.766340
where:
bonds (distance) C4'-P energy: -13.103
bonds (distance) P-C4' energy: -19.109
flat angles C4'-P-C4' energy: -26.112
flat angles P-C4'-P energy: -23.085
tors. eta vs tors. theta energy: -38.359
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -610.839592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.839592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.944767 (E_RNA)
where:
Base-Base interactions energy: -457.282
where: short stacking energy: -174.682
Base-Backbone interact. energy: -0.001
local terms energy: -153.661877
where:
bonds (distance) C4'-P energy: -19.607
bonds (distance) P-C4' energy: -27.112
flat angles C4'-P-C4' energy: -31.285
flat angles P-C4'-P energy: -26.330
tors. eta vs tors. theta energy: -49.328
Dist. restrs. and SS energy: 0.105 (S_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: 462
Temperature: 0.950000
Total energy: -603.173834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.173834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.271265 (E_RNA)
where:
Base-Base interactions energy: -441.573
where: short stacking energy: -170.125
Base-Backbone interact. energy: -0.002
local terms energy: -162.054482
where:
bonds (distance) C4'-P energy: -27.221
bonds (distance) P-C4' energy: -27.846
flat angles C4'-P-C4' energy: -33.092
flat angles P-C4'-P energy: -23.580
tors. eta vs tors. theta energy: -50.315
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -591.023376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.023376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.622627 (E_RNA)
where:
Base-Base interactions energy: -428.734
where: short stacking energy: -164.930
Base-Backbone interact. energy: -0.248
local terms energy: -162.640777
where:
bonds (distance) C4'-P energy: -29.219
bonds (distance) P-C4' energy: -26.385
flat angles C4'-P-C4' energy: -32.258
flat angles P-C4'-P energy: -24.809
tors. eta vs tors. theta energy: -49.970
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: 4, replica: 6
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -605.531000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.531000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.635575 (E_RNA)
where:
Base-Base interactions energy: -440.460
where: short stacking energy: -167.557
Base-Backbone interact. energy: -0.000
local terms energy: -165.175195
where:
bonds (distance) C4'-P energy: -29.531
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -34.563
flat angles P-C4'-P energy: -25.634
tors. eta vs tors. theta energy: -51.518
Dist. restrs. and SS energy: 0.105 (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: 1
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -589.513192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.513192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.703193 (E_RNA)
where:
Base-Base interactions energy: -433.333
where: short stacking energy: -159.446
Base-Backbone interact. energy: -0.450
local terms energy: -155.920054
where:
bonds (distance) C4'-P energy: -27.311
bonds (distance) P-C4' energy: -29.495
flat angles C4'-P-C4' energy: -26.017
flat angles P-C4'-P energy: -23.430
tors. eta vs tors. theta energy: -49.667
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -583.196917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.196917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.400544 (E_RNA)
where:
Base-Base interactions energy: -422.036
where: short stacking energy: -158.413
Base-Backbone interact. energy: -0.001
local terms energy: -161.363252
where:
bonds (distance) C4'-P energy: -22.843
bonds (distance) P-C4' energy: -26.736
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -27.237
tors. eta vs tors. theta energy: -51.625
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -569.483827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.483827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.826256 (E_RNA)
where:
Base-Base interactions energy: -414.608
where: short stacking energy: -159.397
Base-Backbone interact. energy: -0.001
local terms energy: -155.217694
where:
bonds (distance) C4'-P energy: -28.241
bonds (distance) P-C4' energy: -24.803
flat angles C4'-P-C4' energy: -30.978
flat angles P-C4'-P energy: -22.950
tors. eta vs tors. theta energy: -48.245
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -571.573111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.573111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.289630 (E_RNA)
where:
Base-Base interactions energy: -414.701
where: short stacking energy: -161.437
Base-Backbone interact. energy: 1.356
local terms energy: -158.944824
where:
bonds (distance) C4'-P energy: -29.138
bonds (distance) P-C4' energy: -24.437
flat angles C4'-P-C4' energy: -29.676
flat angles P-C4'-P energy: -24.558
tors. eta vs tors. theta energy: -51.136
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -497.356508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.356508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.724786 (E_RNA)
where:
Base-Base interactions energy: -379.624
where: short stacking energy: -140.687
Base-Backbone interact. energy: -0.035
local terms energy: -120.064883
where:
bonds (distance) C4'-P energy: -22.242
bonds (distance) P-C4' energy: -14.891
flat angles C4'-P-C4' energy: -30.279
flat angles P-C4'-P energy: -14.397
tors. eta vs tors. theta energy: -38.256
Dist. restrs. and SS energy: 2.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -493.715652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.715652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.966695 (E_RNA)
where:
Base-Base interactions energy: -382.449
where: short stacking energy: -149.893
Base-Backbone interact. energy: 1.798
local terms energy: -119.315452
where:
bonds (distance) C4'-P energy: -12.808
bonds (distance) P-C4' energy: -19.237
flat angles C4'-P-C4' energy: -30.072
flat angles P-C4'-P energy: -19.576
tors. eta vs tors. theta energy: -37.622
Dist. restrs. and SS energy: 6.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -605.558410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.558410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.125508 (E_RNA)
where:
Base-Base interactions energy: -441.031
where: short stacking energy: -171.063
Base-Backbone interact. energy: -0.001
local terms energy: -165.093128
where:
bonds (distance) C4'-P energy: -27.935
bonds (distance) P-C4' energy: -26.337
flat angles C4'-P-C4' energy: -34.753
flat angles P-C4'-P energy: -24.573
tors. eta vs tors. theta energy: -51.495
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -609.802550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.802550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.095645 (E_RNA)
where:
Base-Base interactions energy: -444.080
where: short stacking energy: -170.918
Base-Backbone interact. energy: -0.001
local terms energy: -166.013962
where:
bonds (distance) C4'-P energy: -30.204
bonds (distance) P-C4' energy: -33.063
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -19.641
tors. eta vs tors. theta energy: -51.998
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -586.666002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.666002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.105212 (E_RNA)
where:
Base-Base interactions energy: -435.982
where: short stacking energy: -166.210
Base-Backbone interact. energy: -0.002
local terms energy: -151.120931
where:
bonds (distance) C4'-P energy: -22.155
bonds (distance) P-C4' energy: -22.756
flat angles C4'-P-C4' energy: -32.224
flat angles P-C4'-P energy: -23.132
tors. eta vs tors. theta energy: -50.854
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: 4, replica: 1
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -587.237363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.237363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.714587 (E_RNA)
where:
Base-Base interactions energy: -433.619
where: short stacking energy: -169.047
Base-Backbone interact. energy: -0.042
local terms energy: -154.054396
where:
bonds (distance) C4'-P energy: -22.019
bonds (distance) P-C4' energy: -28.256
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -23.328
tors. eta vs tors. theta energy: -49.346
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: 5, replica: 6
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -579.662221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.662221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.103210 (E_RNA)
where:
Base-Base interactions energy: -431.012
where: short stacking energy: -164.455
Base-Backbone interact. energy: -0.122
local terms energy: -148.969137
where:
bonds (distance) C4'-P energy: -27.469
bonds (distance) P-C4' energy: -28.962
flat angles C4'-P-C4' energy: -24.620
flat angles P-C4'-P energy: -19.358
tors. eta vs tors. theta energy: -48.561
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: 463
Temperature: 1.150000
Total energy: -587.181903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.181903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.720363 (E_RNA)
where:
Base-Base interactions energy: -417.568
where: short stacking energy: -160.681
Base-Backbone interact. energy: -0.239
local terms energy: -169.912545
where:
bonds (distance) C4'-P energy: -33.149
bonds (distance) P-C4' energy: -29.937
flat angles C4'-P-C4' energy: -32.896
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -49.572
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: 2
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -555.611858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.611858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.165827 (E_RNA)
where:
Base-Base interactions energy: -415.465
where: short stacking energy: -153.553
Base-Backbone interact. energy: -0.004
local terms energy: -140.697439
where:
bonds (distance) C4'-P energy: -23.376
bonds (distance) P-C4' energy: -20.691
flat angles C4'-P-C4' energy: -32.972
flat angles P-C4'-P energy: -14.525
tors. eta vs tors. theta energy: -49.133
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -520.685182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.685182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.771478 (E_RNA)
where:
Base-Base interactions energy: -382.834
where: short stacking energy: -144.451
Base-Backbone interact. energy: 0.022
local terms energy: -140.958918
where:
bonds (distance) C4'-P energy: -27.445
bonds (distance) P-C4' energy: -26.783
flat angles C4'-P-C4' energy: -30.339
flat angles P-C4'-P energy: -19.871
tors. eta vs tors. theta energy: -36.521
Dist. restrs. and SS energy: 3.086 (S_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: -562.750422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.750422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.012970 (E_RNA)
where:
Base-Base interactions energy: -414.432
where: short stacking energy: -155.886
Base-Backbone interact. energy: -0.421
local terms energy: -148.160096
where:
bonds (distance) C4'-P energy: -23.542
bonds (distance) P-C4' energy: -22.521
flat angles C4'-P-C4' energy: -32.923
flat angles P-C4'-P energy: -19.729
tors. eta vs tors. theta energy: -49.444
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: 10, replica: 7
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -512.760015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.760015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.126444 (E_RNA)
where:
Base-Base interactions energy: -388.139
where: short stacking energy: -137.756
Base-Backbone interact. energy: -0.437
local terms energy: -124.550709
where:
bonds (distance) C4'-P energy: -17.691
bonds (distance) P-C4' energy: -15.481
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -39.554
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -615.001875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.001875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.323098 (E_RNA)
where:
Base-Base interactions energy: -449.401
where: short stacking energy: -174.941
Base-Backbone interact. energy: -0.399
local terms energy: -165.522708
where:
bonds (distance) C4'-P energy: -25.737
bonds (distance) P-C4' energy: -29.431
flat angles C4'-P-C4' energy: -33.405
flat angles P-C4'-P energy: -26.623
tors. eta vs tors. theta energy: -50.327
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -609.546184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.546184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.710355 (E_RNA)
where:
Base-Base interactions energy: -434.900
where: short stacking energy: -165.619
Base-Backbone interact. energy: -0.014
local terms energy: -175.002842
where:
bonds (distance) C4'-P energy: -31.376
bonds (distance) P-C4' energy: -29.547
flat angles C4'-P-C4' energy: -36.199
flat angles P-C4'-P energy: -26.452
tors. eta vs tors. theta energy: -51.428
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -595.683759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.683759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.958501 (E_RNA)
where:
Base-Base interactions energy: -437.643
where: short stacking energy: -167.041
Base-Backbone interact. energy: -0.002
local terms energy: -158.357323
where:
bonds (distance) C4'-P energy: -32.110
bonds (distance) P-C4' energy: -30.940
flat angles C4'-P-C4' energy: -29.416
flat angles P-C4'-P energy: -17.046
tors. eta vs tors. theta energy: -48.845
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -589.622982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.622982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.840581 (E_RNA)
where:
Base-Base interactions energy: -432.069
where: short stacking energy: -166.578
Base-Backbone interact. energy: 0.209
local terms energy: -157.980912
where:
bonds (distance) C4'-P energy: -29.986
bonds (distance) P-C4' energy: -19.068
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -27.026
tors. eta vs tors. theta energy: -49.679
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -589.655663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.655663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.199755 (E_RNA)
where:
Base-Base interactions energy: -436.621
where: short stacking energy: -164.222
Base-Backbone interact. energy: -0.000
local terms energy: -153.578119
where:
bonds (distance) C4'-P energy: -24.925
bonds (distance) P-C4' energy: -26.527
flat angles C4'-P-C4' energy: -31.684
flat angles P-C4'-P energy: -22.655
tors. eta vs tors. theta energy: -47.787
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -582.837722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.837722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.125574 (E_RNA)
where:
Base-Base interactions energy: -422.598
where: short stacking energy: -162.883
Base-Backbone interact. energy: -0.123
local terms energy: -160.404228
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -24.461
flat angles C4'-P-C4' energy: -33.348
flat angles P-C4'-P energy: -24.239
tors. eta vs tors. theta energy: -50.863
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -521.088497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.088497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.590849 (E_RNA)
where:
Base-Base interactions energy: -387.432
where: short stacking energy: -143.696
Base-Backbone interact. energy: -1.116
local terms energy: -134.043543
where:
bonds (distance) C4'-P energy: -21.639
bonds (distance) P-C4' energy: -26.216
flat angles C4'-P-C4' energy: -24.455
flat angles P-C4'-P energy: -22.769
tors. eta vs tors. theta energy: -38.965
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: 8, replica: 2
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -540.948347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.948347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.388353 (E_RNA)
where:
Base-Base interactions energy: -400.052
where: short stacking energy: -146.619
Base-Backbone interact. energy: -0.001
local terms energy: -141.335327
where:
bonds (distance) C4'-P energy: -24.387
bonds (distance) P-C4' energy: -25.489
flat angles C4'-P-C4' energy: -28.111
flat angles P-C4'-P energy: -16.426
tors. eta vs tors. theta energy: -46.921
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -567.903870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.903870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.372692 (E_RNA)
where:
Base-Base interactions energy: -415.548
where: short stacking energy: -160.166
Base-Backbone interact. energy: -0.010
local terms energy: -153.704026
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -24.187
flat angles C4'-P-C4' energy: -31.383
flat angles P-C4'-P energy: -21.303
tors. eta vs tors. theta energy: -49.773
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -499.120765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.120765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.912659 (E_RNA)
where:
Base-Base interactions energy: -374.743
where: short stacking energy: -137.972
Base-Backbone interact. energy: 0.261
local terms energy: -125.430455
where:
bonds (distance) C4'-P energy: -19.168
bonds (distance) P-C4' energy: -21.548
flat angles C4'-P-C4' energy: -30.366
flat angles P-C4'-P energy: -17.033
tors. eta vs tors. theta energy: -37.316
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: 1, replica: 10
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -613.823121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.823121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.852144 (E_RNA)
where:
Base-Base interactions energy: -451.299
where: short stacking energy: -172.825
Base-Backbone interact. energy: -0.043
local terms energy: -163.074683
where:
bonds (distance) C4'-P energy: -18.559
bonds (distance) P-C4' energy: -32.680
flat angles C4'-P-C4' energy: -33.937
flat angles P-C4'-P energy: -27.197
tors. eta vs tors. theta energy: -50.702
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -606.873594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.873594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.002932 (E_RNA)
where:
Base-Base interactions energy: -450.283
where: short stacking energy: -169.898
Base-Backbone interact. energy: -0.013
local terms energy: -158.861375
where:
bonds (distance) C4'-P energy: -20.055
bonds (distance) P-C4' energy: -30.153
flat angles C4'-P-C4' energy: -33.305
flat angles P-C4'-P energy: -23.689
tors. eta vs tors. theta energy: -51.658
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -581.133819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.133819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.830784 (E_RNA)
where:
Base-Base interactions energy: -431.632
where: short stacking energy: -162.614
Base-Backbone interact. energy: -0.002
local terms energy: -150.557403
where:
bonds (distance) C4'-P energy: -27.646
bonds (distance) P-C4' energy: -21.791
flat angles C4'-P-C4' energy: -29.163
flat angles P-C4'-P energy: -25.001
tors. eta vs tors. theta energy: -46.956
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -592.332026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.332026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.612837 (E_RNA)
where:
Base-Base interactions energy: -434.167
where: short stacking energy: -166.921
Base-Backbone interact. energy: -0.010
local terms energy: -158.435139
where:
bonds (distance) C4'-P energy: -26.527
bonds (distance) P-C4' energy: -24.015
flat angles C4'-P-C4' energy: -32.626
flat angles P-C4'-P energy: -24.956
tors. eta vs tors. theta energy: -50.312
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -589.045689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.045689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.162762 (E_RNA)
where:
Base-Base interactions energy: -426.673
where: short stacking energy: -162.405
Base-Backbone interact. energy: -0.241
local terms energy: -162.249206
where:
bonds (distance) C4'-P energy: -30.059
bonds (distance) P-C4' energy: -28.000
flat angles C4'-P-C4' energy: -34.376
flat angles P-C4'-P energy: -18.386
tors. eta vs tors. theta energy: -51.427
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -566.868367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.868367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.219855 (E_RNA)
where:
Base-Base interactions energy: -426.280
where: short stacking energy: -156.520
Base-Backbone interact. energy: -0.001
local terms energy: -142.446525
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -19.115
flat angles C4'-P-C4' energy: -30.401
flat angles P-C4'-P energy: -21.207
tors. eta vs tors. theta energy: -46.081
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -517.413322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.413322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.160490 (E_RNA)
where:
Base-Base interactions energy: -394.031
where: short stacking energy: -144.935
Base-Backbone interact. energy: -1.224
local terms energy: -126.906084
where:
bonds (distance) C4'-P energy: -22.369
bonds (distance) P-C4' energy: -13.879
flat angles C4'-P-C4' energy: -27.852
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -39.839
Dist. restrs. and SS energy: 4.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -561.022979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.022979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.223925 (E_RNA)
where:
Base-Base interactions energy: -406.478
where: short stacking energy: -155.470
Base-Backbone interact. energy: -0.229
local terms energy: -154.516679
where:
bonds (distance) C4'-P energy: -28.074
bonds (distance) P-C4' energy: -24.192
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -24.679
tors. eta vs tors. theta energy: -46.466
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -544.319229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.319229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.701472 (E_RNA)
where:
Base-Base interactions energy: -405.462
where: short stacking energy: -155.871
Base-Backbone interact. energy: -0.001
local terms energy: -139.239003
where:
bonds (distance) C4'-P energy: -16.514
bonds (distance) P-C4' energy: -24.955
flat angles C4'-P-C4' energy: -27.576
flat angles P-C4'-P energy: -19.973
tors. eta vs tors. theta energy: -50.222
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -505.249146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.249146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.635465 (E_RNA)
where:
Base-Base interactions energy: -381.937
where: short stacking energy: -135.802
Base-Backbone interact. energy: -0.434
local terms energy: -123.264476
where:
bonds (distance) C4'-P energy: -15.209
bonds (distance) P-C4' energy: -18.953
flat angles C4'-P-C4' energy: -29.621
flat angles P-C4'-P energy: -22.423
tors. eta vs tors. theta energy: -37.059
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -610.113600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.113600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.240219 (E_RNA)
where:
Base-Base interactions energy: -446.267
where: short stacking energy: -171.476
Base-Backbone interact. energy: -0.004
local terms energy: -164.864692
where:
bonds (distance) C4'-P energy: -25.228
bonds (distance) P-C4' energy: -32.634
flat angles C4'-P-C4' energy: -34.546
flat angles P-C4'-P energy: -22.896
tors. eta vs tors. theta energy: -49.560
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -601.134410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.134410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.534665 (E_RNA)
where:
Base-Base interactions energy: -441.079
where: short stacking energy: -170.770
Base-Backbone interact. energy: -0.001
local terms energy: -160.496557
where:
bonds (distance) C4'-P energy: -27.128
bonds (distance) P-C4' energy: -27.513
flat angles C4'-P-C4' energy: -29.418
flat angles P-C4'-P energy: -28.624
tors. eta vs tors. theta energy: -47.813
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -599.813200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.813200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.141947 (E_RNA)
where:
Base-Base interactions energy: -433.476
where: short stacking energy: -165.748
Base-Backbone interact. energy: -0.041
local terms energy: -166.625122
where:
bonds (distance) C4'-P energy: -27.520
bonds (distance) P-C4' energy: -32.739
flat angles C4'-P-C4' energy: -35.376
flat angles P-C4'-P energy: -19.723
tors. eta vs tors. theta energy: -51.267
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: 1
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -584.927832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.927832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.961677 (E_RNA)
where:
Base-Base interactions energy: -433.851
where: short stacking energy: -167.278
Base-Backbone interact. energy: -0.001
local terms energy: -151.109541
where:
bonds (distance) C4'-P energy: -17.979
bonds (distance) P-C4' energy: -31.993
flat angles C4'-P-C4' energy: -29.292
flat angles P-C4'-P energy: -25.211
tors. eta vs tors. theta energy: -46.635
Dist. restrs. and SS energy: 0.034 (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: 3
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -591.210061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.210061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.441762 (E_RNA)
where:
Base-Base interactions energy: -429.723
where: short stacking energy: -156.541
Base-Backbone interact. energy: -0.002
local terms energy: -161.716841
where:
bonds (distance) C4'-P energy: -28.191
bonds (distance) P-C4' energy: -30.124
flat angles C4'-P-C4' energy: -30.731
flat angles P-C4'-P energy: -22.446
tors. eta vs tors. theta energy: -50.225
Dist. restrs. and SS energy: 0.232 (S_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: 466
Temperature: 1.150000
Total energy: -570.502915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.502915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.804470 (E_RNA)
where:
Base-Base interactions energy: -428.164
where: short stacking energy: -163.862
Base-Backbone interact. energy: -0.124
local terms energy: -142.515558
where:
bonds (distance) C4'-P energy: -24.770
bonds (distance) P-C4' energy: -18.827
flat angles C4'-P-C4' energy: -31.086
flat angles P-C4'-P energy: -19.903
tors. eta vs tors. theta energy: -47.929
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -571.052081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.052081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.462993 (E_RNA)
where:
Base-Base interactions energy: -414.570
where: short stacking energy: -156.483
Base-Backbone interact. energy: -0.001
local terms energy: -156.891494
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -28.177
flat angles C4'-P-C4' energy: -28.544
flat angles P-C4'-P energy: -21.316
tors. eta vs tors. theta energy: -50.125
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: 8, replica: 4
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -512.085515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.085515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.116653 (E_RNA)
where:
Base-Base interactions energy: -380.167
where: short stacking energy: -141.512
Base-Backbone interact. energy: 4.026
local terms energy: -136.975622
where:
bonds (distance) C4'-P energy: -23.374
bonds (distance) P-C4' energy: -26.535
flat angles C4'-P-C4' energy: -26.793
flat angles P-C4'-P energy: -19.191
tors. eta vs tors. theta energy: -41.083
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -565.678989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.678989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.883256 (E_RNA)
where:
Base-Base interactions energy: -413.215
where: short stacking energy: -162.439
Base-Backbone interact. energy: -0.006
local terms energy: -152.662546
where:
bonds (distance) C4'-P energy: -22.748
bonds (distance) P-C4' energy: -26.561
flat angles C4'-P-C4' energy: -31.742
flat angles P-C4'-P energy: -21.657
tors. eta vs tors. theta energy: -49.954
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -491.631395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.631395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.271414 (E_RNA)
where:
Base-Base interactions energy: -362.447
where: short stacking energy: -131.326
Base-Backbone interact. energy: -0.368
local terms energy: -129.456032
where:
bonds (distance) C4'-P energy: -24.392
bonds (distance) P-C4' energy: -25.022
flat angles C4'-P-C4' energy: -24.054
flat angles P-C4'-P energy: -18.852
tors. eta vs tors. theta energy: -37.137
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -608.960576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.960576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.335405 (E_RNA)
where:
Base-Base interactions energy: -451.990
where: short stacking energy: -172.717
Base-Backbone interact. energy: -0.292
local terms energy: -157.666898
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -24.794
flat angles C4'-P-C4' energy: -34.361
flat angles P-C4'-P energy: -23.418
tors. eta vs tors. theta energy: -50.975
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -610.568582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.568582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.920189 (E_RNA)
where:
Base-Base interactions energy: -441.935
where: short stacking energy: -169.825
Base-Backbone interact. energy: -0.002
local terms energy: -168.983201
where:
bonds (distance) C4'-P energy: -28.822
bonds (distance) P-C4' energy: -29.352
flat angles C4'-P-C4' energy: -32.252
flat angles P-C4'-P energy: -25.600
tors. eta vs tors. theta energy: -52.957
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -595.766265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.766265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.361623 (E_RNA)
where:
Base-Base interactions energy: -434.270
where: short stacking energy: -163.447
Base-Backbone interact. energy: -0.002
local terms energy: -162.089931
where:
bonds (distance) C4'-P energy: -29.162
bonds (distance) P-C4' energy: -27.477
flat angles C4'-P-C4' energy: -33.322
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: -49.470
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: 4, replica: 3
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -596.629836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.629836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.806508 (E_RNA)
where:
Base-Base interactions energy: -431.608
where: short stacking energy: -159.272
Base-Backbone interact. energy: -0.126
local terms energy: -165.072786
where:
bonds (distance) C4'-P energy: -28.392
bonds (distance) P-C4' energy: -27.222
flat angles C4'-P-C4' energy: -31.448
flat angles P-C4'-P energy: -26.972
tors. eta vs tors. theta energy: -51.038
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: 5, replica: 1
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -583.058059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.058059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.177168 (E_RNA)
where:
Base-Base interactions energy: -437.679
where: short stacking energy: -164.594
Base-Backbone interact. energy: -0.000
local terms energy: -145.497722
where:
bonds (distance) C4'-P energy: -16.140
bonds (distance) P-C4' energy: -29.226
flat angles C4'-P-C4' energy: -29.101
flat angles P-C4'-P energy: -22.694
tors. eta vs tors. theta energy: -48.336
Dist. restrs. and SS energy: 0.119 (S_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: 467
Temperature: 1.150000
Total energy: -574.280035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.280035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.514179 (E_RNA)
where:
Base-Base interactions energy: -425.998
where: short stacking energy: -161.848
Base-Backbone interact. energy: -0.041
local terms energy: -148.530249
where:
bonds (distance) C4'-P energy: -17.153
bonds (distance) P-C4' energy: -27.196
flat angles C4'-P-C4' energy: -32.312
flat angles P-C4'-P energy: -24.197
tors. eta vs tors. theta energy: -47.672
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -576.726147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.726147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.393916 (E_RNA)
where:
Base-Base interactions energy: -417.708
where: short stacking energy: -159.658
Base-Backbone interact. energy: -0.634
local terms energy: -159.052344
where:
bonds (distance) C4'-P energy: -23.723
bonds (distance) P-C4' energy: -28.952
flat angles C4'-P-C4' energy: -36.275
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -48.474
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -564.399317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.399317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.558488 (E_RNA)
where:
Base-Base interactions energy: -418.288
where: short stacking energy: -156.522
Base-Backbone interact. energy: -0.002
local terms energy: -146.267817
where:
bonds (distance) C4'-P energy: -27.154
bonds (distance) P-C4' energy: -24.357
flat angles C4'-P-C4' energy: -27.968
flat angles P-C4'-P energy: -20.416
tors. eta vs tors. theta energy: -46.372
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -522.696410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.696410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.676498 (E_RNA)
where:
Base-Base interactions energy: -402.693
where: short stacking energy: -149.323
Base-Backbone interact. energy: -0.791
local terms energy: -120.192660
where:
bonds (distance) C4'-P energy: -13.690
bonds (distance) P-C4' energy: -21.811
flat angles C4'-P-C4' energy: -27.548
flat angles P-C4'-P energy: -14.514
tors. eta vs tors. theta energy: -42.629
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: 10, replica: 7
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -509.153465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.153465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.118592 (E_RNA)
where:
Base-Base interactions energy: -374.505
where: short stacking energy: -138.514
Base-Backbone interact. energy: -1.904
local terms energy: -134.709849
where:
bonds (distance) C4'-P energy: -18.324
bonds (distance) P-C4' energy: -27.420
flat angles C4'-P-C4' energy: -28.996
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -39.002
Dist. restrs. and SS energy: 1.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -615.595110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.595110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.779887 (E_RNA)
where:
Base-Base interactions energy: -448.433
where: short stacking energy: -172.003
Base-Backbone interact. energy: -0.001
local terms energy: -167.987508
where:
bonds (distance) C4'-P energy: -31.762
bonds (distance) P-C4' energy: -32.638
flat angles C4'-P-C4' energy: -29.884
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -50.165
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -605.943716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.943716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.167985 (E_RNA)
where:
Base-Base interactions energy: -437.479
where: short stacking energy: -166.501
Base-Backbone interact. energy: -0.240
local terms energy: -168.449564
where:
bonds (distance) C4'-P energy: -30.711
bonds (distance) P-C4' energy: -29.483
flat angles C4'-P-C4' energy: -34.911
flat angles P-C4'-P energy: -22.593
tors. eta vs tors. theta energy: -50.751
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -599.344273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.344273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.807214 (E_RNA)
where:
Base-Base interactions energy: -446.332
where: short stacking energy: -167.578
Base-Backbone interact. energy: -0.001
local terms energy: -153.473769
where:
bonds (distance) C4'-P energy: -25.664
bonds (distance) P-C4' energy: -26.313
flat angles C4'-P-C4' energy: -29.454
flat angles P-C4'-P energy: -22.144
tors. eta vs tors. theta energy: -49.898
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -587.917937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.917937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.247579 (E_RNA)
where:
Base-Base interactions energy: -428.684
where: short stacking energy: -165.734
Base-Backbone interact. energy: -0.000
local terms energy: -159.563044
where:
bonds (distance) C4'-P energy: -24.347
bonds (distance) P-C4' energy: -30.442
flat angles C4'-P-C4' energy: -33.148
flat angles P-C4'-P energy: -23.564
tors. eta vs tors. theta energy: -48.063
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -574.000114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.000114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.360374 (E_RNA)
where:
Base-Base interactions energy: -428.885
where: short stacking energy: -162.883
Base-Backbone interact. energy: -0.004
local terms energy: -145.520456
where:
bonds (distance) C4'-P energy: -23.553
bonds (distance) P-C4' energy: -28.525
flat angles C4'-P-C4' energy: -25.494
flat angles P-C4'-P energy: -18.692
tors. eta vs tors. theta energy: -49.257
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -583.035097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.035097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.385809 (E_RNA)
where:
Base-Base interactions energy: -426.715
where: short stacking energy: -169.208
Base-Backbone interact. energy: -0.638
local terms energy: -156.032898
where:
bonds (distance) C4'-P energy: -21.742
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -31.720
flat angles P-C4'-P energy: -23.971
tors. eta vs tors. theta energy: -49.985
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -573.416065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.416065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.707392 (E_RNA)
where:
Base-Base interactions energy: -424.887
where: short stacking energy: -157.333
Base-Backbone interact. energy: -0.125
local terms energy: -149.363488
where:
bonds (distance) C4'-P energy: -26.528
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -17.737
tors. eta vs tors. theta energy: -48.246
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -558.008053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.008053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.210038 (E_RNA)
where:
Base-Base interactions energy: -416.988
where: short stacking energy: -155.094
Base-Backbone interact. energy: 1.129
local terms energy: -142.350972
where:
bonds (distance) C4'-P energy: -22.333
bonds (distance) P-C4' energy: -18.699
flat angles C4'-P-C4' energy: -30.714
flat angles P-C4'-P energy: -21.081
tors. eta vs tors. theta energy: -49.523
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -510.615053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.615053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.122005 (E_RNA)
where:
Base-Base interactions energy: -385.120
where: short stacking energy: -139.031
Base-Backbone interact. energy: 0.254
local terms energy: -126.255511
where:
bonds (distance) C4'-P energy: -22.719
bonds (distance) P-C4' energy: -18.188
flat angles C4'-P-C4' energy: -29.258
flat angles P-C4'-P energy: -18.661
tors. eta vs tors. theta energy: -37.429
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: 10, replica: 4
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -513.604110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.604110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.857975 (E_RNA)
where:
Base-Base interactions energy: -378.352
where: short stacking energy: -136.705
Base-Backbone interact. energy: -0.360
local terms energy: -136.146441
where:
bonds (distance) C4'-P energy: -29.178
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -22.958
flat angles P-C4'-P energy: -20.752
tors. eta vs tors. theta energy: -36.949
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: 10
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -618.786442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.786442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.006096 (E_RNA)
where:
Base-Base interactions energy: -448.127
where: short stacking energy: -175.313
Base-Backbone interact. energy: -0.044
local terms energy: -170.835558
where:
bonds (distance) C4'-P energy: -29.062
bonds (distance) P-C4' energy: -29.826
flat angles C4'-P-C4' energy: -34.965
flat angles P-C4'-P energy: -25.040
tors. eta vs tors. theta energy: -51.942
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -604.956341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.956341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.234908 (E_RNA)
where:
Base-Base interactions energy: -454.923
where: short stacking energy: -173.494
Base-Backbone interact. energy: -0.122
local terms energy: -150.189270
where:
bonds (distance) C4'-P energy: -24.413
bonds (distance) P-C4' energy: -19.469
flat angles C4'-P-C4' energy: -33.217
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -49.676
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -589.595586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.595586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.471263 (E_RNA)
where:
Base-Base interactions energy: -427.240
where: short stacking energy: -166.870
Base-Backbone interact. energy: -0.048
local terms energy: -163.183513
where:
bonds (distance) C4'-P energy: -30.525
bonds (distance) P-C4' energy: -28.690
flat angles C4'-P-C4' energy: -34.073
flat angles P-C4'-P energy: -19.638
tors. eta vs tors. theta energy: -50.258
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -583.698036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.698036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.090688 (E_RNA)
where:
Base-Base interactions energy: -431.306
where: short stacking energy: -166.483
Base-Backbone interact. energy: -0.580
local terms energy: -152.204881
where:
bonds (distance) C4'-P energy: -23.221
bonds (distance) P-C4' energy: -22.458
flat angles C4'-P-C4' energy: -29.884
flat angles P-C4'-P energy: -28.582
tors. eta vs tors. theta energy: -48.060
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: 9
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -579.284152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.284152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.564657 (E_RNA)
where:
Base-Base interactions energy: -426.469
where: short stacking energy: -165.430
Base-Backbone interact. energy: -0.000
local terms energy: -153.279707
where:
bonds (distance) C4'-P energy: -25.709
bonds (distance) P-C4' energy: -27.452
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -46.178
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -570.862055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.862055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.051886 (E_RNA)
where:
Base-Base interactions energy: -426.322
where: short stacking energy: -160.788
Base-Backbone interact. energy: -0.241
local terms energy: -144.558803
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -23.588
flat angles C4'-P-C4' energy: -28.991
flat angles P-C4'-P energy: -16.700
tors. eta vs tors. theta energy: -47.842
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -564.270962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.270962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.820230 (E_RNA)
where:
Base-Base interactions energy: -420.002
where: short stacking energy: -158.614
Base-Backbone interact. energy: -0.239
local terms energy: -144.826128
where:
bonds (distance) C4'-P energy: -17.228
bonds (distance) P-C4' energy: -25.808
flat angles C4'-P-C4' energy: -30.929
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -48.432
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -558.201258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.201258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.653535 (E_RNA)
where:
Base-Base interactions energy: -417.745
where: short stacking energy: -159.247
Base-Backbone interact. energy: -0.436
local terms energy: -140.472303
where:
bonds (distance) C4'-P energy: -27.167
bonds (distance) P-C4' energy: -25.303
flat angles C4'-P-C4' energy: -25.141
flat angles P-C4'-P energy: -16.227
tors. eta vs tors. theta energy: -46.634
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: 9, replica: 7
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -490.167491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.167491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.294816 (E_RNA)
where:
Base-Base interactions energy: -362.618
where: short stacking energy: -133.477
Base-Backbone interact. energy: -0.294
local terms energy: -132.382647
where:
bonds (distance) C4'-P energy: -24.601
bonds (distance) P-C4' energy: -27.742
flat angles C4'-P-C4' energy: -26.246
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -34.291
Dist. restrs. and SS energy: 5.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -492.871554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.871554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.209105 (E_RNA)
where:
Base-Base interactions energy: -378.421
where: short stacking energy: -138.815
Base-Backbone interact. energy: -0.137
local terms energy: -117.650497
where:
bonds (distance) C4'-P energy: -12.465
bonds (distance) P-C4' energy: -20.330
flat angles C4'-P-C4' energy: -28.138
flat angles P-C4'-P energy: -18.611
tors. eta vs tors. theta energy: -38.107
Dist. restrs. and SS energy: 3.338 (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: 470
Temperature: 0.900000
Total energy: -612.559819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.559819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.956630 (E_RNA)
where:
Base-Base interactions energy: -448.021
where: short stacking energy: -175.304
Base-Backbone interact. energy: -0.122
local terms energy: -164.813552
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -32.462
flat angles P-C4'-P energy: -25.545
tors. eta vs tors. theta energy: -47.765
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -606.214236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.214236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.400860 (E_RNA)
where:
Base-Base interactions energy: -444.588
where: short stacking energy: -164.883
Base-Backbone interact. energy: -0.009
local terms energy: -161.803199
where:
bonds (distance) C4'-P energy: -23.879
bonds (distance) P-C4' energy: -25.921
flat angles C4'-P-C4' energy: -35.520
flat angles P-C4'-P energy: -23.676
tors. eta vs tors. theta energy: -52.807
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -592.213839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.213839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.713247 (E_RNA)
where:
Base-Base interactions energy: -432.051
where: short stacking energy: -162.276
Base-Backbone interact. energy: -0.000
local terms energy: -160.661971
where:
bonds (distance) C4'-P energy: -25.102
bonds (distance) P-C4' energy: -31.095
flat angles C4'-P-C4' energy: -32.069
flat angles P-C4'-P energy: -22.926
tors. eta vs tors. theta energy: -49.469
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: 5
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -588.547845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.547845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.925947 (E_RNA)
where:
Base-Base interactions energy: -430.409
where: short stacking energy: -167.661
Base-Backbone interact. energy: -0.001
local terms energy: -158.515041
where:
bonds (distance) C4'-P energy: -27.486
bonds (distance) P-C4' energy: -25.984
flat angles C4'-P-C4' energy: -34.649
flat angles P-C4'-P energy: -19.161
tors. eta vs tors. theta energy: -51.235
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -592.384012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.384012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.466487 (E_RNA)
where:
Base-Base interactions energy: -436.686
where: short stacking energy: -164.646
Base-Backbone interact. energy: -0.001
local terms energy: -155.779465
where:
bonds (distance) C4'-P energy: -26.049
bonds (distance) P-C4' energy: -25.142
flat angles C4'-P-C4' energy: -30.527
flat angles P-C4'-P energy: -22.971
tors. eta vs tors. theta energy: -51.090
Dist. restrs. and SS energy: 0.082 (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: 6
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -569.681427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.681427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.957610 (E_RNA)
where:
Base-Base interactions energy: -424.258
where: short stacking energy: -161.903
Base-Backbone interact. energy: -0.003
local terms energy: -146.062898
where:
bonds (distance) C4'-P energy: -21.783
bonds (distance) P-C4' energy: -22.328
flat angles C4'-P-C4' energy: -29.076
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -48.898
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -569.211233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.211233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.639927 (E_RNA)
where:
Base-Base interactions energy: -426.353
where: short stacking energy: -160.252
Base-Backbone interact. energy: -0.003
local terms energy: -143.283474
where:
bonds (distance) C4'-P energy: -26.369
bonds (distance) P-C4' energy: -18.287
flat angles C4'-P-C4' energy: -28.677
flat angles P-C4'-P energy: -25.403
tors. eta vs tors. theta energy: -44.546
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: 8, replica: 8
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -557.669904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.669904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.279577 (E_RNA)
where:
Base-Base interactions energy: -417.479
where: short stacking energy: -157.263
Base-Backbone interact. energy: -0.001
local terms energy: -141.799290
where:
bonds (distance) C4'-P energy: -25.534
bonds (distance) P-C4' energy: -24.197
flat angles C4'-P-C4' energy: -27.241
flat angles P-C4'-P energy: -16.108
tors. eta vs tors. theta energy: -48.718
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -502.658253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.658253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.261078 (E_RNA)
where:
Base-Base interactions energy: -363.240
where: short stacking energy: -139.811
Base-Backbone interact. energy: -0.089
local terms energy: -140.932455
where:
bonds (distance) C4'-P energy: -26.547
bonds (distance) P-C4' energy: -30.562
flat angles C4'-P-C4' energy: -27.547
flat angles P-C4'-P energy: -19.802
tors. eta vs tors. theta energy: -36.475
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: 10, replica: 7
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -513.574077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.574077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.148180 (E_RNA)
where:
Base-Base interactions energy: -385.326
where: short stacking energy: -139.581
Base-Backbone interact. energy: 0.911
local terms energy: -129.732688
where:
bonds (distance) C4'-P energy: -20.683
bonds (distance) P-C4' energy: -24.002
flat angles C4'-P-C4' energy: -26.192
flat angles P-C4'-P energy: -20.213
tors. eta vs tors. theta energy: -38.642
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: 1, replica: 10
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -614.354902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.354902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.666969 (E_RNA)
where:
Base-Base interactions energy: -449.577
where: short stacking energy: -172.503
Base-Backbone interact. energy: -0.002
local terms energy: -165.088603
where:
bonds (distance) C4'-P energy: -27.841
bonds (distance) P-C4' energy: -32.286
flat angles C4'-P-C4' energy: -33.023
flat angles P-C4'-P energy: -22.290
tors. eta vs tors. theta energy: -49.648
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -607.533739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.533739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.571598 (E_RNA)
where:
Base-Base interactions energy: -449.584
where: short stacking energy: -168.883
Base-Backbone interact. energy: -0.000
local terms energy: -157.986777
where:
bonds (distance) C4'-P energy: -24.938
bonds (distance) P-C4' energy: -23.769
flat angles C4'-P-C4' energy: -34.680
flat angles P-C4'-P energy: -24.200
tors. eta vs tors. theta energy: -50.400
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -603.154331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.154331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.300865 (E_RNA)
where:
Base-Base interactions energy: -442.761
where: short stacking energy: -168.138
Base-Backbone interact. energy: -0.042
local terms energy: -160.497660
where:
bonds (distance) C4'-P energy: -24.969
bonds (distance) P-C4' energy: -26.707
flat angles C4'-P-C4' energy: -34.206
flat angles P-C4'-P energy: -24.579
tors. eta vs tors. theta energy: -50.037
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -596.725316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.725316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.963662 (E_RNA)
where:
Base-Base interactions energy: -440.128
where: short stacking energy: -166.514
Base-Backbone interact. energy: -0.164
local terms energy: -156.902218
where:
bonds (distance) C4'-P energy: -24.790
bonds (distance) P-C4' energy: -26.473
flat angles C4'-P-C4' energy: -29.752
flat angles P-C4'-P energy: -26.287
tors. eta vs tors. theta energy: -49.600
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -596.961803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.961803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.085399 (E_RNA)
where:
Base-Base interactions energy: -436.537
where: short stacking energy: -166.106
Base-Backbone interact. energy: 0.195
local terms energy: -160.743834
where:
bonds (distance) C4'-P energy: -27.310
bonds (distance) P-C4' energy: -30.329
flat angles C4'-P-C4' energy: -31.096
flat angles P-C4'-P energy: -20.285
tors. eta vs tors. theta energy: -51.724
Dist. restrs. and SS energy: 0.124 (S_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: 471
Temperature: 1.150000
Total energy: -580.968933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.968933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.165125 (E_RNA)
where:
Base-Base interactions energy: -425.293
where: short stacking energy: -162.262
Base-Backbone interact. energy: -0.006
local terms energy: -155.866453
where:
bonds (distance) C4'-P energy: -21.396
bonds (distance) P-C4' energy: -28.905
flat angles C4'-P-C4' energy: -31.444
flat angles P-C4'-P energy: -23.833
tors. eta vs tors. theta energy: -50.289
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -556.405259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.405259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.194289 (E_RNA)
where:
Base-Base interactions energy: -413.020
where: short stacking energy: -149.605
Base-Backbone interact. energy: -0.414
local terms energy: -144.723478
where:
bonds (distance) C4'-P energy: -24.566
bonds (distance) P-C4' energy: -21.894
flat angles C4'-P-C4' energy: -31.327
flat angles P-C4'-P energy: -19.904
tors. eta vs tors. theta energy: -47.032
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -524.246075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.246075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.610982 (E_RNA)
where:
Base-Base interactions energy: -394.752
where: short stacking energy: -150.937
Base-Backbone interact. energy: -0.827
local terms energy: -129.032134
where:
bonds (distance) C4'-P energy: -23.954
bonds (distance) P-C4' energy: -14.948
flat angles C4'-P-C4' energy: -29.971
flat angles P-C4'-P energy: -22.144
tors. eta vs tors. theta energy: -38.016
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: 9, replica: 8
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -548.155018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.155018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.659516 (E_RNA)
where:
Base-Base interactions energy: -418.556
where: short stacking energy: -155.983
Base-Backbone interact. energy: -0.281
local terms energy: -129.822111
where:
bonds (distance) C4'-P energy: -14.783
bonds (distance) P-C4' energy: -24.049
flat angles C4'-P-C4' energy: -22.938
flat angles P-C4'-P energy: -19.914
tors. eta vs tors. theta energy: -48.138
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: 10, replica: 7
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -486.735355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.735355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.999701 (E_RNA)
where:
Base-Base interactions energy: -356.479
where: short stacking energy: -131.678
Base-Backbone interact. energy: -0.954
local terms energy: -136.566798
where:
bonds (distance) C4'-P energy: -20.328
bonds (distance) P-C4' energy: -25.379
flat angles C4'-P-C4' energy: -28.724
flat angles P-C4'-P energy: -23.347
tors. eta vs tors. theta energy: -38.788
Dist. restrs. and SS energy: 7.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -615.326204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.326204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.606975 (E_RNA)
where:
Base-Base interactions energy: -442.064
where: short stacking energy: -173.297
Base-Backbone interact. energy: -0.281
local terms energy: -173.262531
where:
bonds (distance) C4'-P energy: -31.994
bonds (distance) P-C4' energy: -34.098
flat angles C4'-P-C4' energy: -31.792
flat angles P-C4'-P energy: -24.893
tors. eta vs tors. theta energy: -50.486
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -606.687702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.687702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.887743 (E_RNA)
where:
Base-Base interactions energy: -446.315
where: short stacking energy: -170.257
Base-Backbone interact. energy: -0.001
local terms energy: -160.783760
where:
bonds (distance) C4'-P energy: -26.476
bonds (distance) P-C4' energy: -25.084
flat angles C4'-P-C4' energy: -34.549
flat angles P-C4'-P energy: -26.130
tors. eta vs tors. theta energy: -48.544
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -592.230527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.230527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.719653 (E_RNA)
where:
Base-Base interactions energy: -434.820
where: short stacking energy: -166.137
Base-Backbone interact. energy: -0.007
local terms energy: -157.893110
where:
bonds (distance) C4'-P energy: -26.306
bonds (distance) P-C4' energy: -27.700
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -19.696
tors. eta vs tors. theta energy: -51.516
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: 4, replica: 1
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -590.128077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.128077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.505717 (E_RNA)
where:
Base-Base interactions energy: -429.483
where: short stacking energy: -164.391
Base-Backbone interact. energy: -1.043
local terms energy: -162.473958
where:
bonds (distance) C4'-P energy: -30.474
bonds (distance) P-C4' energy: -27.069
flat angles C4'-P-C4' energy: -32.796
flat angles P-C4'-P energy: -22.769
tors. eta vs tors. theta energy: -49.366
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.495 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -602.852976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.852976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.209677 (E_RNA)
where:
Base-Base interactions energy: -432.624
where: short stacking energy: -161.479
Base-Backbone interact. energy: 0.056
local terms energy: -170.642549
where:
bonds (distance) C4'-P energy: -26.770
bonds (distance) P-C4' energy: -30.767
flat angles C4'-P-C4' energy: -34.622
flat angles P-C4'-P energy: -27.876
tors. eta vs tors. theta energy: -50.607
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -580.600211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.600211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.892470 (E_RNA)
where:
Base-Base interactions energy: -433.780
where: short stacking energy: -166.724
Base-Backbone interact. energy: -0.044
local terms energy: -147.068514
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -19.894
flat angles C4'-P-C4' energy: -30.447
flat angles P-C4'-P energy: -24.947
tors. eta vs tors. theta energy: -50.075
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -568.611753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.611753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.336155 (E_RNA)
where:
Base-Base interactions energy: -424.236
where: short stacking energy: -162.636
Base-Backbone interact. energy: -0.305
local terms energy: -144.795354
where:
bonds (distance) C4'-P energy: -25.708
bonds (distance) P-C4' energy: -22.633
flat angles C4'-P-C4' energy: -27.958
flat angles P-C4'-P energy: -18.682
tors. eta vs tors. theta energy: -49.813
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -526.742665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.742665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.234894 (E_RNA)
where:
Base-Base interactions energy: -388.398
where: short stacking energy: -145.850
Base-Backbone interact. energy: -1.940
local terms energy: -136.896680
where:
bonds (distance) C4'-P energy: -18.199
bonds (distance) P-C4' energy: -26.610
flat angles C4'-P-C4' energy: -26.668
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -40.681
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: 9, replica: 8
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -550.451378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.451378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.647366 (E_RNA)
where:
Base-Base interactions energy: -410.700
where: short stacking energy: -158.766
Base-Backbone interact. energy: -0.048
local terms energy: -139.899801
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -20.773
flat angles C4'-P-C4' energy: -29.086
flat angles P-C4'-P energy: -21.986
tors. eta vs tors. theta energy: -44.453
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -511.972500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.972500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.474820 (E_RNA)
where:
Base-Base interactions energy: -395.606
where: short stacking energy: -137.301
Base-Backbone interact. energy: -2.070
local terms energy: -114.799169
where:
bonds (distance) C4'-P energy: -23.840
bonds (distance) P-C4' energy: -10.502
flat angles C4'-P-C4' energy: -31.648
flat angles P-C4'-P energy: -10.257
tors. eta vs tors. theta energy: -38.552
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: 1, replica: 3
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -612.084881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.084881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.263068 (E_RNA)
where:
Base-Base interactions energy: -446.545
where: short stacking energy: -170.060
Base-Backbone interact. energy: -0.002
local terms energy: -165.716705
where:
bonds (distance) C4'-P energy: -29.762
bonds (distance) P-C4' energy: -25.661
flat angles C4'-P-C4' energy: -35.203
flat angles P-C4'-P energy: -22.813
tors. eta vs tors. theta energy: -52.278
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -613.566746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.566746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.725488 (E_RNA)
where:
Base-Base interactions energy: -447.367
where: short stacking energy: -171.425
Base-Backbone interact. energy: -0.122
local terms energy: -166.236061
where:
bonds (distance) C4'-P energy: -28.491
bonds (distance) P-C4' energy: -31.506
flat angles C4'-P-C4' energy: -32.082
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -51.200
Dist. restrs. and SS energy: 0.159 (S_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: 473
Temperature: 1.000000
Total energy: -609.556127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.556127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.735138 (E_RNA)
where:
Base-Base interactions energy: -447.549
where: short stacking energy: -172.338
Base-Backbone interact. energy: -0.042
local terms energy: -162.144456
where:
bonds (distance) C4'-P energy: -25.407
bonds (distance) P-C4' energy: -31.925
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -22.916
tors. eta vs tors. theta energy: -51.327
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -592.248498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.248498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.623979 (E_RNA)
where:
Base-Base interactions energy: -431.906
where: short stacking energy: -165.331
Base-Backbone interact. energy: -0.002
local terms energy: -160.715484
where:
bonds (distance) C4'-P energy: -27.255
bonds (distance) P-C4' energy: -31.467
flat angles C4'-P-C4' energy: -30.653
flat angles P-C4'-P energy: -23.879
tors. eta vs tors. theta energy: -47.462
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: 5, replica: 5
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -586.549391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.549391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.770464 (E_RNA)
where:
Base-Base interactions energy: -433.278
where: short stacking energy: -167.915
Base-Backbone interact. energy: -0.124
local terms energy: -153.369281
where:
bonds (distance) C4'-P energy: -27.632
bonds (distance) P-C4' energy: -23.600
flat angles C4'-P-C4' energy: -27.583
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -49.917
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: 6, replica: 6
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -575.572280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.572280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.057528 (E_RNA)
where:
Base-Base interactions energy: -418.570
where: short stacking energy: -155.350
Base-Backbone interact. energy: -0.213
local terms energy: -157.274523
where:
bonds (distance) C4'-P energy: -30.367
bonds (distance) P-C4' energy: -25.885
flat angles C4'-P-C4' energy: -32.443
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -47.454
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -572.035323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.035323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.298505 (E_RNA)
where:
Base-Base interactions energy: -412.791
where: short stacking energy: -158.044
Base-Backbone interact. energy: -0.001
local terms energy: -159.506271
where:
bonds (distance) C4'-P energy: -24.659
bonds (distance) P-C4' energy: -33.470
flat angles C4'-P-C4' energy: -27.180
flat angles P-C4'-P energy: -27.762
tors. eta vs tors. theta energy: -46.436
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: 8, replica: 8
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -551.487043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.487043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.323076 (E_RNA)
where:
Base-Base interactions energy: -407.986
where: short stacking energy: -156.161
Base-Backbone interact. energy: -0.001
local terms energy: -144.336191
where:
bonds (distance) C4'-P energy: -17.665
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -33.002
flat angles P-C4'-P energy: -16.355
tors. eta vs tors. theta energy: -47.195
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: 4
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -515.223851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.223851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.352602 (E_RNA)
where:
Base-Base interactions energy: -380.299
where: short stacking energy: -135.957
Base-Backbone interact. energy: 0.846
local terms energy: -136.899584
where:
bonds (distance) C4'-P energy: -20.408
bonds (distance) P-C4' energy: -27.373
flat angles C4'-P-C4' energy: -24.529
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -42.338
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: 10, replica: 7
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -486.223941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.223941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.472836 (E_RNA)
where:
Base-Base interactions energy: -368.394
where: short stacking energy: -139.283
Base-Backbone interact. energy: -0.677
local terms energy: -119.402328
where:
bonds (distance) C4'-P energy: -18.724
bonds (distance) P-C4' energy: -19.175
flat angles C4'-P-C4' energy: -22.706
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -36.666
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: 1, replica: 10
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -617.361815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.361815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.779427 (E_RNA)
where:
Base-Base interactions energy: -443.603
where: short stacking energy: -172.789
Base-Backbone interact. energy: -0.003
local terms energy: -174.172871
where:
bonds (distance) C4'-P energy: -33.712
bonds (distance) P-C4' energy: -29.052
flat angles C4'-P-C4' energy: -34.417
flat angles P-C4'-P energy: -27.481
tors. eta vs tors. theta energy: -49.511
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -599.108096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.108096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.233865 (E_RNA)
where:
Base-Base interactions energy: -440.402
where: short stacking energy: -165.754
Base-Backbone interact. energy: -0.003
local terms energy: -158.829201
where:
bonds (distance) C4'-P energy: -24.602
bonds (distance) P-C4' energy: -29.726
flat angles C4'-P-C4' energy: -31.225
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -50.488
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -599.048501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.048501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.279666 (E_RNA)
where:
Base-Base interactions energy: -437.042
where: short stacking energy: -162.174
Base-Backbone interact. energy: -0.001
local terms energy: -162.237090
where:
bonds (distance) C4'-P energy: -23.750
bonds (distance) P-C4' energy: -29.878
flat angles C4'-P-C4' energy: -32.249
flat angles P-C4'-P energy: -26.891
tors. eta vs tors. theta energy: -49.470
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: 4, replica: 9
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -590.390224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.390224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.766284 (E_RNA)
where:
Base-Base interactions energy: -435.058
where: short stacking energy: -160.023
Base-Backbone interact. energy: -0.007
local terms energy: -155.898094
where:
bonds (distance) C4'-P energy: -24.533
bonds (distance) P-C4' energy: -26.264
flat angles C4'-P-C4' energy: -30.364
flat angles P-C4'-P energy: -27.976
tors. eta vs tors. theta energy: -46.761
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -590.406698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.406698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.914375 (E_RNA)
where:
Base-Base interactions energy: -448.874
where: short stacking energy: -168.832
Base-Backbone interact. energy: -0.001
local terms energy: -142.039205
where:
bonds (distance) C4'-P energy: -23.142
bonds (distance) P-C4' energy: -17.369
flat angles C4'-P-C4' energy: -30.046
flat angles P-C4'-P energy: -21.959
tors. eta vs tors. theta energy: -49.523
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -578.860678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.860678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.168606 (E_RNA)
where:
Base-Base interactions energy: -428.890
where: short stacking energy: -165.054
Base-Backbone interact. energy: -0.001
local terms energy: -150.277233
where:
bonds (distance) C4'-P energy: -25.779
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -26.589
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -50.054
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: 7, replica: 2
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -580.393060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.393060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.479051 (E_RNA)
where:
Base-Base interactions energy: -433.499
where: short stacking energy: -165.443
Base-Backbone interact. energy: -0.002
local terms energy: -146.978746
where:
bonds (distance) C4'-P energy: -26.399
bonds (distance) P-C4' energy: -20.694
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -20.421
tors. eta vs tors. theta energy: -48.345
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -563.501587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.501587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.977797 (E_RNA)
where:
Base-Base interactions energy: -412.687
where: short stacking energy: -159.691
Base-Backbone interact. energy: -0.294
local terms energy: -150.996737
where:
bonds (distance) C4'-P energy: -26.799
bonds (distance) P-C4' energy: -27.087
flat angles C4'-P-C4' energy: -30.352
flat angles P-C4'-P energy: -17.846
tors. eta vs tors. theta energy: -48.914
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: 9, replica: 4
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -519.035695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.035695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.474075 (E_RNA)
where:
Base-Base interactions energy: -392.391
where: short stacking energy: -141.787
Base-Backbone interact. energy: -1.386
local terms energy: -126.697287
where:
bonds (distance) C4'-P energy: -19.524
bonds (distance) P-C4' energy: -16.583
flat angles C4'-P-C4' energy: -28.469
flat angles P-C4'-P energy: -22.029
tors. eta vs tors. theta energy: -40.092
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: 10, replica: 7
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -499.235621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.235621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.610870 (E_RNA)
where:
Base-Base interactions energy: -374.317
where: short stacking energy: -138.506
Base-Backbone interact. energy: 2.827
local terms energy: -131.121353
where:
bonds (distance) C4'-P energy: -16.128
bonds (distance) P-C4' energy: -25.638
flat angles C4'-P-C4' energy: -27.466
flat angles P-C4'-P energy: -22.106
tors. eta vs tors. theta energy: -39.783
Dist. restrs. and SS energy: 3.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -629.213250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.213250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.397296 (E_RNA)
where:
Base-Base interactions energy: -461.939
where: short stacking energy: -177.095
Base-Backbone interact. energy: -0.001
local terms energy: -167.457393
where:
bonds (distance) C4'-P energy: -31.069
bonds (distance) P-C4' energy: -30.129
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -24.918
tors. eta vs tors. theta energy: -48.553
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -611.230766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.230766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.530054 (E_RNA)
where:
Base-Base interactions energy: -446.322
where: short stacking energy: -173.542
Base-Backbone interact. energy: -0.000
local terms energy: -165.207589
where:
bonds (distance) C4'-P energy: -28.433
bonds (distance) P-C4' energy: -28.804
flat angles C4'-P-C4' energy: -32.903
flat angles P-C4'-P energy: -26.155
tors. eta vs tors. theta energy: -48.913
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: 3, replica: 3
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -598.684500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.684500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.746332 (E_RNA)
where:
Base-Base interactions energy: -447.648
where: short stacking energy: -168.941
Base-Backbone interact. energy: -0.000
local terms energy: -151.097958
where:
bonds (distance) C4'-P energy: -26.660
bonds (distance) P-C4' energy: -22.415
flat angles C4'-P-C4' energy: -29.732
flat angles P-C4'-P energy: -22.377
tors. eta vs tors. theta energy: -49.915
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -594.848109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.848109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.187239 (E_RNA)
where:
Base-Base interactions energy: -434.851
where: short stacking energy: -169.337
Base-Backbone interact. energy: -0.322
local terms energy: -160.014031
where:
bonds (distance) C4'-P energy: -23.894
bonds (distance) P-C4' energy: -31.047
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -22.860
tors. eta vs tors. theta energy: -49.854
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -586.369297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.369297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.830925 (E_RNA)
where:
Base-Base interactions energy: -428.819
where: short stacking energy: -167.113
Base-Backbone interact. energy: -0.041
local terms energy: -157.970587
where:
bonds (distance) C4'-P energy: -19.799
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -31.273
flat angles P-C4'-P energy: -26.150
tors. eta vs tors. theta energy: -52.320
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -586.344651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.344651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.495225 (E_RNA)
where:
Base-Base interactions energy: -423.559
where: short stacking energy: -164.479
Base-Backbone interact. energy: -0.174
local terms energy: -162.761630
where:
bonds (distance) C4'-P energy: -24.301
bonds (distance) P-C4' energy: -28.385
flat angles C4'-P-C4' energy: -32.858
flat angles P-C4'-P energy: -26.018
tors. eta vs tors. theta energy: -51.200
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -574.840210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.840210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.530834 (E_RNA)
where:
Base-Base interactions energy: -417.666
where: short stacking energy: -151.849
Base-Backbone interact. energy: -0.299
local terms energy: -157.566257
where:
bonds (distance) C4'-P energy: -29.979
bonds (distance) P-C4' energy: -26.305
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -22.931
tors. eta vs tors. theta energy: -47.560
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: 4
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -524.853738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.853738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.030851 (E_RNA)
where:
Base-Base interactions energy: -385.012
where: short stacking energy: -144.068
Base-Backbone interact. energy: -1.755
local terms energy: -139.263633
where:
bonds (distance) C4'-P energy: -23.419
bonds (distance) P-C4' energy: -26.776
flat angles C4'-P-C4' energy: -29.072
flat angles P-C4'-P energy: -20.201
tors. eta vs tors. theta energy: -39.796
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: 8
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -545.757003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.757003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.577841 (E_RNA)
where:
Base-Base interactions energy: -406.908
where: short stacking energy: -152.288
Base-Backbone interact. energy: -0.011
local terms energy: -139.658689
where:
bonds (distance) C4'-P energy: -17.415
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -27.536
flat angles P-C4'-P energy: -20.897
tors. eta vs tors. theta energy: -45.491
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -488.657545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.657545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.421368 (E_RNA)
where:
Base-Base interactions energy: -369.134
where: short stacking energy: -132.534
Base-Backbone interact. energy: -1.121
local terms energy: -122.167144
where:
bonds (distance) C4'-P energy: -19.479
bonds (distance) P-C4' energy: -23.113
flat angles C4'-P-C4' energy: -20.694
flat angles P-C4'-P energy: -20.525
tors. eta vs tors. theta energy: -38.356
Dist. restrs. and SS energy: 3.764 (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: 1
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -609.513074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.513074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.870067 (E_RNA)
where:
Base-Base interactions energy: -449.207
where: short stacking energy: -173.087
Base-Backbone interact. energy: -0.000
local terms energy: -160.662914
where:
bonds (distance) C4'-P energy: -25.727
bonds (distance) P-C4' energy: -24.640
flat angles C4'-P-C4' energy: -34.077
flat angles P-C4'-P energy: -25.285
tors. eta vs tors. theta energy: -50.935
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -612.925414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.925414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.196027 (E_RNA)
where:
Base-Base interactions energy: -449.231
where: short stacking energy: -170.580
Base-Backbone interact. energy: -0.045
local terms energy: -163.920171
where:
bonds (distance) C4'-P energy: -30.259
bonds (distance) P-C4' energy: -26.431
flat angles C4'-P-C4' energy: -32.159
flat angles P-C4'-P energy: -26.103
tors. eta vs tors. theta energy: -48.968
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -601.616677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.616677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.784361 (E_RNA)
where:
Base-Base interactions energy: -442.028
where: short stacking energy: -168.343
Base-Backbone interact. energy: -0.000
local terms energy: -159.755808
where:
bonds (distance) C4'-P energy: -30.213
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -23.543
tors. eta vs tors. theta energy: -49.979
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -594.974309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.974309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.155740 (E_RNA)
where:
Base-Base interactions energy: -437.820
where: short stacking energy: -165.166
Base-Backbone interact. energy: -0.001
local terms energy: -157.334468
where:
bonds (distance) C4'-P energy: -28.028
bonds (distance) P-C4' energy: -28.566
flat angles C4'-P-C4' energy: -28.638
flat angles P-C4'-P energy: -20.386
tors. eta vs tors. theta energy: -51.715
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -587.644372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.644372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.847886 (E_RNA)
where:
Base-Base interactions energy: -438.704
where: short stacking energy: -163.420
Base-Backbone interact. energy: -0.000
local terms energy: -149.143785
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -23.824
flat angles C4'-P-C4' energy: -29.565
flat angles P-C4'-P energy: -23.780
tors. eta vs tors. theta energy: -48.037
Dist. restrs. and SS energy: 0.204 (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: 9
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -583.414385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.414385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.139533 (E_RNA)
where:
Base-Base interactions energy: -418.219
where: short stacking energy: -155.175
Base-Backbone interact. energy: -0.004
local terms energy: -165.917365
where:
bonds (distance) C4'-P energy: -33.009
bonds (distance) P-C4' energy: -28.376
flat angles C4'-P-C4' energy: -30.022
flat angles P-C4'-P energy: -23.582
tors. eta vs tors. theta energy: -50.928
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: 5
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -565.128708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.128708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.365631 (E_RNA)
where:
Base-Base interactions energy: -419.845
where: short stacking energy: -158.949
Base-Backbone interact. energy: -0.001
local terms energy: -145.519419
where:
bonds (distance) C4'-P energy: -22.153
bonds (distance) P-C4' energy: -27.469
flat angles C4'-P-C4' energy: -31.834
flat angles P-C4'-P energy: -17.341
tors. eta vs tors. theta energy: -46.722
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: 8, replica: 4
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -525.030552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.030552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.575900 (E_RNA)
where:
Base-Base interactions energy: -390.443
where: short stacking energy: -145.320
Base-Backbone interact. energy: 2.268
local terms energy: -137.400686
where:
bonds (distance) C4'-P energy: -23.047
bonds (distance) P-C4' energy: -25.042
flat angles C4'-P-C4' energy: -29.163
flat angles P-C4'-P energy: -20.373
tors. eta vs tors. theta energy: -39.775
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: 9, replica: 8
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -550.127518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.127518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.555613 (E_RNA)
where:
Base-Base interactions energy: -413.767
where: short stacking energy: -153.032
Base-Backbone interact. energy: -0.173
local terms energy: -136.615429
where:
bonds (distance) C4'-P energy: -18.493
bonds (distance) P-C4' energy: -21.566
flat angles C4'-P-C4' energy: -30.265
flat angles P-C4'-P energy: -17.130
tors. eta vs tors. theta energy: -49.161
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: 10, replica: 7
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -497.317269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.317269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.929611 (E_RNA)
where:
Base-Base interactions energy: -388.389
where: short stacking energy: -141.444
Base-Backbone interact. energy: 5.745
local terms energy: -118.286494
where:
bonds (distance) C4'-P energy: -15.078
bonds (distance) P-C4' energy: -16.716
flat angles C4'-P-C4' energy: -27.709
flat angles P-C4'-P energy: -18.676
tors. eta vs tors. theta energy: -40.107
Dist. restrs. and SS energy: 3.612 (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: 1
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -604.550489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.550489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.635283 (E_RNA)
where:
Base-Base interactions energy: -443.723
where: short stacking energy: -167.937
Base-Backbone interact. energy: -0.001
local terms energy: -160.911033
where:
bonds (distance) C4'-P energy: -29.463
bonds (distance) P-C4' energy: -28.120
flat angles C4'-P-C4' energy: -30.702
flat angles P-C4'-P energy: -25.039
tors. eta vs tors. theta energy: -47.586
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -603.807997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.807997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.125456 (E_RNA)
where:
Base-Base interactions energy: -447.272
where: short stacking energy: -177.090
Base-Backbone interact. energy: -0.001
local terms energy: -157.619563
where:
bonds (distance) C4'-P energy: -26.403
bonds (distance) P-C4' energy: -23.458
flat angles C4'-P-C4' energy: -32.132
flat angles P-C4'-P energy: -25.687
tors. eta vs tors. theta energy: -49.939
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -601.190431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.190431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.350536 (E_RNA)
where:
Base-Base interactions energy: -443.354
where: short stacking energy: -171.494
Base-Backbone interact. energy: -0.000
local terms energy: -157.996491
where:
bonds (distance) C4'-P energy: -30.026
bonds (distance) P-C4' energy: -21.108
flat angles C4'-P-C4' energy: -30.350
flat angles P-C4'-P energy: -26.556
tors. eta vs tors. theta energy: -49.958
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -585.220599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.220599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.410188 (E_RNA)
where:
Base-Base interactions energy: -439.399
where: short stacking energy: -171.392
Base-Backbone interact. energy: -0.338
local terms energy: -145.673346
where:
bonds (distance) C4'-P energy: -24.169
bonds (distance) P-C4' energy: -20.156
flat angles C4'-P-C4' energy: -29.840
flat angles P-C4'-P energy: -20.455
tors. eta vs tors. theta energy: -51.053
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -586.052995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.052995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.336016 (E_RNA)
where:
Base-Base interactions energy: -432.815
where: short stacking energy: -168.858
Base-Backbone interact. energy: -0.001
local terms energy: -153.520819
where:
bonds (distance) C4'-P energy: -24.527
bonds (distance) P-C4' energy: -25.939
flat angles C4'-P-C4' energy: -30.422
flat angles P-C4'-P energy: -22.719
tors. eta vs tors. theta energy: -49.914
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: 6, replica: 9
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -584.132417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.132417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.536453 (E_RNA)
where:
Base-Base interactions energy: -428.918
where: short stacking energy: -161.404
Base-Backbone interact. energy: -0.000
local terms energy: -155.618729
where:
bonds (distance) C4'-P energy: -27.516
bonds (distance) P-C4' energy: -28.203
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -18.820
tors. eta vs tors. theta energy: -49.906
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -554.603348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.603348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.855809 (E_RNA)
where:
Base-Base interactions energy: -405.213
where: short stacking energy: -154.188
Base-Backbone interact. energy: -1.237
local terms energy: -148.406338
where:
bonds (distance) C4'-P energy: -21.300
bonds (distance) P-C4' energy: -26.380
flat angles C4'-P-C4' energy: -28.694
flat angles P-C4'-P energy: -24.625
tors. eta vs tors. theta energy: -47.407
Dist. restrs. and SS energy: 0.252 (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: 477
Temperature: 1.250000
Total energy: -553.831403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.831403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.549864 (E_RNA)
where:
Base-Base interactions energy: -406.673
where: short stacking energy: -155.051
Base-Backbone interact. energy: -0.278
local terms energy: -147.598540
where:
bonds (distance) C4'-P energy: -21.557
bonds (distance) P-C4' energy: -27.843
flat angles C4'-P-C4' energy: -26.700
flat angles P-C4'-P energy: -25.160
tors. eta vs tors. theta energy: -46.338
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: 9, replica: 4
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -495.653064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.653064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.971705 (E_RNA)
where:
Base-Base interactions energy: -367.426
where: short stacking energy: -136.916
Base-Backbone interact. energy: -1.977
local terms energy: -130.567989
where:
bonds (distance) C4'-P energy: -18.452
bonds (distance) P-C4' energy: -24.362
flat angles C4'-P-C4' energy: -29.622
flat angles P-C4'-P energy: -18.905
tors. eta vs tors. theta energy: -39.227
Dist. restrs. and SS energy: 4.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -505.555574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.555574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.276690 (E_RNA)
where:
Base-Base interactions energy: -389.228
where: short stacking energy: -138.345
Base-Backbone interact. energy: -0.435
local terms energy: -116.613926
where:
bonds (distance) C4'-P energy: -24.950
bonds (distance) P-C4' energy: -18.824
flat angles C4'-P-C4' energy: -24.204
flat angles P-C4'-P energy: -14.558
tors. eta vs tors. theta energy: -34.078
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: 1, replica: 10
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -604.073902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.073902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.202117 (E_RNA)
where:
Base-Base interactions energy: -444.245
where: short stacking energy: -166.900
Base-Backbone interact. energy: -0.041
local terms energy: -161.061779
where:
bonds (distance) C4'-P energy: -26.089
bonds (distance) P-C4' energy: -24.512
flat angles C4'-P-C4' energy: -32.989
flat angles P-C4'-P energy: -27.176
tors. eta vs tors. theta energy: -50.295
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -601.355340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.355340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.591741 (E_RNA)
where:
Base-Base interactions energy: -444.731
where: short stacking energy: -174.185
Base-Backbone interact. energy: -0.020
local terms energy: -156.840631
where:
bonds (distance) C4'-P energy: -25.691
bonds (distance) P-C4' energy: -27.634
flat angles C4'-P-C4' energy: -33.009
flat angles P-C4'-P energy: -19.237
tors. eta vs tors. theta energy: -51.270
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: 3, replica: 3
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -601.367396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.367396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.500939 (E_RNA)
where:
Base-Base interactions energy: -448.223
where: short stacking energy: -171.654
Base-Backbone interact. energy: -0.003
local terms energy: -153.274274
where:
bonds (distance) C4'-P energy: -24.619
bonds (distance) P-C4' energy: -24.365
flat angles C4'-P-C4' energy: -32.855
flat angles P-C4'-P energy: -20.591
tors. eta vs tors. theta energy: -50.844
Dist. restrs. and SS energy: 0.134 (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: 2
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -589.851719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.851719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.154548 (E_RNA)
where:
Base-Base interactions energy: -445.685
where: short stacking energy: -172.448
Base-Backbone interact. energy: -0.004
local terms energy: -144.465407
where:
bonds (distance) C4'-P energy: -23.420
bonds (distance) P-C4' energy: -23.480
flat angles C4'-P-C4' energy: -32.515
flat angles P-C4'-P energy: -17.049
tors. eta vs tors. theta energy: -48.002
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -599.376025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.376025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.541880 (E_RNA)
where:
Base-Base interactions energy: -438.313
where: short stacking energy: -167.556
Base-Backbone interact. energy: 0.811
local terms energy: -162.040301
where:
bonds (distance) C4'-P energy: -25.648
bonds (distance) P-C4' energy: -28.461
flat angles C4'-P-C4' energy: -34.269
flat angles P-C4'-P energy: -23.248
tors. eta vs tors. theta energy: -50.415
Dist. restrs. and SS energy: 0.166 (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: 6
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -591.918648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.918648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.449831 (E_RNA)
where:
Base-Base interactions energy: -430.901
where: short stacking energy: -168.100
Base-Backbone interact. energy: -0.041
local terms energy: -161.507690
where:
bonds (distance) C4'-P energy: -29.041
bonds (distance) P-C4' energy: -28.451
flat angles C4'-P-C4' energy: -28.315
flat angles P-C4'-P energy: -26.266
tors. eta vs tors. theta energy: -49.435
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: 5
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -573.031822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.031822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.787310 (E_RNA)
where:
Base-Base interactions energy: -421.075
where: short stacking energy: -159.934
Base-Backbone interact. energy: -0.005
local terms energy: -152.811537
where:
bonds (distance) C4'-P energy: -28.566
bonds (distance) P-C4' energy: -25.292
flat angles C4'-P-C4' energy: -30.181
flat angles P-C4'-P energy: -19.900
tors. eta vs tors. theta energy: -48.873
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -553.327146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.327146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.990469 (E_RNA)
where:
Base-Base interactions energy: -417.805
where: short stacking energy: -160.751
Base-Backbone interact. energy: -0.124
local terms energy: -136.061609
where:
bonds (distance) C4'-P energy: -20.608
bonds (distance) P-C4' energy: -21.500
flat angles C4'-P-C4' energy: -27.444
flat angles P-C4'-P energy: -17.986
tors. eta vs tors. theta energy: -48.523
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: 9, replica: 7
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -502.761349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.761349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.927035 (E_RNA)
where:
Base-Base interactions energy: -376.843
where: short stacking energy: -137.366
Base-Backbone interact. energy: 0.287
local terms energy: -127.370712
where:
bonds (distance) C4'-P energy: -19.736
bonds (distance) P-C4' energy: -20.042
flat angles C4'-P-C4' energy: -29.328
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -39.225
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: 4
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -516.799607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.799607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.532889 (E_RNA)
where:
Base-Base interactions energy: -389.695
where: short stacking energy: -146.576
Base-Backbone interact. energy: 3.800
local terms energy: -131.637590
where:
bonds (distance) C4'-P energy: -22.041
bonds (distance) P-C4' energy: -18.472
flat angles C4'-P-C4' energy: -28.175
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -41.000
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: 1, replica: 10
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -612.620068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.620068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.666800 (E_RNA)
where:
Base-Base interactions energy: -442.993
where: short stacking energy: -175.498
Base-Backbone interact. energy: -0.003
local terms energy: -170.409748
where:
bonds (distance) C4'-P energy: -29.825
bonds (distance) P-C4' energy: -33.995
flat angles C4'-P-C4' energy: -33.353
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -49.727
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -602.682056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.682056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.009445 (E_RNA)
where:
Base-Base interactions energy: -438.690
where: short stacking energy: -167.827
Base-Backbone interact. energy: -0.002
local terms energy: -164.317218
where:
bonds (distance) C4'-P energy: -29.270
bonds (distance) P-C4' energy: -34.195
flat angles C4'-P-C4' energy: -31.938
flat angles P-C4'-P energy: -18.383
tors. eta vs tors. theta energy: -50.532
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -599.317347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.317347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.711383 (E_RNA)
where:
Base-Base interactions energy: -451.071
where: short stacking energy: -173.516
Base-Backbone interact. energy: -0.005
local terms energy: -148.635497
where:
bonds (distance) C4'-P energy: -21.022
bonds (distance) P-C4' energy: -24.761
flat angles C4'-P-C4' energy: -32.879
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -51.272
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -598.444365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.444365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.554788 (E_RNA)
where:
Base-Base interactions energy: -445.081
where: short stacking energy: -168.400
Base-Backbone interact. energy: -0.122
local terms energy: -154.142113
where:
bonds (distance) C4'-P energy: -26.446
bonds (distance) P-C4' energy: -25.039
flat angles C4'-P-C4' energy: -28.840
flat angles P-C4'-P energy: -23.927
tors. eta vs tors. theta energy: -49.890
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -580.416957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.416957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.696630 (E_RNA)
where:
Base-Base interactions energy: -425.433
where: short stacking energy: -162.412
Base-Backbone interact. energy: -0.003
local terms energy: -155.260445
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -31.363
flat angles C4'-P-C4' energy: -31.539
flat angles P-C4'-P energy: -19.043
tors. eta vs tors. theta energy: -50.335
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -591.000951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.000951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.117094 (E_RNA)
where:
Base-Base interactions energy: -429.683
where: short stacking energy: -160.834
Base-Backbone interact. energy: -0.001
local terms energy: -161.432325
where:
bonds (distance) C4'-P energy: -24.467
bonds (distance) P-C4' energy: -30.388
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -25.844
tors. eta vs tors. theta energy: -50.999
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -571.649765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.649765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.147945 (E_RNA)
where:
Base-Base interactions energy: -422.188
where: short stacking energy: -162.992
Base-Backbone interact. energy: -0.240
local terms energy: -151.069114
where:
bonds (distance) C4'-P energy: -29.472
bonds (distance) P-C4' energy: -20.887
flat angles C4'-P-C4' energy: -29.973
flat angles P-C4'-P energy: -19.314
tors. eta vs tors. theta energy: -51.424
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -547.763209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.763209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.072873 (E_RNA)
where:
Base-Base interactions energy: -416.908
where: short stacking energy: -154.288
Base-Backbone interact. energy: -0.010
local terms energy: -131.155187
where:
bonds (distance) C4'-P energy: -21.693
bonds (distance) P-C4' energy: -14.233
flat angles C4'-P-C4' energy: -25.702
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -46.495
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: 9, replica: 7
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -529.149669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.149669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.064118 (E_RNA)
where:
Base-Base interactions energy: -400.360
where: short stacking energy: -150.136
Base-Backbone interact. energy: -0.214
local terms energy: -129.490032
where:
bonds (distance) C4'-P energy: -27.469
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -18.781
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -35.104
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: 10, replica: 4
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -523.524504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.524504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.314974 (E_RNA)
where:
Base-Base interactions energy: -397.413
where: short stacking energy: -152.415
Base-Backbone interact. energy: 0.703
local terms energy: -127.605050
where:
bonds (distance) C4'-P energy: -18.465
bonds (distance) P-C4' energy: -23.480
flat angles C4'-P-C4' energy: -28.984
flat angles P-C4'-P energy: -16.226
tors. eta vs tors. theta energy: -40.449
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: 1, replica: 10
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -609.035681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.035681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.195891 (E_RNA)
where:
Base-Base interactions energy: -438.450
where: short stacking energy: -165.833
Base-Backbone interact. energy: -0.000
local terms energy: -172.542655
where:
bonds (distance) C4'-P energy: -28.148
bonds (distance) P-C4' energy: -32.506
flat angles C4'-P-C4' energy: -34.004
flat angles P-C4'-P energy: -27.098
tors. eta vs tors. theta energy: -50.786
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.797 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -611.384875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.384875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.492990 (E_RNA)
where:
Base-Base interactions energy: -454.017
where: short stacking energy: -172.428
Base-Backbone interact. energy: -0.000
local terms energy: -157.475921
where:
bonds (distance) C4'-P energy: -24.052
bonds (distance) P-C4' energy: -26.975
flat angles C4'-P-C4' energy: -30.389
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -51.578
Dist. restrs. and SS energy: 0.108 (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: 1
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -599.042036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.042036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.291449 (E_RNA)
where:
Base-Base interactions energy: -443.872
where: short stacking energy: -165.258
Base-Backbone interact. energy: -0.030
local terms energy: -155.389435
where:
bonds (distance) C4'-P energy: -22.977
bonds (distance) P-C4' energy: -28.646
flat angles C4'-P-C4' energy: -30.565
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -50.842
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -590.380618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.380618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.883117 (E_RNA)
where:
Base-Base interactions energy: -430.708
where: short stacking energy: -164.600
Base-Backbone interact. energy: -0.459
local terms energy: -159.716520
where:
bonds (distance) C4'-P energy: -26.015
bonds (distance) P-C4' energy: -29.312
flat angles C4'-P-C4' energy: -30.139
flat angles P-C4'-P energy: -25.366
tors. eta vs tors. theta energy: -48.885
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: 5, replica: 6
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -581.257149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.257149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.438543 (E_RNA)
where:
Base-Base interactions energy: -423.069
where: short stacking energy: -162.039
Base-Backbone interact. energy: -0.706
local terms energy: -157.662942
where:
bonds (distance) C4'-P energy: -29.852
bonds (distance) P-C4' energy: -26.947
flat angles C4'-P-C4' energy: -31.900
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -50.145
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -581.883387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.883387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.299094 (E_RNA)
where:
Base-Base interactions energy: -429.225
where: short stacking energy: -158.730
Base-Backbone interact. energy: -0.003
local terms energy: -153.071956
where:
bonds (distance) C4'-P energy: -22.924
bonds (distance) P-C4' energy: -28.674
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -46.452
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: 7, replica: 5
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -573.758018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.758018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.853211 (E_RNA)
where:
Base-Base interactions energy: -428.160
where: short stacking energy: -162.220
Base-Backbone interact. energy: -0.003
local terms energy: -145.690095
where:
bonds (distance) C4'-P energy: -15.966
bonds (distance) P-C4' energy: -31.658
flat angles C4'-P-C4' energy: -32.111
flat angles P-C4'-P energy: -18.158
tors. eta vs tors. theta energy: -47.798
Dist. restrs. and SS energy: 0.095 (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: 480
Temperature: 1.250000
Total energy: -553.275685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.275685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.862659 (E_RNA)
where:
Base-Base interactions energy: -404.389
where: short stacking energy: -154.833
Base-Backbone interact. energy: -0.043
local terms energy: -149.431249
where:
bonds (distance) C4'-P energy: -21.548
bonds (distance) P-C4' energy: -27.783
flat angles C4'-P-C4' energy: -28.785
flat angles P-C4'-P energy: -23.404
tors. eta vs tors. theta energy: -47.911
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: 9, replica: 4
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -513.106666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.106666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.548819 (E_RNA)
where:
Base-Base interactions energy: -393.565
where: short stacking energy: -140.250
Base-Backbone interact. energy: 0.540
local terms energy: -120.523676
where:
bonds (distance) C4'-P energy: -13.526
bonds (distance) P-C4' energy: -20.283
flat angles C4'-P-C4' energy: -26.830
flat angles P-C4'-P energy: -22.250
tors. eta vs tors. theta energy: -37.636
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: 10, replica: 7
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -501.685014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.685014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.407825 (E_RNA)
where:
Base-Base interactions energy: -374.048
where: short stacking energy: -144.796
Base-Backbone interact. energy: 0.620
local terms energy: -130.980277
where:
bonds (distance) C4'-P energy: -18.469
bonds (distance) P-C4' energy: -24.989
flat angles C4'-P-C4' energy: -26.280
flat angles P-C4'-P energy: -21.560
tors. eta vs tors. theta energy: -39.682
Dist. restrs. and SS energy: 2.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -610.340365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.340365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.397108 (E_RNA)
where:
Base-Base interactions energy: -448.368
where: short stacking energy: -169.043
Base-Backbone interact. energy: -0.240
local terms energy: -161.903575
where:
bonds (distance) C4'-P energy: -24.888
bonds (distance) P-C4' energy: -31.032
flat angles C4'-P-C4' energy: -32.813
flat angles P-C4'-P energy: -24.542
tors. eta vs tors. theta energy: -48.628
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -608.239087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.239087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.576438 (E_RNA)
where:
Base-Base interactions energy: -443.491
where: short stacking energy: -170.853
Base-Backbone interact. energy: -0.006
local terms energy: -165.079469
where:
bonds (distance) C4'-P energy: -30.230
bonds (distance) P-C4' energy: -27.976
flat angles C4'-P-C4' energy: -32.355
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -51.145
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -600.643156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.643156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.967636 (E_RNA)
where:
Base-Base interactions energy: -435.431
where: short stacking energy: -167.355
Base-Backbone interact. energy: -0.002
local terms energy: -165.535063
where:
bonds (distance) C4'-P energy: -25.462
bonds (distance) P-C4' energy: -27.492
flat angles C4'-P-C4' energy: -35.433
flat angles P-C4'-P energy: -23.481
tors. eta vs tors. theta energy: -53.667
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -588.868675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.868675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.305760 (E_RNA)
where:
Base-Base interactions energy: -433.341
where: short stacking energy: -165.638
Base-Backbone interact. energy: -0.005
local terms energy: -156.486289
where:
bonds (distance) C4'-P energy: -30.086
bonds (distance) P-C4' energy: -25.895
flat angles C4'-P-C4' energy: -30.736
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -48.741
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -581.844879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.844879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.072505 (E_RNA)
where:
Base-Base interactions energy: -428.618
where: short stacking energy: -160.668
Base-Backbone interact. energy: -0.000
local terms energy: -153.790582
where:
bonds (distance) C4'-P energy: -24.880
bonds (distance) P-C4' energy: -23.093
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -24.429
tors. eta vs tors. theta energy: -48.875
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -577.165826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.165826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.485687 (E_RNA)
where:
Base-Base interactions energy: -423.008
where: short stacking energy: -160.528
Base-Backbone interact. energy: -0.002
local terms energy: -154.476160
where:
bonds (distance) C4'-P energy: -23.034
bonds (distance) P-C4' energy: -29.070
flat angles C4'-P-C4' energy: -28.606
flat angles P-C4'-P energy: -26.149
tors. eta vs tors. theta energy: -47.616
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -570.360716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.360716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.559488 (E_RNA)
where:
Base-Base interactions energy: -422.187
where: short stacking energy: -161.667
Base-Backbone interact. energy: -0.044
local terms energy: -148.328729
where:
bonds (distance) C4'-P energy: -19.888
bonds (distance) P-C4' energy: -27.157
flat angles C4'-P-C4' energy: -32.143
flat angles P-C4'-P energy: -20.440
tors. eta vs tors. theta energy: -48.701
Dist. restrs. and SS energy: 0.199 (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: 8
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -571.071474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.071474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.491720 (E_RNA)
where:
Base-Base interactions energy: -429.375
where: short stacking energy: -159.150
Base-Backbone interact. energy: -0.289
local terms energy: -141.827412
where:
bonds (distance) C4'-P energy: -24.219
bonds (distance) P-C4' energy: -15.557
flat angles C4'-P-C4' energy: -31.677
flat angles P-C4'-P energy: -21.802
tors. eta vs tors. theta energy: -48.572
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: 9, replica: 4
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -515.618169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.618169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.279946 (E_RNA)
where:
Base-Base interactions energy: -391.792
where: short stacking energy: -147.796
Base-Backbone interact. energy: 5.824
local terms energy: -130.311853
where:
bonds (distance) C4'-P energy: -17.658
bonds (distance) P-C4' energy: -25.943
flat angles C4'-P-C4' energy: -33.246
flat angles P-C4'-P energy: -13.135
tors. eta vs tors. theta energy: -40.330
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: 10, replica: 7
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -515.986415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.986415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.509224 (E_RNA)
where:
Base-Base interactions energy: -396.749
where: short stacking energy: -145.013
Base-Backbone interact. energy: 2.317
local terms energy: -122.077610
where:
bonds (distance) C4'-P energy: -15.321
bonds (distance) P-C4' energy: -20.573
flat angles C4'-P-C4' energy: -27.824
flat angles P-C4'-P energy: -21.478
tors. eta vs tors. theta energy: -36.883
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: 10
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -613.424710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.424710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.723894 (E_RNA)
where:
Base-Base interactions energy: -447.930
where: short stacking energy: -170.649
Base-Backbone interact. energy: -0.000
local terms energy: -165.793404
where:
bonds (distance) C4'-P energy: -27.977
bonds (distance) P-C4' energy: -28.172
flat angles C4'-P-C4' energy: -35.771
flat angles P-C4'-P energy: -22.794
tors. eta vs tors. theta energy: -51.079
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: 2, replica: 3
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -605.071054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.071054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.155217 (E_RNA)
where:
Base-Base interactions energy: -441.733
where: short stacking energy: -167.903
Base-Backbone interact. energy: -0.003
local terms energy: -163.419733
where:
bonds (distance) C4'-P energy: -28.602
bonds (distance) P-C4' energy: -25.865
flat angles C4'-P-C4' energy: -32.594
flat angles P-C4'-P energy: -27.296
tors. eta vs tors. theta energy: -49.063
Dist. restrs. and SS energy: 0.084 (S_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: 482
Temperature: 1.000000
Total energy: -594.878399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.878399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.234239 (E_RNA)
where:
Base-Base interactions energy: -442.249
where: short stacking energy: -170.669
Base-Backbone interact. energy: -0.001
local terms energy: -152.984589
where:
bonds (distance) C4'-P energy: -24.168
bonds (distance) P-C4' energy: -25.176
flat angles C4'-P-C4' energy: -33.833
flat angles P-C4'-P energy: -20.164
tors. eta vs tors. theta energy: -49.644
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -593.791565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.791565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.420986 (E_RNA)
where:
Base-Base interactions energy: -437.883
where: short stacking energy: -164.523
Base-Backbone interact. energy: -0.001
local terms energy: -156.537021
where:
bonds (distance) C4'-P energy: -22.958
bonds (distance) P-C4' energy: -27.985
flat angles C4'-P-C4' energy: -31.537
flat angles P-C4'-P energy: -24.110
tors. eta vs tors. theta energy: -49.947
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -586.325722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.325722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.975374 (E_RNA)
where:
Base-Base interactions energy: -426.092
where: short stacking energy: -167.705
Base-Backbone interact. energy: -0.044
local terms energy: -160.839154
where:
bonds (distance) C4'-P energy: -21.649
bonds (distance) P-C4' energy: -33.041
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -25.621
tors. eta vs tors. theta energy: -48.789
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: 6, replica: 6
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -579.841206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.841206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.138186 (E_RNA)
where:
Base-Base interactions energy: -434.847
where: short stacking energy: -166.105
Base-Backbone interact. energy: -0.001
local terms energy: -145.290857
where:
bonds (distance) C4'-P energy: -26.277
bonds (distance) P-C4' energy: -17.448
flat angles C4'-P-C4' energy: -28.198
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -47.996
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -574.514846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.514846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.782789 (E_RNA)
where:
Base-Base interactions energy: -422.141
where: short stacking energy: -165.128
Base-Backbone interact. energy: -0.608
local terms energy: -152.034660
where:
bonds (distance) C4'-P energy: -30.291
bonds (distance) P-C4' energy: -27.823
flat angles C4'-P-C4' energy: -25.498
flat angles P-C4'-P energy: -20.138
tors. eta vs tors. theta energy: -48.284
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: 8, replica: 8
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -559.980960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.980960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.072285 (E_RNA)
where:
Base-Base interactions energy: -424.012
where: short stacking energy: -161.032
Base-Backbone interact. energy: -0.042
local terms energy: -136.018531
where:
bonds (distance) C4'-P energy: -23.674
bonds (distance) P-C4' energy: -17.246
flat angles C4'-P-C4' energy: -26.644
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: -46.675
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -528.959009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.959009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.525445 (E_RNA)
where:
Base-Base interactions energy: -398.197
where: short stacking energy: -147.706
Base-Backbone interact. energy: 0.642
local terms energy: -131.971098
where:
bonds (distance) C4'-P energy: -14.768
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -28.974
flat angles P-C4'-P energy: -21.936
tors. eta vs tors. theta energy: -39.644
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -512.556098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.556098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.355500 (E_RNA)
where:
Base-Base interactions energy: -390.041
where: short stacking energy: -143.195
Base-Backbone interact. energy: 3.208
local terms energy: -126.522437
where:
bonds (distance) C4'-P energy: -23.451
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -24.783
flat angles P-C4'-P energy: -13.477
tors. eta vs tors. theta energy: -37.792
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -617.254367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.254367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.683366 (E_RNA)
where:
Base-Base interactions energy: -443.058
where: short stacking energy: -170.080
Base-Backbone interact. energy: -0.000
local terms energy: -174.625001
where:
bonds (distance) C4'-P energy: -24.919
bonds (distance) P-C4' energy: -35.391
flat angles C4'-P-C4' energy: -35.555
flat angles P-C4'-P energy: -27.580
tors. eta vs tors. theta energy: -51.181
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: 2, replica: 3
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -613.975892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.975892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.118544 (E_RNA)
where:
Base-Base interactions energy: -443.210
where: short stacking energy: -164.564
Base-Backbone interact. energy: -0.001
local terms energy: -170.907506
where:
bonds (distance) C4'-P energy: -30.094
bonds (distance) P-C4' energy: -30.809
flat angles C4'-P-C4' energy: -35.987
flat angles P-C4'-P energy: -22.887
tors. eta vs tors. theta energy: -51.130
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -603.039043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.039043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.273423 (E_RNA)
where:
Base-Base interactions energy: -434.362
where: short stacking energy: -163.908
Base-Backbone interact. energy: -0.001
local terms energy: -168.910272
where:
bonds (distance) C4'-P energy: -27.605
bonds (distance) P-C4' energy: -32.021
flat angles C4'-P-C4' energy: -32.471
flat angles P-C4'-P energy: -25.726
tors. eta vs tors. theta energy: -51.086
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -589.098287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.098287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.488484 (E_RNA)
where:
Base-Base interactions energy: -441.082
where: short stacking energy: -168.841
Base-Backbone interact. energy: -0.001
local terms energy: -148.405034
where:
bonds (distance) C4'-P energy: -19.024
bonds (distance) P-C4' energy: -24.955
flat angles C4'-P-C4' energy: -31.780
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -49.250
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: 5, replica: 1
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -584.620754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.620754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.875946 (E_RNA)
where:
Base-Base interactions energy: -435.090
where: short stacking energy: -162.502
Base-Backbone interact. energy: -0.041
local terms energy: -149.745245
where:
bonds (distance) C4'-P energy: -22.376
bonds (distance) P-C4' energy: -30.066
flat angles C4'-P-C4' energy: -31.851
flat angles P-C4'-P energy: -17.868
tors. eta vs tors. theta energy: -47.584
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -568.265688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.265688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.780676 (E_RNA)
where:
Base-Base interactions energy: -425.440
where: short stacking energy: -163.090
Base-Backbone interact. energy: -0.002
local terms energy: -143.337935
where:
bonds (distance) C4'-P energy: -11.224
bonds (distance) P-C4' energy: -29.220
flat angles C4'-P-C4' energy: -33.100
flat angles P-C4'-P energy: -25.421
tors. eta vs tors. theta energy: -44.373
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: 5
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -573.338409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.338409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.796103 (E_RNA)
where:
Base-Base interactions energy: -425.203
where: short stacking energy: -161.171
Base-Backbone interact. energy: -0.320
local terms energy: -148.273249
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -20.085
flat angles C4'-P-C4' energy: -28.992
flat angles P-C4'-P energy: -20.677
tors. eta vs tors. theta energy: -50.893
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: 8, replica: 8
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -557.831182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.831182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.179633 (E_RNA)
where:
Base-Base interactions energy: -416.964
where: short stacking energy: -158.455
Base-Backbone interact. energy: -0.004
local terms energy: -141.376286
where:
bonds (distance) C4'-P energy: -18.761
bonds (distance) P-C4' energy: -25.026
flat angles C4'-P-C4' energy: -29.468
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -47.085
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -506.644357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.644357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.450902 (E_RNA)
where:
Base-Base interactions energy: -387.425
where: short stacking energy: -137.141
Base-Backbone interact. energy: 0.693
local terms energy: -120.719106
where:
bonds (distance) C4'-P energy: -16.522
bonds (distance) P-C4' energy: -20.516
flat angles C4'-P-C4' energy: -25.746
flat angles P-C4'-P energy: -19.654
tors. eta vs tors. theta energy: -38.280
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -509.353588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.353588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.635934 (E_RNA)
where:
Base-Base interactions energy: -389.775
where: short stacking energy: -148.402
Base-Backbone interact. energy: 0.081
local terms energy: -120.941556
where:
bonds (distance) C4'-P energy: -18.969
bonds (distance) P-C4' energy: -16.482
flat angles C4'-P-C4' energy: -29.535
flat angles P-C4'-P energy: -17.662
tors. eta vs tors. theta energy: -38.294
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: 3
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -615.129216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.129216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.423752 (E_RNA)
where:
Base-Base interactions energy: -448.345
where: short stacking energy: -169.722
Base-Backbone interact. energy: -0.082
local terms energy: -166.996682
where:
bonds (distance) C4'-P energy: -25.691
bonds (distance) P-C4' energy: -30.726
flat angles C4'-P-C4' energy: -34.741
flat angles P-C4'-P energy: -24.726
tors. eta vs tors. theta energy: -51.112
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -613.335809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.335809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.352535 (E_RNA)
where:
Base-Base interactions energy: -449.435
where: short stacking energy: -168.580
Base-Backbone interact. energy: -0.123
local terms energy: -163.794300
where:
bonds (distance) C4'-P energy: -25.580
bonds (distance) P-C4' energy: -27.539
flat angles C4'-P-C4' energy: -33.705
flat angles P-C4'-P energy: -26.893
tors. eta vs tors. theta energy: -50.077
Dist. restrs. and SS energy: 0.017 (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: 9
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -605.541040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.541040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.951760 (E_RNA)
where:
Base-Base interactions energy: -441.825
where: short stacking energy: -171.838
Base-Backbone interact. energy: -0.157
local terms energy: -164.083508
where:
bonds (distance) C4'-P energy: -29.780
bonds (distance) P-C4' energy: -29.726
flat angles C4'-P-C4' energy: -31.966
flat angles P-C4'-P energy: -21.312
tors. eta vs tors. theta energy: -51.300
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -597.522467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.522467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.780112 (E_RNA)
where:
Base-Base interactions energy: -439.292
where: short stacking energy: -167.803
Base-Backbone interact. energy: -0.041
local terms energy: -158.447261
where:
bonds (distance) C4'-P energy: -29.796
bonds (distance) P-C4' energy: -25.605
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -24.329
tors. eta vs tors. theta energy: -48.047
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -581.670620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.670620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.162830 (E_RNA)
where:
Base-Base interactions energy: -421.753
where: short stacking energy: -162.635
Base-Backbone interact. energy: -0.005
local terms energy: -160.404929
where:
bonds (distance) C4'-P energy: -28.092
bonds (distance) P-C4' energy: -25.963
flat angles C4'-P-C4' energy: -32.797
flat angles P-C4'-P energy: -25.217
tors. eta vs tors. theta energy: -48.336
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: 1
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -578.759275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.759275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.944160 (E_RNA)
where:
Base-Base interactions energy: -428.994
where: short stacking energy: -162.706
Base-Backbone interact. energy: -0.001
local terms energy: -149.949006
where:
bonds (distance) C4'-P energy: -23.701
bonds (distance) P-C4' energy: -23.190
flat angles C4'-P-C4' energy: -32.003
flat angles P-C4'-P energy: -26.171
tors. eta vs tors. theta energy: -44.884
Dist. restrs. and SS energy: 0.185 (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: 8
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -563.799767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.799767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.903247 (E_RNA)
where:
Base-Base interactions energy: -413.699
where: short stacking energy: -157.306
Base-Backbone interact. energy: -0.046
local terms energy: -150.158399
where:
bonds (distance) C4'-P energy: -26.479
bonds (distance) P-C4' energy: -28.592
flat angles C4'-P-C4' energy: -26.033
flat angles P-C4'-P energy: -22.887
tors. eta vs tors. theta energy: -46.167
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -569.843423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.843423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.183737 (E_RNA)
where:
Base-Base interactions energy: -420.015
where: short stacking energy: -159.750
Base-Backbone interact. energy: -0.436
local terms energy: -149.732562
where:
bonds (distance) C4'-P energy: -26.704
bonds (distance) P-C4' energy: -24.282
flat angles C4'-P-C4' energy: -28.117
flat angles P-C4'-P energy: -23.291
tors. eta vs tors. theta energy: -47.339
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: 9, replica: 7
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -523.045185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.045185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.015009 (E_RNA)
where:
Base-Base interactions energy: -382.639
where: short stacking energy: -137.502
Base-Backbone interact. energy: -1.643
local terms energy: -139.732718
where:
bonds (distance) C4'-P energy: -21.493
bonds (distance) P-C4' energy: -26.612
flat angles C4'-P-C4' energy: -33.431
flat angles P-C4'-P energy: -19.296
tors. eta vs tors. theta energy: -38.902
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: 4
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -510.050943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.050943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.599142 (E_RNA)
where:
Base-Base interactions energy: -396.861
where: short stacking energy: -142.804
Base-Backbone interact. energy: 0.358
local terms energy: -114.095835
where:
bonds (distance) C4'-P energy: -18.798
bonds (distance) P-C4' energy: -11.486
flat angles C4'-P-C4' energy: -26.430
flat angles P-C4'-P energy: -20.466
tors. eta vs tors. theta energy: -36.916
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: 1, replica: 3
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -612.074060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.074060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.385473 (E_RNA)
where:
Base-Base interactions energy: -443.970
where: short stacking energy: -165.483
Base-Backbone interact. energy: -0.000
local terms energy: -168.414835
where:
bonds (distance) C4'-P energy: -29.505
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -37.001
flat angles P-C4'-P energy: -24.914
tors. eta vs tors. theta energy: -49.947
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -612.862205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.862205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.133465 (E_RNA)
where:
Base-Base interactions energy: -446.752
where: short stacking energy: -172.702
Base-Backbone interact. energy: -0.005
local terms energy: -166.377140
where:
bonds (distance) C4'-P energy: -28.847
bonds (distance) P-C4' energy: -29.601
flat angles C4'-P-C4' energy: -35.938
flat angles P-C4'-P energy: -19.789
tors. eta vs tors. theta energy: -52.202
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -595.661344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.661344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.706117 (E_RNA)
where:
Base-Base interactions energy: -442.490
where: short stacking energy: -167.883
Base-Backbone interact. energy: -0.123
local terms energy: -153.092771
where:
bonds (distance) C4'-P energy: -19.752
bonds (distance) P-C4' energy: -26.254
flat angles C4'-P-C4' energy: -32.046
flat angles P-C4'-P energy: -26.993
tors. eta vs tors. theta energy: -48.048
Dist. restrs. and SS energy: 0.045 (S_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: 485
Temperature: 1.050000
Total energy: -584.339092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.339092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.791959 (E_RNA)
where:
Base-Base interactions energy: -430.294
where: short stacking energy: -161.518
Base-Backbone interact. energy: -0.002
local terms energy: -154.495861
where:
bonds (distance) C4'-P energy: -25.140
bonds (distance) P-C4' energy: -26.654
flat angles C4'-P-C4' energy: -30.177
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -49.443
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: 5, replica: 6
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -577.515885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.515885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.819954 (E_RNA)
where:
Base-Base interactions energy: -426.066
where: short stacking energy: -162.408
Base-Backbone interact. energy: -0.005
local terms energy: -151.749284
where:
bonds (distance) C4'-P energy: -25.000
bonds (distance) P-C4' energy: -20.698
flat angles C4'-P-C4' energy: -32.039
flat angles P-C4'-P energy: -23.545
tors. eta vs tors. theta energy: -50.466
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -556.213450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.213450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.469604 (E_RNA)
where:
Base-Base interactions energy: -417.314
where: short stacking energy: -152.539
Base-Backbone interact. energy: -0.003
local terms energy: -140.778605
where:
bonds (distance) C4'-P energy: -25.668
bonds (distance) P-C4' energy: -22.174
flat angles C4'-P-C4' energy: -26.653
flat angles P-C4'-P energy: -19.578
tors. eta vs tors. theta energy: -46.705
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -566.089426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.089426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.347613 (E_RNA)
where:
Base-Base interactions energy: -428.875
where: short stacking energy: -162.477
Base-Backbone interact. energy: -0.001
local terms energy: -137.471371
where:
bonds (distance) C4'-P energy: -28.408
bonds (distance) P-C4' energy: -14.585
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -19.393
tors. eta vs tors. theta energy: -46.256
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -553.088143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.088143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.233146 (E_RNA)
where:
Base-Base interactions energy: -420.242
where: short stacking energy: -158.231
Base-Backbone interact. energy: -0.006
local terms energy: -132.984942
where:
bonds (distance) C4'-P energy: -20.033
bonds (distance) P-C4' energy: -23.490
flat angles C4'-P-C4' energy: -23.597
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -44.537
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -511.337969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.337969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.875225 (E_RNA)
where:
Base-Base interactions energy: -372.584
where: short stacking energy: -134.264
Base-Backbone interact. energy: 3.954
local terms energy: -143.245489
where:
bonds (distance) C4'-P energy: -29.949
bonds (distance) P-C4' energy: -17.734
flat angles C4'-P-C4' energy: -33.495
flat angles P-C4'-P energy: -23.749
tors. eta vs tors. theta energy: -38.317
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -509.984214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.984214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.951844 (E_RNA)
where:
Base-Base interactions energy: -389.847
where: short stacking energy: -145.941
Base-Backbone interact. energy: 0.275
local terms energy: -121.380059
where:
bonds (distance) C4'-P energy: -24.244
bonds (distance) P-C4' energy: -20.435
flat angles C4'-P-C4' energy: -21.001
flat angles P-C4'-P energy: -14.121
tors. eta vs tors. theta energy: -41.579
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: 9
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -616.608282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.608282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.027737 (E_RNA)
where:
Base-Base interactions energy: -445.831
where: short stacking energy: -170.208
Base-Backbone interact. energy: -0.004
local terms energy: -171.193155
where:
bonds (distance) C4'-P energy: -29.679
bonds (distance) P-C4' energy: -28.331
flat angles C4'-P-C4' energy: -34.795
flat angles P-C4'-P energy: -27.460
tors. eta vs tors. theta energy: -50.928
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: 3
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -615.647228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.647228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.679843 (E_RNA)
where:
Base-Base interactions energy: -450.029
where: short stacking energy: -169.447
Base-Backbone interact. energy: -0.042
local terms energy: -165.609222
where:
bonds (distance) C4'-P energy: -27.437
bonds (distance) P-C4' energy: -30.486
flat angles C4'-P-C4' energy: -32.129
flat angles P-C4'-P energy: -28.039
tors. eta vs tors. theta energy: -47.518
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -589.536503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.536503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.577706 (E_RNA)
where:
Base-Base interactions energy: -439.854
where: short stacking energy: -165.527
Base-Backbone interact. energy: -0.000
local terms energy: -149.722867
where:
bonds (distance) C4'-P energy: -23.721
bonds (distance) P-C4' energy: -29.953
flat angles C4'-P-C4' energy: -27.604
flat angles P-C4'-P energy: -21.182
tors. eta vs tors. theta energy: -47.262
Dist. restrs. and SS energy: 0.041 (S_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: 486
Temperature: 1.050000
Total energy: -591.817068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.817068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.905065 (E_RNA)
where:
Base-Base interactions energy: -433.828
where: short stacking energy: -162.008
Base-Backbone interact. energy: -0.576
local terms energy: -157.501274
where:
bonds (distance) C4'-P energy: -25.102
bonds (distance) P-C4' energy: -28.133
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -23.746
tors. eta vs tors. theta energy: -50.094
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -563.045471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.045471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.384189 (E_RNA)
where:
Base-Base interactions energy: -425.845
where: short stacking energy: -158.157
Base-Backbone interact. energy: -0.039
local terms energy: -137.539272
where:
bonds (distance) C4'-P energy: -21.692
bonds (distance) P-C4' energy: -25.400
flat angles C4'-P-C4' energy: -23.907
flat angles P-C4'-P energy: -17.392
tors. eta vs tors. theta energy: -49.147
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -569.932658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.932658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.491504 (E_RNA)
where:
Base-Base interactions energy: -425.096
where: short stacking energy: -159.781
Base-Backbone interact. energy: -0.868
local terms energy: -144.527558
where:
bonds (distance) C4'-P energy: -24.306
bonds (distance) P-C4' energy: -28.853
flat angles C4'-P-C4' energy: -27.475
flat angles P-C4'-P energy: -15.992
tors. eta vs tors. theta energy: -47.902
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -569.320368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.320368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.536371 (E_RNA)
where:
Base-Base interactions energy: -431.956
where: short stacking energy: -162.797
Base-Backbone interact. energy: -0.212
local terms energy: -137.368088
where:
bonds (distance) C4'-P energy: -20.989
bonds (distance) P-C4' energy: -17.175
flat angles C4'-P-C4' energy: -31.088
flat angles P-C4'-P energy: -21.057
tors. eta vs tors. theta energy: -47.060
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -570.922598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.922598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.190510 (E_RNA)
where:
Base-Base interactions energy: -412.144
where: short stacking energy: -155.690
Base-Backbone interact. energy: -0.002
local terms energy: -159.044943
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -31.944
flat angles C4'-P-C4' energy: -32.194
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -49.096
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: 9, replica: 4
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -532.438412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.438412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.093165 (E_RNA)
where:
Base-Base interactions energy: -401.465
where: short stacking energy: -150.459
Base-Backbone interact. energy: -0.678
local terms energy: -130.950458
where:
bonds (distance) C4'-P energy: -25.756
bonds (distance) P-C4' energy: -21.180
flat angles C4'-P-C4' energy: -25.876
flat angles P-C4'-P energy: -18.097
tors. eta vs tors. theta energy: -40.041
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: 10, replica: 7
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -521.670609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.670609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.391270 (E_RNA)
where:
Base-Base interactions energy: -376.973
where: short stacking energy: -143.153
Base-Backbone interact. energy: -0.445
local terms energy: -145.973495
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -29.393
flat angles C4'-P-C4' energy: -28.947
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -41.746
Dist. restrs. and SS energy: 1.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -613.956973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.956973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.158244 (E_RNA)
where:
Base-Base interactions energy: -447.372
where: short stacking energy: -168.836
Base-Backbone interact. energy: -0.088
local terms energy: -166.697576
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -35.341
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -23.694
tors. eta vs tors. theta energy: -50.110
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -601.422560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.422560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.809988 (E_RNA)
where:
Base-Base interactions energy: -443.530
where: short stacking energy: -174.264
Base-Backbone interact. energy: -0.000
local terms energy: -158.279948
where:
bonds (distance) C4'-P energy: -28.917
bonds (distance) P-C4' energy: -24.580
flat angles C4'-P-C4' energy: -31.016
flat angles P-C4'-P energy: -25.614
tors. eta vs tors. theta energy: -48.152
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -608.470833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.470833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.616476 (E_RNA)
where:
Base-Base interactions energy: -455.769
where: short stacking energy: -176.506
Base-Backbone interact. energy: -0.001
local terms energy: -152.846000
where:
bonds (distance) C4'-P energy: -24.476
bonds (distance) P-C4' energy: -22.793
flat angles C4'-P-C4' energy: -30.321
flat angles P-C4'-P energy: -24.048
tors. eta vs tors. theta energy: -51.208
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -592.389396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.389396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.516633 (E_RNA)
where:
Base-Base interactions energy: -431.231
where: short stacking energy: -167.152
Base-Backbone interact. energy: -0.241
local terms energy: -161.045074
where:
bonds (distance) C4'-P energy: -26.308
bonds (distance) P-C4' energy: -30.720
flat angles C4'-P-C4' energy: -33.513
flat angles P-C4'-P energy: -20.563
tors. eta vs tors. theta energy: -49.941
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -569.310103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.310103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.866749 (E_RNA)
where:
Base-Base interactions energy: -423.775
where: short stacking energy: -156.655
Base-Backbone interact. energy: -0.016
local terms energy: -146.174742
where:
bonds (distance) C4'-P energy: -22.087
bonds (distance) P-C4' energy: -28.691
flat angles C4'-P-C4' energy: -28.432
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -47.296
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -578.489187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.489187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.938211 (E_RNA)
where:
Base-Base interactions energy: -432.306
where: short stacking energy: -166.748
Base-Backbone interact. energy: -0.001
local terms energy: -146.631114
where:
bonds (distance) C4'-P energy: -20.638
bonds (distance) P-C4' energy: -20.794
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -26.249
tors. eta vs tors. theta energy: -46.904
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -571.759256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.759256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.139571 (E_RNA)
where:
Base-Base interactions energy: -423.548
where: short stacking energy: -159.342
Base-Backbone interact. energy: -0.001
local terms energy: -148.590042
where:
bonds (distance) C4'-P energy: -18.951
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -28.999
flat angles P-C4'-P energy: -22.374
tors. eta vs tors. theta energy: -50.416
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: 8, replica: 1
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -564.657320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.657320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.177146 (E_RNA)
where:
Base-Base interactions energy: -417.859
where: short stacking energy: -165.747
Base-Backbone interact. energy: -0.303
local terms energy: -147.015116
where:
bonds (distance) C4'-P energy: -22.612
bonds (distance) P-C4' energy: -22.058
flat angles C4'-P-C4' energy: -30.583
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -48.008
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: 9, replica: 4
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -530.154234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.154234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.512742 (E_RNA)
where:
Base-Base interactions energy: -396.891
where: short stacking energy: -150.288
Base-Backbone interact. energy: 0.672
local terms energy: -134.293302
where:
bonds (distance) C4'-P energy: -20.465
bonds (distance) P-C4' energy: -24.140
flat angles C4'-P-C4' energy: -28.993
flat angles P-C4'-P energy: -21.262
tors. eta vs tors. theta energy: -39.434
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -504.395296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.395296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.372403 (E_RNA)
where:
Base-Base interactions energy: -374.589
where: short stacking energy: -134.430
Base-Backbone interact. energy: -1.754
local terms energy: -133.029059
where:
bonds (distance) C4'-P energy: -28.009
bonds (distance) P-C4' energy: -20.869
flat angles C4'-P-C4' energy: -29.687
flat angles P-C4'-P energy: -18.935
tors. eta vs tors. theta energy: -35.528
Dist. restrs. and SS energy: 4.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -611.837389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.837389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.968488 (E_RNA)
where:
Base-Base interactions energy: -441.710
where: short stacking energy: -170.384
Base-Backbone interact. energy: -0.281
local terms energy: -169.977474
where:
bonds (distance) C4'-P energy: -32.354
bonds (distance) P-C4' energy: -29.235
flat angles C4'-P-C4' energy: -35.302
flat angles P-C4'-P energy: -24.414
tors. eta vs tors. theta energy: -48.673
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -619.279497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.279497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.514400 (E_RNA)
where:
Base-Base interactions energy: -447.675
where: short stacking energy: -173.096
Base-Backbone interact. energy: -0.004
local terms energy: -171.836252
where:
bonds (distance) C4'-P energy: -29.014
bonds (distance) P-C4' energy: -31.034
flat angles C4'-P-C4' energy: -35.548
flat angles P-C4'-P energy: -25.568
tors. eta vs tors. theta energy: -50.673
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -589.315077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.315077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.396022 (E_RNA)
where:
Base-Base interactions energy: -436.215
where: short stacking energy: -166.600
Base-Backbone interact. energy: -0.001
local terms energy: -153.180616
where:
bonds (distance) C4'-P energy: -26.338
bonds (distance) P-C4' energy: -28.268
flat angles C4'-P-C4' energy: -31.849
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -47.737
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -591.298881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.298881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.446197 (E_RNA)
where:
Base-Base interactions energy: -430.510
where: short stacking energy: -163.821
Base-Backbone interact. energy: -0.000
local terms energy: -160.936044
where:
bonds (distance) C4'-P energy: -23.163
bonds (distance) P-C4' energy: -31.770
flat angles C4'-P-C4' energy: -32.428
flat angles P-C4'-P energy: -23.871
tors. eta vs tors. theta energy: -49.703
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -584.748199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.748199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.183824 (E_RNA)
where:
Base-Base interactions energy: -432.153
where: short stacking energy: -164.953
Base-Backbone interact. energy: -0.000
local terms energy: -153.030576
where:
bonds (distance) C4'-P energy: -24.296
bonds (distance) P-C4' energy: -23.284
flat angles C4'-P-C4' energy: -33.241
flat angles P-C4'-P energy: -24.993
tors. eta vs tors. theta energy: -47.217
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: 8
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -573.274126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.274126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.447964 (E_RNA)
where:
Base-Base interactions energy: -429.058
where: short stacking energy: -160.113
Base-Backbone interact. energy: -0.240
local terms energy: -144.754642
where:
bonds (distance) C4'-P energy: -21.637
bonds (distance) P-C4' energy: -21.662
flat angles C4'-P-C4' energy: -30.207
flat angles P-C4'-P energy: -21.663
tors. eta vs tors. theta energy: -49.587
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -569.878770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.878770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.304058 (E_RNA)
where:
Base-Base interactions energy: -416.211
where: short stacking energy: -157.897
Base-Backbone interact. energy: -0.002
local terms energy: -155.005727
where:
bonds (distance) C4'-P energy: -25.368
bonds (distance) P-C4' energy: -25.569
flat angles C4'-P-C4' energy: -29.764
flat angles P-C4'-P energy: -27.618
tors. eta vs tors. theta energy: -46.686
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -581.815020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.815020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.030235 (E_RNA)
where:
Base-Base interactions energy: -425.984
where: short stacking energy: -165.854
Base-Backbone interact. energy: -0.001
local terms energy: -156.045451
where:
bonds (distance) C4'-P energy: -28.257
bonds (distance) P-C4' energy: -22.223
flat angles C4'-P-C4' energy: -34.324
flat angles P-C4'-P energy: -21.532
tors. eta vs tors. theta energy: -49.710
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -520.629787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.629787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.433849 (E_RNA)
where:
Base-Base interactions energy: -386.941
where: short stacking energy: -150.441
Base-Backbone interact. energy: -1.399
local terms energy: -133.093380
where:
bonds (distance) C4'-P energy: -26.072
bonds (distance) P-C4' energy: -27.155
flat angles C4'-P-C4' energy: -27.688
flat angles P-C4'-P energy: -14.460
tors. eta vs tors. theta energy: -37.719
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -505.278081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.278081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.122831 (E_RNA)
where:
Base-Base interactions energy: -382.499
where: short stacking energy: -145.073
Base-Backbone interact. energy: 0.565
local terms energy: -124.188599
where:
bonds (distance) C4'-P energy: -20.528
bonds (distance) P-C4' energy: -18.412
flat angles C4'-P-C4' energy: -29.917
flat angles P-C4'-P energy: -19.133
tors. eta vs tors. theta energy: -36.198
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -607.996487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.996487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.105017 (E_RNA)
where:
Base-Base interactions energy: -442.809
where: short stacking energy: -170.160
Base-Backbone interact. energy: -0.002
local terms energy: -165.293430
where:
bonds (distance) C4'-P energy: -27.472
bonds (distance) P-C4' energy: -32.520
flat angles C4'-P-C4' energy: -28.253
flat angles P-C4'-P energy: -25.162
tors. eta vs tors. theta energy: -51.887
Dist. restrs. and SS energy: 0.109 (S_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: 489
Temperature: 0.950000
Total energy: -610.987588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.987588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.110982 (E_RNA)
where:
Base-Base interactions energy: -443.347
where: short stacking energy: -173.341
Base-Backbone interact. energy: -0.001
local terms energy: -167.803052
where:
bonds (distance) C4'-P energy: -31.334
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -30.074
flat angles P-C4'-P energy: -27.181
tors. eta vs tors. theta energy: -48.869
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -601.818932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.818932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.336701 (E_RNA)
where:
Base-Base interactions energy: -441.142
where: short stacking energy: -170.217
Base-Backbone interact. energy: -0.241
local terms energy: -160.954462
where:
bonds (distance) C4'-P energy: -26.813
bonds (distance) P-C4' energy: -28.150
flat angles C4'-P-C4' energy: -34.147
flat angles P-C4'-P energy: -23.194
tors. eta vs tors. theta energy: -48.651
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: 2
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -589.510580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.510580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.676758 (E_RNA)
where:
Base-Base interactions energy: -429.985
where: short stacking energy: -161.328
Base-Backbone interact. energy: -0.001
local terms energy: -159.691465
where:
bonds (distance) C4'-P energy: -29.999
bonds (distance) P-C4' energy: -26.905
flat angles C4'-P-C4' energy: -31.994
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -47.719
Dist. restrs. and SS energy: 0.166 (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: 5
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -594.560908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.560908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.607575 (E_RNA)
where:
Base-Base interactions energy: -439.825
where: short stacking energy: -166.704
Base-Backbone interact. energy: -0.002
local terms energy: -154.780772
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -23.096
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -24.670
tors. eta vs tors. theta energy: -48.830
Dist. restrs. and SS energy: 0.047 (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: 489
Temperature: 1.150000
Total energy: -582.545662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.545662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.601137 (E_RNA)
where:
Base-Base interactions energy: -425.023
where: short stacking energy: -162.927
Base-Backbone interact. energy: -0.002
local terms energy: -157.576671
where:
bonds (distance) C4'-P energy: -23.366
bonds (distance) P-C4' energy: -31.715
flat angles C4'-P-C4' energy: -34.648
flat angles P-C4'-P energy: -17.845
tors. eta vs tors. theta energy: -50.003
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -564.211085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.211085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.311539 (E_RNA)
where:
Base-Base interactions energy: -423.393
where: short stacking energy: -162.235
Base-Backbone interact. energy: -0.005
local terms energy: -140.913545
where:
bonds (distance) C4'-P energy: -25.200
bonds (distance) P-C4' energy: -27.188
flat angles C4'-P-C4' energy: -25.889
flat angles P-C4'-P energy: -19.755
tors. eta vs tors. theta energy: -42.881
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -570.143546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.143546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.507752 (E_RNA)
where:
Base-Base interactions energy: -423.707
where: short stacking energy: -162.759
Base-Backbone interact. energy: -0.001
local terms energy: -146.799268
where:
bonds (distance) C4'-P energy: -23.971
bonds (distance) P-C4' energy: -23.389
flat angles C4'-P-C4' energy: -33.773
flat angles P-C4'-P energy: -15.985
tors. eta vs tors. theta energy: -49.681
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -508.162857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.162857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.326235 (E_RNA)
where:
Base-Base interactions energy: -382.493
where: short stacking energy: -143.445
Base-Backbone interact. energy: 1.682
local terms energy: -128.515192
where:
bonds (distance) C4'-P energy: -15.631
bonds (distance) P-C4' energy: -24.069
flat angles C4'-P-C4' energy: -25.451
flat angles P-C4'-P energy: -21.184
tors. eta vs tors. theta energy: -42.179
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: 10, replica: 4
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -502.568685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.568685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.389999 (E_RNA)
where:
Base-Base interactions energy: -376.920
where: short stacking energy: -136.312
Base-Backbone interact. energy: -0.361
local terms energy: -129.109142
where:
bonds (distance) C4'-P energy: -20.281
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -25.931
flat angles P-C4'-P energy: -15.242
tors. eta vs tors. theta energy: -38.102
Dist. restrs. and SS energy: 3.821 (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: 3
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -604.544980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.544980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.606754 (E_RNA)
where:
Base-Base interactions energy: -442.550
where: short stacking energy: -165.269
Base-Backbone interact. energy: -0.000
local terms energy: -162.056379
where:
bonds (distance) C4'-P energy: -27.986
bonds (distance) P-C4' energy: -30.576
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -23.847
tors. eta vs tors. theta energy: -50.933
Dist. restrs. and SS energy: 0.062 (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: 9
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -604.840740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.840740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.896439 (E_RNA)
where:
Base-Base interactions energy: -442.632
where: short stacking energy: -170.287
Base-Backbone interact. energy: -0.042
local terms energy: -162.994941
where:
bonds (distance) C4'-P energy: -23.530
bonds (distance) P-C4' energy: -28.327
flat angles C4'-P-C4' energy: -32.555
flat angles P-C4'-P energy: -26.615
tors. eta vs tors. theta energy: -51.969
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -599.207177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.207177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.541435 (E_RNA)
where:
Base-Base interactions energy: -433.541
where: short stacking energy: -169.027
Base-Backbone interact. energy: -0.003
local terms energy: -165.997582
where:
bonds (distance) C4'-P energy: -27.937
bonds (distance) P-C4' energy: -28.744
flat angles C4'-P-C4' energy: -35.134
flat angles P-C4'-P energy: -22.258
tors. eta vs tors. theta energy: -51.924
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -598.866063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.866063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.976649 (E_RNA)
where:
Base-Base interactions energy: -438.398
where: short stacking energy: -162.589
Base-Backbone interact. energy: -0.003
local terms energy: -160.575231
where:
bonds (distance) C4'-P energy: -29.550
bonds (distance) P-C4' energy: -27.127
flat angles C4'-P-C4' energy: -28.188
flat angles P-C4'-P energy: -25.399
tors. eta vs tors. theta energy: -50.311
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -584.556695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.556695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.776877 (E_RNA)
where:
Base-Base interactions energy: -422.107
where: short stacking energy: -163.464
Base-Backbone interact. energy: -0.046
local terms energy: -162.623344
where:
bonds (distance) C4'-P energy: -29.105
bonds (distance) P-C4' energy: -27.048
flat angles C4'-P-C4' energy: -31.066
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -52.093
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -577.293024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.293024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.672941 (E_RNA)
where:
Base-Base interactions energy: -424.673
where: short stacking energy: -159.268
Base-Backbone interact. energy: -0.001
local terms energy: -152.999287
where:
bonds (distance) C4'-P energy: -22.509
bonds (distance) P-C4' energy: -22.892
flat angles C4'-P-C4' energy: -30.711
flat angles P-C4'-P energy: -27.289
tors. eta vs tors. theta energy: -49.598
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: 7, replica: 6
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -572.285726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.285726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.406452 (E_RNA)
where:
Base-Base interactions energy: -428.837
where: short stacking energy: -161.694
Base-Backbone interact. energy: -0.004
local terms energy: -143.565503
where:
bonds (distance) C4'-P energy: -16.600
bonds (distance) P-C4' energy: -20.199
flat angles C4'-P-C4' energy: -31.301
flat angles P-C4'-P energy: -23.483
tors. eta vs tors. theta energy: -51.982
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -559.420651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.420651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.706978 (E_RNA)
where:
Base-Base interactions energy: -423.739
where: short stacking energy: -162.054
Base-Backbone interact. energy: -0.001
local terms energy: -135.967331
where:
bonds (distance) C4'-P energy: -20.409
bonds (distance) P-C4' energy: -18.127
flat angles C4'-P-C4' energy: -26.970
flat angles P-C4'-P energy: -22.171
tors. eta vs tors. theta energy: -48.291
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -507.533416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.533416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.096434 (E_RNA)
where:
Base-Base interactions energy: -385.623
where: short stacking energy: -146.036
Base-Backbone interact. energy: 0.878
local terms energy: -127.351452
where:
bonds (distance) C4'-P energy: -27.899
bonds (distance) P-C4' energy: -16.684
flat angles C4'-P-C4' energy: -27.590
flat angles P-C4'-P energy: -19.501
tors. eta vs tors. theta energy: -35.677
Dist. restrs. and SS energy: 4.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -495.216558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.216558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.016787 (E_RNA)
where:
Base-Base interactions energy: -378.946
where: short stacking energy: -140.733
Base-Backbone interact. energy: 0.690
local terms energy: -117.760823
where:
bonds (distance) C4'-P energy: -20.733
bonds (distance) P-C4' energy: -12.028
flat angles C4'-P-C4' energy: -25.665
flat angles P-C4'-P energy: -22.023
tors. eta vs tors. theta energy: -37.313
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: 1, replica: 3
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -610.207923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.207923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.423746 (E_RNA)
where:
Base-Base interactions energy: -450.536
where: short stacking energy: -172.058
Base-Backbone interact. energy: 0.018
local terms energy: -159.906276
where:
bonds (distance) C4'-P energy: -22.594
bonds (distance) P-C4' energy: -30.799
flat angles C4'-P-C4' energy: -30.093
flat angles P-C4'-P energy: -25.936
tors. eta vs tors. theta energy: -50.484
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -605.834182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.834182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.880866 (E_RNA)
where:
Base-Base interactions energy: -442.866
where: short stacking energy: -167.673
Base-Backbone interact. energy: -0.001
local terms energy: -163.013917
where:
bonds (distance) C4'-P energy: -29.823
bonds (distance) P-C4' energy: -27.253
flat angles C4'-P-C4' energy: -33.311
flat angles P-C4'-P energy: -22.650
tors. eta vs tors. theta energy: -49.976
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -603.783756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.783756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.010035 (E_RNA)
where:
Base-Base interactions energy: -440.003
where: short stacking energy: -167.612
Base-Backbone interact. energy: -0.000
local terms energy: -164.006293
where:
bonds (distance) C4'-P energy: -29.909
bonds (distance) P-C4' energy: -27.911
flat angles C4'-P-C4' energy: -31.521
flat angles P-C4'-P energy: -25.088
tors. eta vs tors. theta energy: -49.578
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -593.783276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.783276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.871853 (E_RNA)
where:
Base-Base interactions energy: -429.008
where: short stacking energy: -158.677
Base-Backbone interact. energy: -0.002
local terms energy: -164.862282
where:
bonds (distance) C4'-P energy: -25.868
bonds (distance) P-C4' energy: -29.327
flat angles C4'-P-C4' energy: -32.709
flat angles P-C4'-P energy: -24.701
tors. eta vs tors. theta energy: -52.257
Dist. restrs. and SS energy: 0.089 (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: 5
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -594.621683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.621683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.752279 (E_RNA)
where:
Base-Base interactions energy: -437.733
where: short stacking energy: -167.080
Base-Backbone interact. energy: -0.001
local terms energy: -157.018838
where:
bonds (distance) C4'-P energy: -28.143
bonds (distance) P-C4' energy: -29.893
flat angles C4'-P-C4' energy: -30.131
flat angles P-C4'-P energy: -19.429
tors. eta vs tors. theta energy: -49.423
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -584.476144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.476144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.740600 (E_RNA)
where:
Base-Base interactions energy: -428.191
where: short stacking energy: -164.939
Base-Backbone interact. energy: -0.001
local terms energy: -156.548681
where:
bonds (distance) C4'-P energy: -27.611
bonds (distance) P-C4' energy: -28.519
flat angles C4'-P-C4' energy: -29.585
flat angles P-C4'-P energy: -20.634
tors. eta vs tors. theta energy: -50.200
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -568.606596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.606596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.829996 (E_RNA)
where:
Base-Base interactions energy: -416.631
where: short stacking energy: -158.310
Base-Backbone interact. energy: -0.000
local terms energy: -152.198512
where:
bonds (distance) C4'-P energy: -18.642
bonds (distance) P-C4' energy: -30.112
flat angles C4'-P-C4' energy: -31.399
flat angles P-C4'-P energy: -21.644
tors. eta vs tors. theta energy: -50.402
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: 8, replica: 1
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -555.085405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.085405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.571166 (E_RNA)
where:
Base-Base interactions energy: -413.445
where: short stacking energy: -159.829
Base-Backbone interact. energy: -0.008
local terms energy: -142.118296
where:
bonds (distance) C4'-P energy: -16.533
bonds (distance) P-C4' energy: -28.093
flat angles C4'-P-C4' energy: -27.466
flat angles P-C4'-P energy: -25.565
tors. eta vs tors. theta energy: -44.462
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: 9, replica: 4
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -497.878066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.878066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.005672 (E_RNA)
where:
Base-Base interactions energy: -364.570
where: short stacking energy: -132.385
Base-Backbone interact. energy: -0.200
local terms energy: -134.234787
where:
bonds (distance) C4'-P energy: -25.920
bonds (distance) P-C4' energy: -24.984
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -17.903
tors. eta vs tors. theta energy: -36.148
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: 10, replica: 7
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -485.087703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.087703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.173297 (E_RNA)
where:
Base-Base interactions energy: -378.580
where: short stacking energy: -135.234
Base-Backbone interact. energy: 2.603
local terms energy: -110.195546
where:
bonds (distance) C4'-P energy: -18.609
bonds (distance) P-C4' energy: -17.227
flat angles C4'-P-C4' energy: -27.800
flat angles P-C4'-P energy: -10.196
tors. eta vs tors. theta energy: -36.363
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: 3
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -607.267434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.267434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.402514 (E_RNA)
where:
Base-Base interactions energy: -444.655
where: short stacking energy: -169.942
Base-Backbone interact. energy: -0.001
local terms energy: -162.747274
where:
bonds (distance) C4'-P energy: -18.154
bonds (distance) P-C4' energy: -32.086
flat angles C4'-P-C4' energy: -35.238
flat angles P-C4'-P energy: -27.713
tors. eta vs tors. theta energy: -49.556
Dist. restrs. and SS energy: 0.135 (S_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: 492
Temperature: 0.950000
Total energy: -608.093386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.093386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.192301 (E_RNA)
where:
Base-Base interactions energy: -439.889
where: short stacking energy: -169.088
Base-Backbone interact. energy: -0.005
local terms energy: -168.297656
where:
bonds (distance) C4'-P energy: -26.221
bonds (distance) P-C4' energy: -31.251
flat angles C4'-P-C4' energy: -34.244
flat angles P-C4'-P energy: -23.616
tors. eta vs tors. theta energy: -52.966
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -590.421551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.421551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.886424 (E_RNA)
where:
Base-Base interactions energy: -436.012
where: short stacking energy: -168.537
Base-Backbone interact. energy: -0.177
local terms energy: -154.697282
where:
bonds (distance) C4'-P energy: -25.949
bonds (distance) P-C4' energy: -29.677
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -20.984
tors. eta vs tors. theta energy: -48.286
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: 492
Temperature: 1.050000
Total energy: -588.767152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.767152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.825331 (E_RNA)
where:
Base-Base interactions energy: -429.530
where: short stacking energy: -157.961
Base-Backbone interact. energy: -0.000
local terms energy: -159.294898
where:
bonds (distance) C4'-P energy: -26.759
bonds (distance) P-C4' energy: -30.553
flat angles C4'-P-C4' energy: -29.784
flat angles P-C4'-P energy: -22.030
tors. eta vs tors. theta energy: -50.168
Dist. restrs. and SS energy: 0.058 (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: 5
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -579.195522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.195522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.470372 (E_RNA)
where:
Base-Base interactions energy: -430.361
where: short stacking energy: -162.268
Base-Backbone interact. energy: -0.003
local terms energy: -149.105482
where:
bonds (distance) C4'-P energy: -26.723
bonds (distance) P-C4' energy: -17.803
flat angles C4'-P-C4' energy: -28.477
flat angles P-C4'-P energy: -26.689
tors. eta vs tors. theta energy: -49.414
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: 6, replica: 8
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -581.544973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.544973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.822584 (E_RNA)
where:
Base-Base interactions energy: -435.317
where: short stacking energy: -162.192
Base-Backbone interact. energy: -0.001
local terms energy: -146.504841
where:
bonds (distance) C4'-P energy: -28.444
bonds (distance) P-C4' energy: -25.476
flat angles C4'-P-C4' energy: -28.643
flat angles P-C4'-P energy: -16.009
tors. eta vs tors. theta energy: -47.932
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -571.717701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.717701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.275380 (E_RNA)
where:
Base-Base interactions energy: -424.817
where: short stacking energy: -165.407
Base-Backbone interact. energy: -0.001
local terms energy: -147.456835
where:
bonds (distance) C4'-P energy: -17.708
bonds (distance) P-C4' energy: -29.115
flat angles C4'-P-C4' energy: -29.618
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -48.736
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -563.707954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.707954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.228368 (E_RNA)
where:
Base-Base interactions energy: -416.257
where: short stacking energy: -162.609
Base-Backbone interact. energy: -0.240
local terms energy: -147.730889
where:
bonds (distance) C4'-P energy: -18.937
bonds (distance) P-C4' energy: -25.952
flat angles C4'-P-C4' energy: -33.475
flat angles P-C4'-P energy: -22.520
tors. eta vs tors. theta energy: -46.847
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: 9, replica: 4
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -515.330031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.330031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.226811 (E_RNA)
where:
Base-Base interactions energy: -395.454
where: short stacking energy: -141.056
Base-Backbone interact. energy: 0.826
local terms energy: -121.598652
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -13.402
flat angles C4'-P-C4' energy: -27.978
flat angles P-C4'-P energy: -18.167
tors. eta vs tors. theta energy: -36.233
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -517.510276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.510276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.495877 (E_RNA)
where:
Base-Base interactions energy: -390.867
where: short stacking energy: -146.374
Base-Backbone interact. energy: 0.666
local terms energy: -128.295126
where:
bonds (distance) C4'-P energy: -23.915
bonds (distance) P-C4' energy: -17.747
flat angles C4'-P-C4' energy: -30.350
flat angles P-C4'-P energy: -15.341
tors. eta vs tors. theta energy: -40.942
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: 3
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -611.758523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.758523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.806516 (E_RNA)
where:
Base-Base interactions energy: -451.201
where: short stacking energy: -176.194
Base-Backbone interact. energy: -0.000
local terms energy: -160.605388
where:
bonds (distance) C4'-P energy: -24.188
bonds (distance) P-C4' energy: -28.409
flat angles C4'-P-C4' energy: -32.783
flat angles P-C4'-P energy: -26.936
tors. eta vs tors. theta energy: -48.290
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -611.099924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.099924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.255193 (E_RNA)
where:
Base-Base interactions energy: -445.414
where: short stacking energy: -167.705
Base-Backbone interact. energy: -0.001
local terms energy: -165.840476
where:
bonds (distance) C4'-P energy: -29.526
bonds (distance) P-C4' energy: -29.019
flat angles C4'-P-C4' energy: -33.733
flat angles P-C4'-P energy: -25.009
tors. eta vs tors. theta energy: -48.553
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -597.156038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.156038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.343437 (E_RNA)
where:
Base-Base interactions energy: -440.892
where: short stacking energy: -168.367
Base-Backbone interact. energy: -0.005
local terms energy: -156.446323
where:
bonds (distance) C4'-P energy: -30.051
bonds (distance) P-C4' energy: -25.605
flat angles C4'-P-C4' energy: -30.444
flat angles P-C4'-P energy: -20.074
tors. eta vs tors. theta energy: -50.272
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -590.744558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.744558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.099443 (E_RNA)
where:
Base-Base interactions energy: -440.086
where: short stacking energy: -167.373
Base-Backbone interact. energy: -0.042
local terms energy: -150.971368
where:
bonds (distance) C4'-P energy: -21.367
bonds (distance) P-C4' energy: -27.214
flat angles C4'-P-C4' energy: -32.990
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -48.738
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: 493
Temperature: 1.100000
Total energy: -585.044581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.044581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.337383 (E_RNA)
where:
Base-Base interactions energy: -433.526
where: short stacking energy: -164.183
Base-Backbone interact. energy: -0.001
local terms energy: -151.810284
where:
bonds (distance) C4'-P energy: -24.197
bonds (distance) P-C4' energy: -27.118
flat angles C4'-P-C4' energy: -28.600
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -47.038
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -570.810597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.810597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.657253 (E_RNA)
where:
Base-Base interactions energy: -417.613
where: short stacking energy: -158.931
Base-Backbone interact. energy: -0.001
local terms energy: -154.043582
where:
bonds (distance) C4'-P energy: -24.172
bonds (distance) P-C4' energy: -25.960
flat angles C4'-P-C4' energy: -33.610
flat angles P-C4'-P energy: -24.687
tors. eta vs tors. theta energy: -45.613
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: 7, replica: 8
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -566.866937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.866937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.670437 (E_RNA)
where:
Base-Base interactions energy: -420.740
where: short stacking energy: -160.561
Base-Backbone interact. energy: -0.246
local terms energy: -146.684597
where:
bonds (distance) C4'-P energy: -21.151
bonds (distance) P-C4' energy: -27.908
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -17.586
tors. eta vs tors. theta energy: -49.582
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -550.121660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.121660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.832864 (E_RNA)
where:
Base-Base interactions energy: -393.280
where: short stacking energy: -144.870
Base-Backbone interact. energy: -0.001
local terms energy: -157.551162
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -29.101
flat angles C4'-P-C4' energy: -34.000
flat angles P-C4'-P energy: -20.330
tors. eta vs tors. theta energy: -47.004
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -534.265786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.265786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.717461 (E_RNA)
where:
Base-Base interactions energy: -399.483
where: short stacking energy: -152.530
Base-Backbone interact. energy: 4.914
local terms energy: -140.148672
where:
bonds (distance) C4'-P energy: -22.213
bonds (distance) P-C4' energy: -24.478
flat angles C4'-P-C4' energy: -30.840
flat angles P-C4'-P energy: -19.868
tors. eta vs tors. theta energy: -42.749
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: 10, replica: 7
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -493.273254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.273254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.141245 (E_RNA)
where:
Base-Base interactions energy: -379.876
where: short stacking energy: -141.597
Base-Backbone interact. energy: -0.527
local terms energy: -113.738463
where:
bonds (distance) C4'-P energy: -25.910
bonds (distance) P-C4' energy: -8.890
flat angles C4'-P-C4' energy: -24.980
flat angles P-C4'-P energy: -17.019
tors. eta vs tors. theta energy: -36.940
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: 9
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -614.096788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.096788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.184014 (E_RNA)
where:
Base-Base interactions energy: -445.234
where: short stacking energy: -168.548
Base-Backbone interact. energy: -0.002
local terms energy: -168.947773
where:
bonds (distance) C4'-P energy: -27.185
bonds (distance) P-C4' energy: -32.564
flat angles C4'-P-C4' energy: -32.198
flat angles P-C4'-P energy: -23.883
tors. eta vs tors. theta energy: -53.118
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -608.334549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.334549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.576466 (E_RNA)
where:
Base-Base interactions energy: -445.407
where: short stacking energy: -172.271
Base-Backbone interact. energy: -0.000
local terms energy: -163.169075
where:
bonds (distance) C4'-P energy: -24.828
bonds (distance) P-C4' energy: -28.790
flat angles C4'-P-C4' energy: -34.452
flat angles P-C4'-P energy: -25.886
tors. eta vs tors. theta energy: -49.213
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -598.575490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.575490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.928008 (E_RNA)
where:
Base-Base interactions energy: -435.098
where: short stacking energy: -164.180
Base-Backbone interact. energy: -0.002
local terms energy: -163.828762
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -30.748
flat angles C4'-P-C4' energy: -33.405
flat angles P-C4'-P energy: -25.270
tors. eta vs tors. theta energy: -49.453
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -585.407131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.407131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.437075 (E_RNA)
where:
Base-Base interactions energy: -431.673
where: short stacking energy: -165.278
Base-Backbone interact. energy: -0.241
local terms energy: -153.523197
where:
bonds (distance) C4'-P energy: -20.563
bonds (distance) P-C4' energy: -28.967
flat angles C4'-P-C4' energy: -29.865
flat angles P-C4'-P energy: -25.133
tors. eta vs tors. theta energy: -48.995
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -580.735611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.735611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.995326 (E_RNA)
where:
Base-Base interactions energy: -423.143
where: short stacking energy: -158.848
Base-Backbone interact. energy: -0.001
local terms energy: -157.850870
where:
bonds (distance) C4'-P energy: -23.776
bonds (distance) P-C4' energy: -28.389
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -50.937
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -574.413076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.413076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.904586 (E_RNA)
where:
Base-Base interactions energy: -427.439
where: short stacking energy: -160.696
Base-Backbone interact. energy: -0.281
local terms energy: -147.184897
where:
bonds (distance) C4'-P energy: -24.238
bonds (distance) P-C4' energy: -30.218
flat angles C4'-P-C4' energy: -28.551
flat angles P-C4'-P energy: -18.452
tors. eta vs tors. theta energy: -45.725
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: 8
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -564.433155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.433155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.793663 (E_RNA)
where:
Base-Base interactions energy: -417.763
where: short stacking energy: -154.233
Base-Backbone interact. energy: -0.292
local terms energy: -146.738154
where:
bonds (distance) C4'-P energy: -24.151
bonds (distance) P-C4' energy: -23.430
flat angles C4'-P-C4' energy: -29.725
flat angles P-C4'-P energy: -21.745
tors. eta vs tors. theta energy: -47.687
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -552.250898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.250898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.096707 (E_RNA)
where:
Base-Base interactions energy: -417.226
where: short stacking energy: -157.047
Base-Backbone interact. energy: -0.001
local terms energy: -135.870033
where:
bonds (distance) C4'-P energy: -23.905
bonds (distance) P-C4' energy: -20.340
flat angles C4'-P-C4' energy: -22.736
flat angles P-C4'-P energy: -22.344
tors. eta vs tors. theta energy: -46.546
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: 7
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -541.418758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.418758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.807271 (E_RNA)
where:
Base-Base interactions energy: -401.112
where: short stacking energy: -147.852
Base-Backbone interact. energy: 0.552
local terms energy: -141.247470
where:
bonds (distance) C4'-P energy: -18.642
bonds (distance) P-C4' energy: -32.616
flat angles C4'-P-C4' energy: -25.896
flat angles P-C4'-P energy: -21.710
tors. eta vs tors. theta energy: -42.382
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: 10, replica: 4
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -516.979522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.979522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.415633 (E_RNA)
where:
Base-Base interactions energy: -388.783
where: short stacking energy: -136.828
Base-Backbone interact. energy: -1.507
local terms energy: -127.125727
where:
bonds (distance) C4'-P energy: -23.272
bonds (distance) P-C4' energy: -28.293
flat angles C4'-P-C4' energy: -25.099
flat angles P-C4'-P energy: -15.549
tors. eta vs tors. theta energy: -34.913
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -615.873544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.873544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.017165 (E_RNA)
where:
Base-Base interactions energy: -443.387
where: short stacking energy: -171.277
Base-Backbone interact. energy: -0.123
local terms energy: -172.507867
where:
bonds (distance) C4'-P energy: -29.013
bonds (distance) P-C4' energy: -26.743
flat angles C4'-P-C4' energy: -34.859
flat angles P-C4'-P energy: -30.521
tors. eta vs tors. theta energy: -51.372
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -614.881451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.881451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.121054 (E_RNA)
where:
Base-Base interactions energy: -446.338
where: short stacking energy: -171.113
Base-Backbone interact. energy: -0.002
local terms energy: -168.780330
where:
bonds (distance) C4'-P energy: -30.164
bonds (distance) P-C4' energy: -30.837
flat angles C4'-P-C4' energy: -32.121
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -50.983
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -594.975935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.975935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.169148 (E_RNA)
where:
Base-Base interactions energy: -441.204
where: short stacking energy: -168.148
Base-Backbone interact. energy: -0.292
local terms energy: -154.799487
where:
bonds (distance) C4'-P energy: -25.163
bonds (distance) P-C4' energy: -22.146
flat angles C4'-P-C4' energy: -35.107
flat angles P-C4'-P energy: -24.706
tors. eta vs tors. theta energy: -47.678
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -592.741839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.741839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.869097 (E_RNA)
where:
Base-Base interactions energy: -437.856
where: short stacking energy: -161.057
Base-Backbone interact. energy: -0.001
local terms energy: -155.012378
where:
bonds (distance) C4'-P energy: -17.262
bonds (distance) P-C4' energy: -30.754
flat angles C4'-P-C4' energy: -32.817
flat angles P-C4'-P energy: -22.938
tors. eta vs tors. theta energy: -51.241
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -592.395179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.395179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.777739 (E_RNA)
where:
Base-Base interactions energy: -429.467
where: short stacking energy: -163.759
Base-Backbone interact. energy: -0.002
local terms energy: -163.307998
where:
bonds (distance) C4'-P energy: -23.023
bonds (distance) P-C4' energy: -29.999
flat angles C4'-P-C4' energy: -33.103
flat angles P-C4'-P energy: -27.612
tors. eta vs tors. theta energy: -49.571
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -577.620201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.620201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.218081 (E_RNA)
where:
Base-Base interactions energy: -428.310
where: short stacking energy: -162.663
Base-Backbone interact. energy: -0.001
local terms energy: -149.907556
where:
bonds (distance) C4'-P energy: -23.409
bonds (distance) P-C4' energy: -19.454
flat angles C4'-P-C4' energy: -31.307
flat angles P-C4'-P energy: -24.230
tors. eta vs tors. theta energy: -51.508
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: 7, replica: 1
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -556.430599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.430599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.694246 (E_RNA)
where:
Base-Base interactions energy: -420.406
where: short stacking energy: -156.120
Base-Backbone interact. energy: -0.001
local terms energy: -136.287034
where:
bonds (distance) C4'-P energy: -17.933
bonds (distance) P-C4' energy: -23.156
flat angles C4'-P-C4' energy: -30.399
flat angles P-C4'-P energy: -17.438
tors. eta vs tors. theta energy: -47.360
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -535.584302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.584302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.682315 (E_RNA)
where:
Base-Base interactions energy: -405.378
where: short stacking energy: -147.993
Base-Backbone interact. energy: 2.430
local terms energy: -132.734386
where:
bonds (distance) C4'-P energy: -18.604
bonds (distance) P-C4' energy: -24.036
flat angles C4'-P-C4' energy: -32.173
flat angles P-C4'-P energy: -17.832
tors. eta vs tors. theta energy: -40.090
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -549.711384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.711384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.444105 (E_RNA)
where:
Base-Base interactions energy: -411.699
where: short stacking energy: -153.559
Base-Backbone interact. energy: -0.001
local terms energy: -138.744417
where:
bonds (distance) C4'-P energy: -16.955
bonds (distance) P-C4' energy: -28.987
flat angles C4'-P-C4' energy: -28.499
flat angles P-C4'-P energy: -18.897
tors. eta vs tors. theta energy: -45.407
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: 10, replica: 4
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -489.460211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.460211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.387022 (E_RNA)
where:
Base-Base interactions energy: -372.728
where: short stacking energy: -140.003
Base-Backbone interact. energy: -0.587
local terms energy: -117.072057
where:
bonds (distance) C4'-P energy: -14.341
bonds (distance) P-C4' energy: -17.937
flat angles C4'-P-C4' energy: -24.264
flat angles P-C4'-P energy: -23.024
tors. eta vs tors. theta energy: -37.506
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: 3
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -614.878054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.878054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.013401 (E_RNA)
where:
Base-Base interactions energy: -451.519
where: short stacking energy: -176.681
Base-Backbone interact. energy: -0.164
local terms energy: -163.331020
where:
bonds (distance) C4'-P energy: -25.391
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -34.005
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -51.415
Dist. restrs. and SS energy: 0.135 (S_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: 496
Temperature: 0.950000
Total energy: -604.136586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.136586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.193120 (E_RNA)
where:
Base-Base interactions energy: -442.492
where: short stacking energy: -168.060
Base-Backbone interact. energy: -0.042
local terms energy: -161.659406
where:
bonds (distance) C4'-P energy: -27.706
bonds (distance) P-C4' energy: -32.812
flat angles C4'-P-C4' energy: -32.399
flat angles P-C4'-P energy: -20.321
tors. eta vs tors. theta energy: -48.420
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -604.540334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.540334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.731930 (E_RNA)
where:
Base-Base interactions energy: -441.444
where: short stacking energy: -169.416
Base-Backbone interact. energy: -0.000
local terms energy: -163.287274
where:
bonds (distance) C4'-P energy: -30.102
bonds (distance) P-C4' energy: -28.691
flat angles C4'-P-C4' energy: -30.696
flat angles P-C4'-P energy: -22.617
tors. eta vs tors. theta energy: -51.182
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -593.407725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.407725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.508881 (E_RNA)
where:
Base-Base interactions energy: -439.233
where: short stacking energy: -167.592
Base-Backbone interact. energy: -0.001
local terms energy: -154.274234
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -26.177
flat angles C4'-P-C4' energy: -29.985
flat angles P-C4'-P energy: -20.879
tors. eta vs tors. theta energy: -51.379
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -584.339176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.339176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.620347 (E_RNA)
where:
Base-Base interactions energy: -441.763
where: short stacking energy: -167.720
Base-Backbone interact. energy: -0.739
local terms energy: -142.118055
where:
bonds (distance) C4'-P energy: -22.087
bonds (distance) P-C4' energy: -23.345
flat angles C4'-P-C4' energy: -31.406
flat angles P-C4'-P energy: -15.134
tors. eta vs tors. theta energy: -50.146
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -571.872171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.872171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.069974 (E_RNA)
where:
Base-Base interactions energy: -430.791
where: short stacking energy: -163.428
Base-Backbone interact. energy: -0.001
local terms energy: -141.827632
where:
bonds (distance) C4'-P energy: -22.368
bonds (distance) P-C4' energy: -24.880
flat angles C4'-P-C4' energy: -30.743
flat angles P-C4'-P energy: -13.996
tors. eta vs tors. theta energy: -49.840
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -564.190662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.190662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.845848 (E_RNA)
where:
Base-Base interactions energy: -417.189
where: short stacking energy: -165.211
Base-Backbone interact. energy: -0.001
local terms energy: -147.655542
where:
bonds (distance) C4'-P energy: -25.302
bonds (distance) P-C4' energy: -26.565
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -20.333
tors. eta vs tors. theta energy: -45.161
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: 8, replica: 7
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -524.511292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.511292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.594321 (E_RNA)
where:
Base-Base interactions energy: -391.243
where: short stacking energy: -147.570
Base-Backbone interact. energy: 1.895
local terms energy: -138.246219
where:
bonds (distance) C4'-P energy: -27.772
bonds (distance) P-C4' energy: -24.070
flat angles C4'-P-C4' energy: -26.915
flat angles P-C4'-P energy: -17.645
tors. eta vs tors. theta energy: -41.845
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: 9, replica: 6
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -573.084340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.084340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.349628 (E_RNA)
where:
Base-Base interactions energy: -424.350
where: short stacking energy: -160.480
Base-Backbone interact. energy: -0.289
local terms energy: -148.710236
where:
bonds (distance) C4'-P energy: -23.217
bonds (distance) P-C4' energy: -27.278
flat angles C4'-P-C4' energy: -26.899
flat angles P-C4'-P energy: -24.073
tors. eta vs tors. theta energy: -47.243
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -505.957947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.957947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.951609 (E_RNA)
where:
Base-Base interactions energy: -379.186
where: short stacking energy: -144.287
Base-Backbone interact. energy: -0.325
local terms energy: -129.441023
where:
bonds (distance) C4'-P energy: -17.757
bonds (distance) P-C4' energy: -31.852
flat angles C4'-P-C4' energy: -25.304
flat angles P-C4'-P energy: -17.396
tors. eta vs tors. theta energy: -37.133
Dist. restrs. and SS energy: 2.994 (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: 3
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -613.665939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.665939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.901566 (E_RNA)
where:
Base-Base interactions energy: -450.419
where: short stacking energy: -173.343
Base-Backbone interact. energy: -0.156
local terms energy: -163.326652
where:
bonds (distance) C4'-P energy: -25.601
bonds (distance) P-C4' energy: -22.647
flat angles C4'-P-C4' energy: -36.469
flat angles P-C4'-P energy: -27.619
tors. eta vs tors. theta energy: -50.990
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: 10
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -605.815120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.815120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.974812 (E_RNA)
where:
Base-Base interactions energy: -444.109
where: short stacking energy: -170.451
Base-Backbone interact. energy: -0.282
local terms energy: -161.583951
where:
bonds (distance) C4'-P energy: -20.795
bonds (distance) P-C4' energy: -30.363
flat angles C4'-P-C4' energy: -32.915
flat angles P-C4'-P energy: -25.407
tors. eta vs tors. theta energy: -52.104
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -593.128544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.128544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.543760 (E_RNA)
where:
Base-Base interactions energy: -432.886
where: short stacking energy: -169.698
Base-Backbone interact. energy: -0.000
local terms energy: -160.657032
where:
bonds (distance) C4'-P energy: -26.105
bonds (distance) P-C4' energy: -29.095
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -26.298
tors. eta vs tors. theta energy: -49.585
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: 497
Temperature: 1.050000
Total energy: -595.634366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.634366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.996039 (E_RNA)
where:
Base-Base interactions energy: -439.432
where: short stacking energy: -169.767
Base-Backbone interact. energy: -0.178
local terms energy: -156.385462
where:
bonds (distance) C4'-P energy: -22.267
bonds (distance) P-C4' energy: -30.908
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -23.637
tors. eta vs tors. theta energy: -48.850
Dist. restrs. and SS energy: 0.362 (S_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: 497
Temperature: 1.100000
Total energy: -585.093358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.093358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.473620 (E_RNA)
where:
Base-Base interactions energy: -428.462
where: short stacking energy: -159.821
Base-Backbone interact. energy: -0.701
local terms energy: -156.445968
where:
bonds (distance) C4'-P energy: -25.258
bonds (distance) P-C4' energy: -24.367
flat angles C4'-P-C4' energy: -33.177
flat angles P-C4'-P energy: -24.514
tors. eta vs tors. theta energy: -49.130
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -580.656484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.656484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.759757 (E_RNA)
where:
Base-Base interactions energy: -431.106
where: short stacking energy: -161.090
Base-Backbone interact. energy: -0.122
local terms energy: -150.295894
where:
bonds (distance) C4'-P energy: -32.934
bonds (distance) P-C4' energy: -20.446
flat angles C4'-P-C4' energy: -27.061
flat angles P-C4'-P energy: -21.351
tors. eta vs tors. theta energy: -48.504
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -568.375334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.375334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.683613 (E_RNA)
where:
Base-Base interactions energy: -421.660
where: short stacking energy: -159.089
Base-Backbone interact. energy: -0.280
local terms energy: -146.744063
where:
bonds (distance) C4'-P energy: -25.425
bonds (distance) P-C4' energy: -21.323
flat angles C4'-P-C4' energy: -28.054
flat angles P-C4'-P energy: -23.895
tors. eta vs tors. theta energy: -48.047
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: 8, replica: 6
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -560.429160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.429160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.030015 (E_RNA)
where:
Base-Base interactions energy: -416.114
where: short stacking energy: -159.477
Base-Backbone interact. energy: -0.001
local terms energy: -144.914825
where:
bonds (distance) C4'-P energy: -26.156
bonds (distance) P-C4' energy: -23.361
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -19.044
tors. eta vs tors. theta energy: -47.074
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: 9, replica: 7
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -532.058170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.058170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.503642 (E_RNA)
where:
Base-Base interactions energy: -397.204
where: short stacking energy: -150.124
Base-Backbone interact. energy: 0.771
local terms energy: -136.071254
where:
bonds (distance) C4'-P energy: -25.663
bonds (distance) P-C4' energy: -24.256
flat angles C4'-P-C4' energy: -27.951
flat angles P-C4'-P energy: -19.739
tors. eta vs tors. theta energy: -38.462
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: 10, replica: 4
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -502.955150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.955150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.285093 (E_RNA)
where:
Base-Base interactions energy: -381.602
where: short stacking energy: -143.238
Base-Backbone interact. energy: -0.738
local terms energy: -121.945160
where:
bonds (distance) C4'-P energy: -14.181
bonds (distance) P-C4' energy: -27.710
flat angles C4'-P-C4' energy: -26.235
flat angles P-C4'-P energy: -15.933
tors. eta vs tors. theta energy: -37.886
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: 10
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -613.820765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.820765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.918352 (E_RNA)
where:
Base-Base interactions energy: -445.017
where: short stacking energy: -173.111
Base-Backbone interact. energy: 0.938
local terms energy: -169.839602
where:
bonds (distance) C4'-P energy: -31.638
bonds (distance) P-C4' energy: -31.567
flat angles C4'-P-C4' energy: -32.490
flat angles P-C4'-P energy: -24.077
tors. eta vs tors. theta energy: -50.068
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -612.369907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.369907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.460042 (E_RNA)
where:
Base-Base interactions energy: -445.829
where: short stacking energy: -171.313
Base-Backbone interact. energy: -0.001
local terms energy: -166.630369
where:
bonds (distance) C4'-P energy: -28.683
bonds (distance) P-C4' energy: -30.255
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -26.092
tors. eta vs tors. theta energy: -49.128
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -609.084781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.084781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.247457 (E_RNA)
where:
Base-Base interactions energy: -444.553
where: short stacking energy: -170.934
Base-Backbone interact. energy: -0.159
local terms energy: -164.535629
where:
bonds (distance) C4'-P energy: -25.671
bonds (distance) P-C4' energy: -32.902
flat angles C4'-P-C4' energy: -32.267
flat angles P-C4'-P energy: -25.399
tors. eta vs tors. theta energy: -48.297
Dist. restrs. and SS energy: 0.163 (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: 9
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -597.200587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.200587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.501300 (E_RNA)
where:
Base-Base interactions energy: -433.419
where: short stacking energy: -167.161
Base-Backbone interact. energy: -0.000
local terms energy: -164.082536
where:
bonds (distance) C4'-P energy: -29.486
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -32.355
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -49.717
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: 5, replica: 8
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -579.853395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.853395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.129615 (E_RNA)
where:
Base-Base interactions energy: -434.863
where: short stacking energy: -159.537
Base-Backbone interact. energy: -0.011
local terms energy: -145.256471
where:
bonds (distance) C4'-P energy: -18.807
bonds (distance) P-C4' energy: -20.593
flat angles C4'-P-C4' energy: -30.008
flat angles P-C4'-P energy: -25.020
tors. eta vs tors. theta energy: -50.829
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -585.993517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.993517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.547384 (E_RNA)
where:
Base-Base interactions energy: -421.854
where: short stacking energy: -161.137
Base-Backbone interact. energy: -0.142
local terms energy: -164.551639
where:
bonds (distance) C4'-P energy: -23.948
bonds (distance) P-C4' energy: -31.286
flat angles C4'-P-C4' energy: -31.787
flat angles P-C4'-P energy: -27.152
tors. eta vs tors. theta energy: -50.378
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: 498
Temperature: 1.200000
Total energy: -578.029699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.029699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.191842 (E_RNA)
where:
Base-Base interactions energy: -433.266
where: short stacking energy: -164.710
Base-Backbone interact. energy: -0.012
local terms energy: -144.913349
where:
bonds (distance) C4'-P energy: -24.240
bonds (distance) P-C4' energy: -24.742
flat angles C4'-P-C4' energy: -26.219
flat angles P-C4'-P energy: -20.611
tors. eta vs tors. theta energy: -49.102
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -551.986831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.986831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.640572 (E_RNA)
where:
Base-Base interactions energy: -407.072
where: short stacking energy: -161.458
Base-Backbone interact. energy: -0.003
local terms energy: -145.564746
where:
bonds (distance) C4'-P energy: -27.643
bonds (distance) P-C4' energy: -26.156
flat angles C4'-P-C4' energy: -25.536
flat angles P-C4'-P energy: -19.309
tors. eta vs tors. theta energy: -46.921
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -505.724965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.724965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.537368 (E_RNA)
where:
Base-Base interactions energy: -384.731
where: short stacking energy: -141.536
Base-Backbone interact. energy: 1.384
local terms energy: -123.190334
where:
bonds (distance) C4'-P energy: -25.734
bonds (distance) P-C4' energy: -29.014
flat angles C4'-P-C4' energy: -19.836
flat angles P-C4'-P energy: -12.311
tors. eta vs tors. theta energy: -36.295
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: 10, replica: 7
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -478.426566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.426566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.790910 (E_RNA)
where:
Base-Base interactions energy: -374.079
where: short stacking energy: -128.466
Base-Backbone interact. energy: 2.692
local terms energy: -107.403196
where:
bonds (distance) C4'-P energy: -25.161
bonds (distance) P-C4' energy: -19.218
flat angles C4'-P-C4' energy: -15.849
flat angles P-C4'-P energy: -13.250
tors. eta vs tors. theta energy: -33.925
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -616.314793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.314793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.476698 (E_RNA)
where:
Base-Base interactions energy: -457.967
where: short stacking energy: -178.571
Base-Backbone interact. energy: -0.001
local terms energy: -158.508324
where:
bonds (distance) C4'-P energy: -23.337
bonds (distance) P-C4' energy: -26.511
flat angles C4'-P-C4' energy: -34.614
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -51.882
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -612.981628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.981628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.209168 (E_RNA)
where:
Base-Base interactions energy: -452.284
where: short stacking energy: -175.355
Base-Backbone interact. energy: -0.211
local terms energy: -160.713670
where:
bonds (distance) C4'-P energy: -24.708
bonds (distance) P-C4' energy: -28.808
flat angles C4'-P-C4' energy: -32.214
flat angles P-C4'-P energy: -25.595
tors. eta vs tors. theta energy: -49.388
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -598.848713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.848713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.067586 (E_RNA)
where:
Base-Base interactions energy: -442.715
where: short stacking energy: -169.016
Base-Backbone interact. energy: -0.001
local terms energy: -156.352238
where:
bonds (distance) C4'-P energy: -20.233
bonds (distance) P-C4' energy: -30.542
flat angles C4'-P-C4' energy: -32.265
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -49.118
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -598.595795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.595795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.735837 (E_RNA)
where:
Base-Base interactions energy: -441.459
where: short stacking energy: -166.656
Base-Backbone interact. energy: -0.002
local terms energy: -157.275020
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -25.329
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -51.221
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -589.384301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.384301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.621604 (E_RNA)
where:
Base-Base interactions energy: -432.551
where: short stacking energy: -162.687
Base-Backbone interact. energy: -0.000
local terms energy: -157.069855
where:
bonds (distance) C4'-P energy: -28.666
bonds (distance) P-C4' energy: -29.024
flat angles C4'-P-C4' energy: -26.905
flat angles P-C4'-P energy: -23.624
tors. eta vs tors. theta energy: -48.851
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: 6, replica: 6
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -584.305693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.305693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.882645 (E_RNA)
where:
Base-Base interactions energy: -439.011
where: short stacking energy: -172.833
Base-Backbone interact. energy: -0.001
local terms energy: -145.870786
where:
bonds (distance) C4'-P energy: -13.352
bonds (distance) P-C4' energy: -26.918
flat angles C4'-P-C4' energy: -32.026
flat angles P-C4'-P energy: -22.766
tors. eta vs tors. theta energy: -50.809
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: 7, replica: 5
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -576.871840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.871840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.549529 (E_RNA)
where:
Base-Base interactions energy: -419.285
where: short stacking energy: -165.650
Base-Backbone interact. energy: -0.547
local terms energy: -158.104593
where:
bonds (distance) C4'-P energy: -21.561
bonds (distance) P-C4' energy: -30.431
flat angles C4'-P-C4' energy: -33.996
flat angles P-C4'-P energy: -22.825
tors. eta vs tors. theta energy: -49.291
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -557.795410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.795410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.043418 (E_RNA)
where:
Base-Base interactions energy: -416.818
where: short stacking energy: -160.571
Base-Backbone interact. energy: -0.001
local terms energy: -141.224633
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -19.682
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -17.144
tors. eta vs tors. theta energy: -47.470
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -513.443883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.443883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.378541 (E_RNA)
where:
Base-Base interactions energy: -383.974
where: short stacking energy: -145.888
Base-Backbone interact. energy: -0.458
local terms energy: -130.946560
where:
bonds (distance) C4'-P energy: -23.921
bonds (distance) P-C4' energy: -23.247
flat angles C4'-P-C4' energy: -25.688
flat angles P-C4'-P energy: -18.641
tors. eta vs tors. theta energy: -39.449
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: 10, replica: 7
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -488.749962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.749962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.967527 (E_RNA)
where:
Base-Base interactions energy: -368.491
where: short stacking energy: -129.312
Base-Backbone interact. energy: -2.246
local terms energy: -121.230620
where:
bonds (distance) C4'-P energy: -21.821
bonds (distance) P-C4' energy: -26.673
flat angles C4'-P-C4' energy: -19.613
flat angles P-C4'-P energy: -17.283
tors. eta vs tors. theta energy: -35.841
Dist. restrs. and SS energy: 3.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -622.271189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.271189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.533503 (E_RNA)
where:
Base-Base interactions energy: -448.984
where: short stacking energy: -173.115
Base-Backbone interact. energy: -0.360
local terms energy: -173.189832
where:
bonds (distance) C4'-P energy: -31.924
bonds (distance) P-C4' energy: -30.759
flat angles C4'-P-C4' energy: -32.808
flat angles P-C4'-P energy: -26.170
tors. eta vs tors. theta energy: -51.530
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -603.639272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.639272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.101269 (E_RNA)
where:
Base-Base interactions energy: -435.089
where: short stacking energy: -168.708
Base-Backbone interact. energy: -0.002
local terms energy: -169.010665
where:
bonds (distance) C4'-P energy: -25.937
bonds (distance) P-C4' energy: -30.791
flat angles C4'-P-C4' energy: -33.939
flat angles P-C4'-P energy: -26.965
tors. eta vs tors. theta energy: -51.379
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -598.269798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.269798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.368179 (E_RNA)
where:
Base-Base interactions energy: -433.976
where: short stacking energy: -162.113
Base-Backbone interact. energy: -0.159
local terms energy: -164.232767
where:
bonds (distance) C4'-P energy: -25.698
bonds (distance) P-C4' energy: -28.177
flat angles C4'-P-C4' energy: -34.612
flat angles P-C4'-P energy: -24.879
tors. eta vs tors. theta energy: -50.867
Dist. restrs. and SS energy: 0.098 (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: 2
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -591.028128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.028128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.231859 (E_RNA)
where:
Base-Base interactions energy: -432.343
where: short stacking energy: -163.198
Base-Backbone interact. energy: -0.240
local terms energy: -158.649752
where:
bonds (distance) C4'-P energy: -26.716
bonds (distance) P-C4' energy: -30.288
flat angles C4'-P-C4' energy: -28.186
flat angles P-C4'-P energy: -23.885
tors. eta vs tors. theta energy: -49.575
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -586.971085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.971085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.352406 (E_RNA)
where:
Base-Base interactions energy: -436.800
where: short stacking energy: -169.454
Base-Backbone interact. energy: -0.245
local terms energy: -150.307982
where:
bonds (distance) C4'-P energy: -20.621
bonds (distance) P-C4' energy: -24.417
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -22.210
tors. eta vs tors. theta energy: -51.816
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -586.196087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.196087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.677594 (E_RNA)
where:
Base-Base interactions energy: -432.507
where: short stacking energy: -163.151
Base-Backbone interact. energy: -0.001
local terms energy: -154.170069
where:
bonds (distance) C4'-P energy: -25.542
bonds (distance) P-C4' energy: -27.046
flat angles C4'-P-C4' energy: -31.682
flat angles P-C4'-P energy: -21.139
tors. eta vs tors. theta energy: -48.762
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 500
Temperature: 1.200000
Total energy: -559.267885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.267885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.632998 (E_RNA)
where:
Base-Base interactions energy: -412.466
where: short stacking energy: -160.232
Base-Backbone interact. energy: -0.124
local terms energy: -147.042884
where:
bonds (distance) C4'-P energy: -21.395
bonds (distance) P-C4' energy: -29.449
flat angles C4'-P-C4' energy: -26.862
flat angles P-C4'-P energy: -20.036
tors. eta vs tors. theta energy: -49.301
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: 8, replica: 5
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -567.268700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.268700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.952408 (E_RNA)
where:
Base-Base interactions energy: -413.177
where: short stacking energy: -159.355
Base-Backbone interact. energy: -0.078
local terms energy: -155.846922
where:
bonds (distance) C4'-P energy: -26.984
bonds (distance) P-C4' energy: -29.237
flat angles C4'-P-C4' energy: -31.610
flat angles P-C4'-P energy: -18.501
tors. eta vs tors. theta energy: -49.515
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -487.000732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.000732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.146668 (E_RNA)
where:
Base-Base interactions energy: -359.753
where: short stacking energy: -130.782
Base-Backbone interact. energy: 0.565
local terms energy: -131.958388
where:
bonds (distance) C4'-P energy: -23.054
bonds (distance) P-C4' energy: -28.266
flat angles C4'-P-C4' energy: -26.116
flat angles P-C4'-P energy: -22.151
tors. eta vs tors. theta energy: -32.370
Dist. restrs. and SS energy: 4.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -505.610580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.610580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.880720 (E_RNA)
where:
Base-Base interactions energy: -382.261
where: short stacking energy: -143.518
Base-Backbone interact. energy: 1.371
local terms energy: -125.991238
where:
bonds (distance) C4'-P energy: -23.685
bonds (distance) P-C4' energy: -20.270
flat angles C4'-P-C4' energy: -27.696
flat angles P-C4'-P energy: -17.227
tors. eta vs tors. theta energy: -37.113
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: 1, replica: 10
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -608.041913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.041913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.473440 (E_RNA)
where:
Base-Base interactions energy: -441.499
where: short stacking energy: -170.050
Base-Backbone interact. energy: -0.000
local terms energy: -166.974323
where:
bonds (distance) C4'-P energy: -24.346
bonds (distance) P-C4' energy: -32.024
flat angles C4'-P-C4' energy: -36.306
flat angles P-C4'-P energy: -26.415
tors. eta vs tors. theta energy: -47.883
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: 2, replica: 3
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -604.265013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.265013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.311035 (E_RNA)
where:
Base-Base interactions energy: -446.364
where: short stacking energy: -173.635
Base-Backbone interact. energy: -0.156
local terms energy: -157.790646
where:
bonds (distance) C4'-P energy: -23.532
bonds (distance) P-C4' energy: -30.946
flat angles C4'-P-C4' energy: -31.849
flat angles P-C4'-P energy: -22.851
tors. eta vs tors. theta energy: -48.612
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 501
Temperature: 1.000000
Total energy: -604.809048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.809048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.856611 (E_RNA)
where:
Base-Base interactions energy: -445.046
where: short stacking energy: -168.500
Base-Backbone interact. energy: -0.002
local terms energy: -159.808576
where:
bonds (distance) C4'-P energy: -26.072
bonds (distance) P-C4' energy: -28.718
flat angles C4'-P-C4' energy: -34.934
flat angles P-C4'-P energy: -22.566
tors. eta vs tors. theta energy: -47.519
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 501
Temperature: 1.050000
Total energy: -594.996879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.996879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.256796 (E_RNA)
where:
Base-Base interactions energy: -445.256
where: short stacking energy: -174.201
Base-Backbone interact. energy: -0.000
local terms energy: -150.000766
where:
bonds (distance) C4'-P energy: -19.836
bonds (distance) P-C4' energy: -23.839
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -26.213
tors. eta vs tors. theta energy: -50.057
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -588.602310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.602310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.923190 (E_RNA)
where:
Base-Base interactions energy: -425.368
where: short stacking energy: -165.164
Base-Backbone interact. energy: -0.000
local terms energy: -163.555036
where:
bonds (distance) C4'-P energy: -21.287
bonds (distance) P-C4' energy: -29.904
flat angles C4'-P-C4' energy: -35.814
flat angles P-C4'-P energy: -26.719
tors. eta vs tors. theta energy: -49.831
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: 6, replica: 9
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -583.260321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.260321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.462595 (E_RNA)
where:
Base-Base interactions energy: -428.029
where: short stacking energy: -162.885
Base-Backbone interact. energy: -0.138
local terms energy: -155.294683
where:
bonds (distance) C4'-P energy: -18.350
bonds (distance) P-C4' energy: -22.955
flat angles C4'-P-C4' energy: -34.576
flat angles P-C4'-P energy: -26.882
tors. eta vs tors. theta energy: -52.532
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -567.457302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.457302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.590828 (E_RNA)
where:
Base-Base interactions energy: -428.881
where: short stacking energy: -162.307
Base-Backbone interact. energy: -0.228
local terms energy: -138.481515
where:
bonds (distance) C4'-P energy: -23.298
bonds (distance) P-C4' energy: -23.576
flat angles C4'-P-C4' energy: -27.139
flat angles P-C4'-P energy: -17.239
tors. eta vs tors. theta energy: -47.229
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -508.910482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.910482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.524623 (E_RNA)
where:
Base-Base interactions energy: -381.499
where: short stacking energy: -139.323
Base-Backbone interact. energy: -0.224
local terms energy: -129.802118
where:
bonds (distance) C4'-P energy: -18.337
bonds (distance) P-C4' energy: -30.302
flat angles C4'-P-C4' energy: -24.893
flat angles P-C4'-P energy: -18.370
tors. eta vs tors. theta energy: -37.901
Dist. restrs. and SS energy: 2.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 501
Temperature: 1.300000
Total energy: -558.202509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.202509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.885239 (E_RNA)
where:
Base-Base interactions energy: -421.297
where: short stacking energy: -153.799
Base-Backbone interact. energy: -0.008
local terms energy: -137.783268
where:
bonds (distance) C4'-P energy: -22.644
bonds (distance) P-C4' energy: -14.551
flat angles C4'-P-C4' energy: -31.773
flat angles P-C4'-P energy: -18.825
tors. eta vs tors. theta energy: -49.989
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -524.661290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.661290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.735837 (E_RNA)
where:
Base-Base interactions energy: -394.512
where: short stacking energy: -139.226
Base-Backbone interact. energy: 3.113
local terms energy: -133.336608
where:
bonds (distance) C4'-P energy: -23.585
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -27.895
flat angles P-C4'-P energy: -17.382
tors. eta vs tors. theta energy: -39.115
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 10 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 14205086
moves confirmed later: 14406764
all moves confirmed: 28611850
percent of confirmed moves: 3.576481
current total energy: -578.678959
recalc. total energy: -578.678959
replica 3 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 13717014
moves confirmed later: 13908698
all moves confirmed: 27625712
percent of confirmed moves: 3.453214
current total energy: -547.980966
recalc. total energy: -547.980966
replica 2 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 14723352
moves confirmed later: 14924043
all moves confirmed: 29647395
percent of confirmed moves: 3.705924
current total energy: -565.032170
recalc. total energy: -565.032170
replica 8 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 13892050
moves confirmed later: 14082123
all moves confirmed: 27974173
percent of confirmed moves: 3.496772
current total energy: -556.579835
recalc. total energy: -556.579835
replica 9 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 13691242
moves confirmed later: 13882249
all moves confirmed: 27573491
percent of confirmed moves: 3.446686
current total energy: -552.846976
recalc. total energy: -552.846976
replica 6 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 13941516
moves confirmed later: 14133429
all moves confirmed: 28074945
percent of confirmed moves: 3.509368
current total energy: -559.216271
recalc. total energy: -559.216271
replica 1 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 13683168
moves confirmed later: 13865185
all moves confirmed: 27548353
percent of confirmed moves: 3.443544
current total energy: -510.602448
recalc. total energy: -510.602448
replica 7 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 15138557
moves confirmed later: 15364494
all moves confirmed: 30503051
percent of confirmed moves: 3.812881
current total energy: -444.024644
recalc. total energy: -444.024644
replica 5 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 13687553
moves confirmed later: 13878566
all moves confirmed: 27566119
percent of confirmed moves: 3.445765
current total energy: -520.390511
recalc. total energy: -520.390511
replica 4 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 16772859
moves confirmed later: 17033985
all moves confirmed: 33806844
percent of confirmed moves: 4.225855
current total energy: -447.536887
recalc. total energy: -447.536887
out arg RESULTS//1/PHYHIPL_2-2b3757b7_01
Time of doing 8000000 iterations: 10328.944 seconds